Almanac 2012

Analytical Tables
and Product Overview

Analytical Tables and Product Overview

Innovation with Integrity

Innovation with Integrity

Analytical Solutions
Analytical Solutions
1

Bruker
the performance leader
in life science and
analytical systems.
Right from the beginning, which is now more than
fifty years ago, Bruker has been driven by a single idea:
to provide the best technological solution for each
analytical task.
Today, worldwide, more than 5,400 employees in over
70 locations on all continents are focusing their efforts
on this permanent challenge. Bruker systems cover
a broad spectrum of applications in all fields of research
and development and are used in all industrial production
processes for the purpose of ensuring quality and rocess
reliability. Bruker continues to build upon its extensive
range of products and solutions, expand its broad base
of installed systems and maintain a strong reputation
amongst its customers. As one of the world's leading
analytical instrumentation companies, Bruker remains
focused on developing state-of-the-art technologies
and innovative solutions for todays ever complex
analytical questions.

Bruker Innovation with Integrity

Life
Science

Quality &
Process Control

Materials
Research

Food &
Environment

Pharma &
Biotech

Clinical
Research

ISBN-13 978-3-929431-25-4

X-Ray and Elemental Analysis

X-Ray Fluorescence (XRF)
X-Ray Diffraction (XRD)
Crystallography
Energy Dispersive X-Ray Spectroscopy (EDS)
Optical Emission Spectroscopy (OES)
CS/ONH Analysis
Magnetic Resonance
Nuclear Magnetic Resonance (NMR)
Magnetic Resonance Imaging (MRI)
Electron Paramagnetic Resonance (EPR)
Mass Spectrometry and Chemical Analysis
FT-Mass Spectrometry (FTMS)
MALDI
Liquid Chromatography Mass-Spectrometry (LC-MS)
Inductively Coupled Plasma Mass-Spectrometry (ICP-MS)
Gas Chromatography Mass Spectrometry (GC-MS)
CBRNE Detection
Optical Vibrational Spectroscopy
FT-Infrared Spectroscopy (FT-IR)
Raman Spectroscopy
Near Infrared Spectroscopy (NIR)
Microanalysis
Atomic Force Microscopy (AFM)
Scanning Probe Microscopy (SPM)
Stylus and Optical Metrology
Tribology

Bruker offices
www.bruker.com/map
3

Bruker Corporation
The Bruker name has become
synonymous with the excellence,
innovation and quality that
characterizes our comprehensive
range of scientific instrumentation.
Our trusted solutions encompass
a wide number of analytical
techniques ranging from Magnetic
Resonance to Mass Spectrometry
and Gas Chromatography, to
Microanalysis, Optical, and X-Ray
Spectroscopy. These market- and
technology -leading products
are driving and facilitating many
key application areas such as life
science research, pharmaceutical
analysis, applied analytical chemistry
applications, materials research
and nanotechnology, clinical
research, molecular diagnostics
and homeland defense. Visit our
website to discover more about our
technologies and solutions.
www.bruker.com

Karlsruhe, Germany

Fllanden, Switzerland

Bremen, Germany

Rheinstetten, Germany

Bruker analytical excellence,

acknowledged expertise and
global presence.
Application lab
in Singapore

MR Imaging labs
in Ettlingen, Germany

Magnet Production
in Wissembourg, France

Santa Barbara, USA

Shanghai, China

Wissembourg, France

Singapore

Yokohama, Japan

Fremont, USA

Content:
Nuclear Magnetic Resonance
8 Fourier / Avance III NanoBay
10 Avance III / Avance 1000
12 DNP NMR Spectrometer /
Metabolic Profiler
14 Magnets / Probes
16 CryoProbes & Prodigy / Solid Probes
18 TopSpin / Automation
20 Complete Molecular Confidence (CMC-se)
22 Assure / FoodScreener
24 Hyphenation / Latest Technologies
26 Power Supplies / RF Transmitters
Time Domain NMR
30 the minispec TD-NMR Analyzers
33 HyperQuant
Magnetic Resonance Imaging
36 BioSpec
38 ClinScan
40 PharmaScan
41 Icon
42 BGA-S Gradient Series
43 USR Magnets
44 MRI CryoProbe
45 Micro-Imaging
46 ParaVision / Beyond Standard BioSpecs
Electron Paramagnetic Resonance
50 ELEXSYS
54 ELEXSYS Accessories
55 EMXplus
56 EMXmicro
57 e-scan
Mass Spectrometry
60 MALDI-TOF
62 LC-MS and Ion Trap
64 LC-MS and o-TOF
66 UHR-TOF and FTMS
68 Ion Sources, Software & Applications
70 ICP-MS and GC-MS
72 GC Systems and GC Accessories
74 GC Accessories and Consumables
75 Maldi Biotyper Consumables
CBRN Detection
78 Prepared for a changing world of threats
79 Chemical Hazardous Agent Detection
80 Chemical & Radiation Detection
81 Biological Detection
82 First Responders & Environmental
Protection
83 Software Solutions
Optical Vibrational Spectroscopy
86 FT-IR Spectrometers
88 Remote Sensing Systems
89 Raman Spectrometers
90 FT-IR & Raman Microscopy
91 FT-NIR Spectrometers
92 Process Analytical Technologies
93 Opus-Spectroscopy Software
Analytical X-ray, AFM, OES
96 X-ray Diffraction
99 X-ray Fluorescence Analysis
102 Optical Emission Spectrometry
104 CS / ONH Analysis
106 Microanalysis
107 Chemical and Biological Crystallography
Atomic Force Microscopy
110 Atomic Force and Scanning
Probe Microscopy
111 Stylus and Optical Metrology

Tables
T 2 38 NMR Tables
T 39 48 X-Ray

Diffractometry Tables
T 49 53 EPR / ENDOR Tables
T 54 61 IR Spectroscopy
and Raman Tables
T 62 76 Mass Spectrometry
Tables
T 77 85 Chemical Tables
T 86 94 Physical Tables
T 95 96 International
Dailing Codes /
World Time Zones

2012 Monthly Calendar

Participation at Exhibitions
and Conferences
Bruker Users Meetings
worldwide
Training Courses
Represents public holidays.

Nuclear Magnetic
Resonance
Solutions for Life Sciences
and Analytical Research

Innovation with Integrity

NMR
7

Fourier
Dedicated high-resolution NMR spectrometer delivers affordable NMR for
all your common applications in education and routine chemistry research
Fourier brings NMR within everyones
reach. It delivers powerful performance
at extremely compact size, low weight
and most importantly, minimal cost.
With its new Fourier probe technology
and a unique push-button, power on/off
concept, ease of siting and handling is
guaranteed. Designed and built by the
worlds NMR market leader,
Fourier unique qualities include the

industry standard operating software,

TopSpin. TopSpins various tools for
exploring the world of NMR make
Fourier the ideal solution for chemistry education and routine analysis.
Researchers have access to numerous
pre-defined 1D and 2D experiments
and interactive, automated processing
tools help to transfer spectroscopic
data into a corresponding report.

Benefits
n
Affordable

NMR spectrometer for

Chemistry Education and Small
Molecule Analysis
n
Industry Standard TopSpin software
n
Providing higher throughput with
the SampleXpress Lite 16 position
sample changer
n
Proven IconNMR software for
automation control
n
New robust Fourier NMR probe
for easiest handling
n
1D/2D Proton and Carbon NMR
for every Chemist
Easy sample loading
on the SampleXpress Lite

Sample setup with the intuitive IconNMR interface

Avance III NanoBay

The Most Fully Integrated State- f- he- rt NMR Spectrometer Ever
o t
A
The Avance III NanoBay is the most
comprehensively integrated, state-ofthe-art NMR spectrometer ever
produced. The NanoBays innovative
design sees Brukers high-performance
Avance III NMR spectrometer
technology boldly held within an
exceptionally compact enclosure.

It delivers high-productivity with

highest quality NMR information for
pharmaceutical and industrial chemists,
as well as food analysis, diagnostics
research and other small molecule
applications.

Amix provides a collection of powerful

tools that enable statistical and spectroscopic
analyses of your NMR data. For a wide variety
of applications, such as metabolomics, small
molecules research and mixture analysis an
increase in productivity can be achieved.

IconNMRTM is the graphical user interface for

fully automated acquisition and processing. This
productivity tool excels whenever large
numbers of samples accrue, or where multiple
users access your spectrometer.

Benefits
Ultra compact, innovative
design high-end NMR
spectrometer
Available at 300 and 400 MHz
Featuring UltraShield TM Plus
magnet technology
Easy siting in small analytical
laboratories
TopSpinTM - Intuitive routine
user interface
Based on well-proven
Avance III spectrometer
technology
High-fidelity NMR information
for a wide range of chemical
applications
Avance III NanoBay 400 MHz spectrometer

Avance III
The Avance III is the ultimate
NMR platform for life-sciences and
materials research. Robust, automated
and easy-to-use it is the ideal NMR
analysis system for the pharmaceutical, biotech, and chemical industries,
for metabonomics, materials science,
molecular diagnostics, and much more.
The Avance III is the newest generation
in the very successful Avance series,
which has established Bruker as the
clear technological and market leader in
NMR and pre-clinical MRI worldwide.
The Avance III spectrometer architecture
is designed around an advanced digital
concept which provides an optimized
pathway for high-speed RF generation
and data acquisition with highly modular
and scalable transmitters and multiple
receiver channels.
The Avance III platform provides
25 ns event timing (12.5 ns clock), and
simultaneous phase, frequency and
amplitude switching with capabilities

Ultra-High Field Avance III 850 MHz NMR system

10

that exceed the requirements of even

the most demanding solid-state NMR
experiments. The second-generation
digital receiver technology delivers
high dynamic range, high digital resolution and large-bandwidth digital filtering.
The unique digital lock system provides
the utmost in field/frequency stability.

Benefits
Patented Direct Digital
Synthesis
One-chip RF generation
Timing Resolution: 12.5 ns
Minimum event time: 25 ns
High-speed RF generation
and data acquisition
Scalable transmitters and
multiple receiver channels
High-dynamic range and
digital resolution
Large-bandwidth digital
filtering

Avance 1000
Bruker is proud to provide the worlds highest
field NMR system of highest sensitivity
and dispersion to the scientific research
community. With this instrument, research
in biochemistry, structural biology and
other molecular research will be pushed to
new frontiers.
The first Avance 1000 NMR system equipped
with a CryoProbe has been installed at the
new Centre de RMN Trs Haut Champs in
Lyon, France.
n 1 GHz NMR system with 23.5 T persistent
superconducting magnet
n Standard bore, 54 mm diameter
n UltraStabilized sub-cooling technology,
achieving the highest field and most
compact magnet coil at this field strength
n Proprietary jointing technology enabling high
current and high-field joints with minimum
resistance for maximum field stability
n 5-mm triple-resonance CryoProbe, enabling
unique 1 GHz NMR applications
n 1.3-mm, 2.5-mm & 3.2-mm double and
triple resonance MAS probes, enabling
unique 1 GHz NMR solids applications

RNA, 3D NOESY-(13C)-HSQC at 1 GHz

with CryoProbe

Worlds First 1 NMR System Installed

1GHz (23.5 T) UltraStabilized magnet
installed at Centre de RMN Trs Haut
Champs, Lyon, Fr. Courtesy: Prof. L. Emsley.

RNA, 1 GHz vs 800 MHz

NMR structure
determination of the
conserved secondary
structural motif of
23S rRNAs by
John King,
Christos Shammas
and Vasudevan
Ramesh, (University
of Manchester).

Solid State NMR 15N-13C correlations

at 1 GHz

35 Hz

27 Hz

(15N)

T49

ppm

G14
G41
G38
G9

110

T53
T51

115

T18

N37

T25
K28

N35

V21
Y45

F30

120

A24

V29

K31
D36

Q32

E42

K50
V54

A48
V39
Y33

K4

K10

Y3

E15

D47

A34

125

T17

T16

E27

Comparison of 13C planes of the 1 GHz and

800 MHz 3D NOESY-(13C)-HSQC spectra.
(A) (139.29ppm) (A27) (B) (138.96 ppm)
arising from G20 H8 proton and the NOEs
observed thereof to G19.

A26
W43

N8
A23

A20

I6

K13

Acknowledgements:

E19

T55

Q2

L5
D46

L7

L12

130
F52
D40
E56

135
180

178

176

174

(13C) / ppm

172

170

168

180

178

176

174
172
(13C) / ppm

170

168

NCO correlation recorded on U[ N, C]-microcrystalline

GB1 without (left) and with (right) a S3E J-decoupling
block; 60 kHz MAS, T1max=40 ms, T2max=50 ms,
NS=48, exp. time=17 hrs.
15

13

Dr. Moreno Lelli, Dr. Jzef Lewandowski,

Dr. Guido Pintacuda, Dr. Anne Lesage,
Dr. Benedicte Elena, and
Prof. Lyndon Emsley
with CRMN, Lyon, France.

11

DNP-NMR Spectrometer
Sensitivity Boost for Biomolecular NMR
Dynamic Nuclear Polarization (DNP)
experiments transfer polarization from
electron to nuclear spins enhancing
sensitivity and dramatically reducing
signal averaging time. Bruker Avance
DNP-NMR Spectrometers are designed
specifically for solid-state NMR,
delivering unsurpassed sensitivity for
exciting new applications.

Benefits
263 GHz DNP - NMR Spectrometer
DNP CPMAS of 13C-Proline
13
DNP = 45
C CPMAS
spectra with
and without
microwaves
irradiation of
a micro-crystalline yeast
Triose Phos13
C Chemical Shift (ppm)
phate IsoCourtesy of Prof. Ann McDermott,
merase (TIM)
Columbia University
frozen
solution with 20 mM TOTAPOL. 32 scans,
2 s recycle delay, 9 kHz MAS, 100 K sample
temperature, 400 MHz 1H frequency.

DNP on membrane proteins

13

C Chemical Shift (ppm)

13

C Chemical Shift (ppm)

Courtesy of Prof. David Weliky, Michigan State University

12

DNP-enhanced solid-state
NMR experiments at high field
Polarization enhancement
yields up to a factor of 80 gain
in sensitivity, to date
Unique high power 263 GHz
micro-wave source with easy-
to-use software-controlled
high-power gyrotron (9.7 T)
Microwave transmission line
designed for optimum beam
propagation to the sample
Low-temperature MAS probe
technology with cold spinning
gas supply and built-in wave
guide
1
395 GHz (600 MHz H)
and 528 GHz (800 MHz 1H)
spectrometers in development

DNP experiments on membrane-associated

HIV gp41protein with uniform 13C,15N labeling at
Ala-6 and Gly-10. (a) 13C CPMAS spectra with and
without waves showing a factor of 22 DNP signal
enhancement at 100 K, 8 kHz MAS, 32 scans, 5 s
recycle delay. (b) DNP-enhanced DARR 13C-13C
correlation experiment with 15 ms mixing time,
32 scans, 8 kHz MAS, and 200 points in f1.

Metabolic Profiler
Metabolic profiling and finger printing
is a key process in the pharmaceutical
industry for studying drug efficacy or
toxicology. In clinical research, metabolic
profiling helps to identify biomarker compounds for early disease detection and
monitoring, and enables researchers to
study the effects of drugs in biological
systems in a rapid and robust method.

Integrated Analysis
The Metabolic Profiler is a dedicated,
integrated LC-NMR/MS solution for
metabolic analysis featuring an
Avance NMR spectrometer and a
micrOTOF-Q II. This system provides
a simple, easy to use and inexpensive
base for acquiring the spectroscopic
data needed for basic metabolic
profiling. The system delivers the
integration of automated sample
handling, acquisition, collection and
archiving of your data, and enables
the comparative and statistical analysis
needed for your research.

Data Management
SampleTrack is an Oracle -based
information system that utilizes SQL
tools for organizing, searching and
archiving sample information, which can
simplify experimental control of large
sample sets.

Statistical Analysis
The AMIX program provides a comprehensive range of powerful tools that
enable statistical and spectroscopic
analyses of both your NMR and MS data.
AMIX features Pattern Match - which
can define spectral patterns in multiple
ways and project these to spectra. In
addition, the Multi-Integration features
can be used to identify and quantify
metabolites in complex mixtures.

Reference Compound Spectral

Database
The most complete metabolite NMR
spectral database available which contains over 17,000 spectra of the most
common endogenous metabolites.
By taking into account the effects of
pH, field strength and by using one
as well as two dimensional NMR data,
the database enables the assignment
of metabolites in biofluids, cell extracts
and tissues in a unique and unambiguous way. Linking the database to AMIX
enables automatic investi-gations, such
as matching to mixture spectra. Direct
integration into statistical data evaluation
is also possible.
Analysis with AMIX

AMIX analyzes data and is linked to the Spectral

Database for further comparative analysis.

13

Magnets
Bruker has specialized in the design
and production of magnets and cryogenic systems for a wide range of
applications, becoming the worlds largest manufacturer of superconducting
magnets for NMR. Bruker is engaged
in every aspect of the magnet business
including research and development,
production and testing, individual
site planning, as well as service and
support.

UltraStabilized
UltraStabilized is our innovative
magnet technology for Ultra-High Field
NMR up to 1000 MHz. This proprietary
technology provides reliable, stable
operation at reduced helium bath temperature and ambient pressure.

Ascend 500, 600, and 700 MHz systems

14

US2
The US represents the efficient combination of Brukers renowned magnet
technologies (UltraStabilized and UltraShield) for enhanced system
performance and siting flexibility at UltraHigh Field strength.

Ascend
This new magnet line at 400 to 850 MHz
incorporates the key technologies of
the well-established UltraShield Plus
magnets, with new innovations for
superior performance. The AscendTM
magnet design features advanced
superconductor technology, enabling the
design of smaller magnet coils, resulting
in a significant reduction in the size of
the cryostat. Ascend magnets are
therefore easier to site, safer to run
and have lower operational costs.
These high-performance systems are
ideal for structural biology research and
materials research applications.

Probes
X Observe Probes
These probes are optimized for observation of X-nuclei. They are available in
selective or broadbanded versions for
double, triple and quadruple resonance
experiments, including automated tuning
and matching.

H Inverse Probes

The inner coil of these versatile probes,

in multinuclear or selective configuration, is fully optimized for 1H observation
at highest sensitivity with optimal lineshape. The available configurations and
choices of X-nuclei are identical to those
for X Observe Probes.

Inverse MicroProbes
For highest H sensitivity per mole
of substance, e.g. in natural products applications, Bruker offers 1- and
1.7-mm 1H/13C/15N fixed-frequency
probes.

SmartProbe

SmartProbe
The SmartProbeTM delivers highest
sensitivity on both the multinuclear
and proton channel. The SmartProbe
design exclusively features a broadband
frequency channel enabling fully automated applications on protons and the
widest range of X-nuclei. This unique
probe technology enables fluorine applications including 19F observe with 1H
decoupling and vice versa.

SmartProbe Applications with X-nuclei

Decaborane 11B COSY

Comparison of the 19F, 1H HOESY and HMBC

experiment. While the HOESY spectrum has a
correlation to the proton of the heterocycle, the
HMBC shows a correlation to the NH protons.

15

CryoProbes & Prodigy

CryoProbe Prodigy

CryoProbe technology has

delivered the single largest increase in detection
sensitivity ever achieved in
the evolution of NMR equipment. The factor 3-4 jump in
sensitivity enables the use
of correspondingly smaller
sample quantities that are
impractical with conventional
probes, or enables the user
to increase sample throughput up to
16-fold.

a conventional 5-mm probe. For

optimal X-nucleus detection we
offer the 5-mm Quad CryoProbe in
13
C/ 31P/19F/1H and 15N/13C/ 31P/1H
versions. All high-resolution CryoProbes
are equipped with a 2H lock and a
Z-gradient. A 1H micro-imaging
CryoProbe is also offered to enhance
the study of sample structure and
properties in the micrometer range.

Product Lines
Bruker offers the largest range of
CryoProbe configurations from 400
MHz to 1000 MHz, including proton
optimized probes such as our 1.7- and
5-mm inverse triple-resonance probes,
as well as 10-mm dual 13C observe
probes.
The 1.7-mm Micro-CryoProbe offers an
increase in sensitivity per mole of more
than an order of magnitude compared to
CryoProbe Prodigy with pump and control unit

SNR Comparison with Conventional RT Probe

Prodigy
CryoProbe Prodigy

BBO RT Probe

Comparison of the 13C-sensitivity of a standard

BBO probe with the CryoProbe Prodigy at 400
MHz. Sample: 50 mM quinine, 32 scans each.

16

CryoProbe Prodigy, a new, revolutionary CryoProbe that delivers tremendous

boosts in sensitivity at an affordable
price. Costing significantly less than a
conventional CryoProbe, the broadband
CryoProbe Prodigy uses nitrogen-cooled
RF coils and preamplifiers to deliver
a sensitivity enhancement over room
temperature (RT) probes of a factor of
2 to 3 for X-nuclei from 15N to 31P. The
sensitivity gain on the proton channel
exceeds standard probe performance by
a factor of 2 or more.

Solid Probes
Our comprehensive range of the
most advanced solids probes are ideal
for inorganic and biological samples
using experiments such as CP, d.CP,
MQMAS, or REDOR.
Maximal spinning rates are 70 kHz
for the ultra-high speed 1.3-mm MAS
probe for materials science, 30 kHz for
the 3.2-mm triple-resonance Efree MAS
probe for protein research, and 15 kHz
for the 4-mm HR-MAS probe with
Z gradient for metabolomics studies.
The BioSolids probe product line is
based on one of two technologies,
TL 2 or Efree. For optimum performance
these probes are configured as fixed
frequency triple resonance probes,
most often requested for proton, carbon
and nitrogen. TL 2 probes yield the best
overall sensitivity with high 1H sensitivity for inverse detection experiments.

Efree
Efree probes are specifically designed to
minimize RF heating. The two coil configuration provides enhanced sensitivity
for 13C and 15N and the highest tuning
and matching stability for safe, long term
experiments. Minimized RF heating
ensures the integrity of your protein, even
while operating at room temperature.

Efree probe

TL2
TL 2 technology is the choice when
high-decoupling fields are needed for
optimum decoupling in J-coupling based
experiments and when sample heating is not an issue. TL 2 probes are best
used for dry and non-salty samples, or
samples that are kept in a frozen state.

1.9-mm MAS
The new 1.9-mm MAS probe now
enables fast spinning of nuclei less
sensitive than 19F and 1H, offering
42 kHz spinning frequency at 10 L
active sample volume.
NMR using fast magic angle spinning

1.3-mm MAS
The 1.3-mm probe product line provides
the highest spinning speeds coupled
with high-sensitivity and RF fields.
Where sample heating might become an
issue, convenient low power decoupling
can be employed.
700 MHz 2D FSLG-HETCOR
of L-tyrosine-HCl. Spinning
frequency was 42 kHz, RF field
for FSLG was 140 kHz. Projections are 1D 13C CP/ MAS and 1H
wPMLG-5 spectra, respectively.
Note that only directly bonded
1
H 13C correlations are visible.

NCO PAIN CP with ultrafast

sample rotation. Spectra with
3 ms (red) and 6ms (blue) mixing
time for long distance contacts
in GB1 at 60 kHz rotation, 5C
with 7580 kHz, 13C, 15N and
15 kHz on 1H. (Lewandowski et
al. JACS 129, 728 (2007))

17

TopSpin
Ideal for first-time spectrometer users as
well as routine users, TopSpins different
acquisition tools make it easy for both
beginner and expert to find their way to
an NMR spectrum.
TopSpin provides a wealth of data processing visualization and administration
features, including:
Comprehensive set of functionalities
for dealing with 1D to 5D data includ-
ing automatic forward/backward or
delayed linear prediction
Inverse Fourier transform processing
of rows, columns, planes and sub-
cubes of nD datasets
Interactive and automatic multi-dimen-
sional peak picking and integration..

Features
PC-standard user interface
offers easy accessibility for
Windows and Linux users
Comprehensive functionalities
for processing, displaying and
analyzing single and multi-
dimensional spectra
Intuitive acquisition
Non-uniform sampling
Small molecule characteriza-
tion
BioTools - Biomolecular
NMR made easy
Method development environ-
ment
Result publishing, predefined
and user-defined layouts
Lineshape analysis for solid-
state NMR, including dynamic
NMR
Regulatory compliance sup-
port tools (audit trailing, elec tronic signature, autoarchiving)
Special licenses for students
and universities

TopSpin User Interface

TopSpin for Mac OS X

Entirely programmed in the native Apple
Mac OS X environment, the new
TopSpin software caters to MAC users
familiarity with the unique and intuitive
characteristics of that operating system,
while maintaining the proven capabilities, look and feel of TopSpin. Incorporating a comprehensive range of NMR
data analysis, processing and simulation
features, TopSpin includes modules for
efficient small molecule characterization
and structural biology research.
TopSpin 3.1 on Mac

18

Automation
Avance NMR systems meet the
most demanding of automation needs
by streamlining every aspect of NMR
analysis, including sample submission,
sample preparation, automatic probe
tuning, data acquisition, processing,
data distribution and archiving. Depending upon the laboratorys needs or
goals, automation may involve highthroughput screening, overnight automation or multi-user open access.

IconNMR
This productivity tool excels whenever
large numbers of samples are submitted
for standardized experiments, or when
many users access the spectrometer.
IconNMRTM supports sample changers
and sample preparation robots. The user
can set up or supervise measurements
remotely via a Web browser from a desktop or pocket PC.

SampleJet
SampleJet changer for 300-700 MHz
NMR systems offers both high-throughput as well as individual sample capabilities in a single NMR sample changer.
Its versatile design can accept samples
from five 96-position racks, allowing
batch analysis of up to 480 tubes. In
addition, the SampleJet easily accepts
single tube samples via a separate carousel that can hold up to forty-seven
1-, 1.7-, 3- and 5-mm tubes.

SampleXpress

SampleXpress

Brukers easy-to-use, cost effective

solution for medium-throughput automation in NMR routine and research
applications. Its compact, exceptionally
integrated design drastically reduces
sample exchange times to just a few
seconds, making SampleXpressTM ideal
for optimizing throughput in standard
NMR service laboratories running
30-100 samples per day. In addition,
efficiency is maximised thanks to
interchangeable, easy-fill cassette
modules that can be loaded off-system
and in parallel with current experiments.
The system is also equipped with
integrated bar code reader for automatic
sample identification.

SampleCase
SampleCaseTM is the first NMR automation solution that provides easy, safe
and convenient access to fully-fledged
NMR automation at user height.
Ensuring simple random access automation without the need for steps or
ladders, it also enables manual insertion
and ejection of samples with the simple
push of a button. The user-friendly
system can be fitted to almost any
Bruker NMR magnet.
SampleCase

19

Complete Molecular Confidence (CMCTM)

CMC-i:
Structure Consistency Analysis
Only complete computational NMR
spectral analysis provides a safe assessment of the consistency between a
given structure and its 1H NMR spectrum. Finally overcoming tedious manual
procedures, optimizing predicted spectral parameters to match experimental
data using iterative spectral analysis is
now possible in full automation.
n
Complete

NMR spectral analysis

yielding fully assigned spectra and
highly accurate spectral parameters
extracted from data, even for overlap-
ping signals and strongly coupled
spin systems

n
Benefits

from PERCHs highly

sophisticated algorithms for predicting
chemical shifts and couplings and
optimizing them to match the
experimental data using iterative
quantum mechanical spectral analysis

n
Extremely

safe assessment of the

consistency between a given struc-
ture and its 1H NMR spectrum data
based upon the quality of the fit and
the similarity between predicted
and actual spectral parameters, with
optional use of HSQC information

n
Accurate

estimation of sample purity

CMC-q

CMC-q: Absolute Quantification

Complete Molecular Confidence for
quantification (CMC-q) is a complete
workflow solution that facilitates automatic NMR-based quality assurance
in batches.
n
CMC-q

provides quick access to

automated NMR quality assurance
and quantification of larger batches of
samples. Delivering accurate, precise
information on sample concentration
and water content in typical screening
samples, CMC-q also marks questionable structures and provides a
suggestion for spectral assignment.
This is ideally complemented with
LC-MS information such as that
derived from Brukers SmartFormula
program.

n
Operating

on a file-in, file-out basis,

the user supplies an input file describ-
ing the samples to be measured, and
receives an output file of results.

n
The

spectra interpretation function

can also analyze individual datasets
and prepare spectra for publication or
for further analysis.

Single and multiple result view

20

Increasing Speed

CMC-assist: Data Interpretation

and Workflow Steamlining
The most powerful software tool for
interactive, assisted NMR data analysis is now available. Designed for NMR
end-users, CMC-assist efficiently
extracts information from complex
NMR data, conducts assessments and
generates detailed reports for direct
transfer to publications, patents and lab
journals. CMC-assist not only excels
as an off-line analysis interface but its
automatied NMR interpretation power
can also be used to generate results
directly at any Bruker NMR instrument
equipped with the latest control software, making it the most efficient and
streamlined NMR workflow on the
market.

Automatic data analysis includes:

- Integration and 1H number
determination
- Multiplet analysis
- Structural assignment
- Consistency statement
- Concentration
Reports include detailed PDF and multip-
let string in different journal formats
Windows, Linux or Mac operation
systems are fully supported

CMC-assist & CMC-se

Seamless integration with Bruker

spectrometers
State-of-the-art analysis engine,
powered by modern human logic
emulation algorithms
Automatic results may be refined
manually

CMC-assist User Interface

CMC-se: Structure Elucidation

CMC-se is an NMR software package
for simple and efficient structure
elucidation of small molecules. With
its innovative approach, CMC-se
accelerates the spectroscopists workflow during the elucidation process by
automating many of the key analysis and
interpretation steps. In combination with
Brukers Avance NMR spectrometer
product line, CMC-se is the only elucidation tool that integrates high-quality
NMR data acquisition with sophisticated
software analysis. CMC-se is available
for the major operating systems: Windows, Linux and Mac OS X.

Simple and efficient structure eluci-

dation of small molecules in drug dis-
covery and natural products research
Automates many of the necessary
analysis and interpretation steps
Seamless integration of NMR
acquisition and sophisticated software
analysis
Enables both accomplished
researchers and beginners to
expedite the elucidation of unknown
substances in diverse pharmaceutical
and chemical applications
Organizes the data for a molecule into
a single project, and provides unique
graphical tools for data visualization
and interpretation

21

Assure
Assure RMS-Raw Material Screening
Impurities and adulterants in starting
materials pose potential health threats
when present in the manufacturing of
pharmaceutical APIs and drug products.
These same impurities and adulterants
may also result in lower production
yields and increased product purificaQuantification

tion. Screening starting materials by

NMR using Assure - Raw Material
Screening identifies problem samples
prior to use and prevents costly manufacturing mistakes. Designed for GMP
and GLP environments, Assure - Raw
Material Screening provides a traceable
record of sample analysis and results.
Applications include pharmaceutical and
chemical production and analytical
reference standards.

Features
n System

Quantification results of main components and

impurities are reported in a simple to read format
with a user defined pass/fail threshold.

Suitability Test for GMP/GLP

Labs
n Automated Data Acquisition
n Automated Quantitative and
Qualitative Analysis
n Automated Report Generation
n QC Report - a pass or fail report
n Detailed Expert Report - total analysis
n Lock-out mode for access-limited users
n Convenience Features
n Sample SBASE/KBASE
n Customizable

Assure SST - System Suitability

Assure-System Suitability Test (SST) is
the ideal tool for any NMR spectroscopy
laboratory. In full automation, the NMR
spectrometer is validated regularly for
instrument performance and optimized
before you run your samples.
Choose from a list of available individual
tests to perform lineshape and sensitivity measurements on your liquid-state
NMR spectrometer that will run at a
time convenient for your facility.

22

Probe-specific parameter settings

enable use on practically any liquid-state
NMR probe.
Assure-SSTs Temperature Calibration
feature calibrates AND adjusts the
temperature of the sample to the actual
desired value. Accuracy in temperature
provides optimal results for spectral
reproducibility from instrument to
instrument.
n Fully

Automated Performance
Validation
n Instrument Optimization
n Monitors performance of walk-up
instruments
n Enables NMR specialist to produce
more results
n Improves data quality
n Meets GLP requirements

FoodScreener
The JuiceScreener, combined with its
SGF Profiling technique, can deliver
huge amounts of information derived
from one single experiment, instead of
multiple individual analysis steps. This
provides higher throughput and reliability than conventional techniques, leading to a significant reduction in cost per
sample. This enables up to 5 times more
sample investigations with no change
in budget, resulting in an improved and
more comprehensive quality control
screening program.

Push-Button Routine
SGF Profiling is a fully automated pushbutton routine that needs no interaction
from the operator. From sample bar code
registration, preparation and handling,
to data acquisition and statistical evaluation, all steps are under the control of
SampleTrack, Brukers laboratory information system.

Spectroscopic Database
Screening is based on a constantly
updated, extensive spectroscopic database that includes thousands of NMR
spectra from mainly authentic juices.
Currently the data base includes about
40 different fruit types from more than
50 production sites worldwide. In
addition, the database also provides
access to hundreds of small molecule
compounds for further analysis of
unknown ingredients.

Features
Fully automated push-button
NMR solution including evalua-
tion and reporting
Simultaneous absolute quantification
of all relevant organic ingredients for
juice assessment
High-throughput with minimal
sample preparation
Reduced cost per sample
Reliable screening method providing
targeted and non-targeted multi-
marker analyses
Enables the detection of unexpected
fraud
Screening is based on an extensive
NMR spectroscopic database of
more than 8000 reference juices,
obtained from production sites all
over the world
Complex statistical models enable
the analysis of: origin authenticity,
species purity, fruit content, false
labeling, production process control
and sample similarity

Origin Authentification of Orange Juice

23

Hyphenation
Major tools for small molecule research
and mixture analysis include HPLC, SPE,
NMR and MS. Bruker offers hyphenated
systems to meet various research needs.
While NMR can be used to investigate
the complete mixture, LC-NMR can analyse the individual compounds separated
by the chromatography. An LC-NMR
interface can easily be added to any NMR
system from Bruker thereby also enabling
hyphenated LC-(SPE)-NMR(/MS) applications. By combining the structural resolving power of NMR for the separated
compounds with the mass accuracy of
the micrOTOF, we can offer the most
complete system for structural analysis
available today.

LC-(SPE)-NMR
Two different methods for coupling are
possible: either by coupling the chromatography system directly to the NMR
spectrometer, or by the intermediate
LC-SPE-NMR-MS Results

Hyphenated system including sample

preparation, NMR, LC and MS

collection of the samples. Direct coupling can be performed as stopflow or

on-flow analysis. For intermediate collection loop-storage or collection on
solid phase extraction (SPE)-cartridges
is possible.
The use of SPE provides an efficient
interface between chromatography and
NMR even enabling the analysis of low
level metabolites.

LC-(SPE)-NMR-MS of Apple Juice high resolution mass

spectra from m/z 355.1034 (upper part) of chlorogenic
acid and the comparison with ion trap library (lower part)
1
H NMR spectrum of chlorogenic acid and the comparison
with reference compound commercially available.

24

Immediate Access to Latest Technologies

Contract Bruker Analytical Services
Everyone can now benefit from Brukers
latest technologies, instrumentation, and
unmatched experience in analytical
applications. We offer supporting services
that include advanced high-resolution
NMR and mass spectrometry applications.
Our customers can benefit from access
to the latest developments in the field
through Brukers cooperations with
academic and industrial research labs.
Our experts can also assist you with
special customized projects.

Benefits
n Short

and long term support increases

project handling capacity
n Latest, most advanced Bruker
technologies
n Unique analytical expertise and
knowledge
n Method development and feasibility
studies

Advanced NMR Services

n Structure

verification and elucidation

and purity control
n Quantitative analysis
n Variable temperature experiments
n Screening methods for pharmaceuti-
cal and clinical research
n Food quality control
n Juice analysis using SGF-profiling
n Metabonomics studies
n Natural product analysis
n Reaction

Customized Projects
When additional measures are needed,
our technical experts will discuss the
range of special capabilities available to
you. Whether it is a short term project
where specialized equipment is a necessity, method development is required or
feasibility studies are needed, we can
help you with our extensive resources.

Additional Analytical Services

n Mass

Spectrometry & Imaging

(ESR) Spectroscopy
n TD (Time Domain) NMR Spectroscopy
n X-ray Diffraction, Crystallography &
Fluorescence
n FT-IR Spectroscopy & Microscopy
n Raman Spectroscopy & Microscopy
n LC-(SPE)-NMR/MS
n EPR

25

High-Performance Power Supplies

High-Voltage Power Supplies
Bruker high-voltage power supplies find
their main applications in IOT- and Klystron-based RF transmitters in Particle
Physics. Our power supplies provide
high-voltages of up to 50 kV at broad
range, from 1 kW up to several Megawatts. The compact solid-state design
is based either on the latest switch
mode technique or, in the case of highest power applications, based on SCR
(Thyristor) control.

High-Current Power Supplies

Klystron power supply for the MAMI C race track

microtron, Mainz University, Germany.

Bruker high-current power supplies are

employed in industry and particle physics research worldwide. Our high-current power supplies, available for pulsed
or DC, monopolar, bipolar or four-quadrant operation, deliver high-currents of
up to 30.000 A. Based on the latest
switch mode technology they ensure
optimum efficiency and enable standalone, fail-safe operation. The option
of linear mode regulation provides maximum stability and minimum noise and
fluctuations from 1% to better than
1 ppm (part per million).
For high-power
applications our
high-current power
supplies benefit from
SCR (Thyristor) control.
We offer single- and
multi-channel supplies
starting in the 100 Watt
range going up to several
Megawatts.

26

RF Transmitters
Bruker Radio Frequency Transmitters
are established in nuclear physics applications all over the world. Our high-voltage power supplies, capable of emitting
power from 100 Watt up to 300 kW
and more, benefit from modern switch
mode design for optimum efficiency
and feature SCR (Thyristor) control to
handle the highest power applications.

Start-up and operating procedures are

handled automatically ensuring standalone, fail-safe operation, while a solidstate safety system ensures maximum
protection for the transmitter elements
and the user applications.

Choose from single or stacked solidstate amplifiers, whilst IOT amplifiers

deliver optimum peak power conversion
efficiency.
For arc protection our emitter tubes
operate with defined stored energy,
with optional solid-state crowbar circuits to protect the sensitive elements.

RF IOT high-power transmitter at ELBE FZD Rossendorf, Dresden, Germany.

27

Content:

TD-NMR Products

30 minispec mq Series

31 minispec one Series

32 minispec LF Series
minispec ProFiler

28

33 HyperQuant

Time Domain NMR

Time Domain Benchtop NMR Analyzers

Innovation with Integrity

TD-NMR
29

the minispec TD-NMR Analyzers

The minispec benchtop product lines
utilize Time-Domain (TD-)NMR
spectroscopy, a method related to
High-Resolution NMR and Magnetic
Resonance Imaging MRI. Unique
permanent magnet and radio frequency
(RF) technologies are applied to investigate the sample as a whole, nondestructive and non-invasive.

Turnkey solutions for Quality Control

(QC) are offered with straight-forward
calibrations comprising well-known international recognized standard methods
according to ISO, ASTM and AOCS. the
minispec series provide also a sound of
basis for R&D applications like MRI contrast agent research, determination of
droplet size distribution in emulsions and
obesity research.

Textile Industry
Spin Finish on Fibres (OPU)
Coatings on Polymers
Polymer Industry

the minispec mq Series

the minispec mq Series

The award winning mq series covers a
wide range of applications for both R&D
and routine quality control and offers
multiple expansion capabilities.
With the addition of innovative accessories and readily exchangeable probe
assemblies, the mq Series is suited for a
full range of time domain NMR measurements. Typical applications are:
Food Industry
Solid Fat Content in fat composi-
tions (AOCS Cd 16b-93, ISO 8292
& IUPAC 2.150 methods)
Oil and moisture in seeds and oil
seed residues (AOCS Ak4-95,
ISO 10565 & 10632 methods,
USDA GIPSA approved)
Solid Fat Content as well as total fat
content in chocolate and chocolate
related products
Droplet size analysis in O/W and
W/O emulsions Oil, water and pro-
tein in dry and wet food and feed

30

Xylene soluble content in

polypropylene
Density and crystallinity in
polyethylene
Rubber content in polymers
like ABS or polystyrene
Cross-link density of elastomers
Petrochemical Industry
Hydrogen content in hydrocarbons
(ASTM D 7171 method)
Oil content in paraffin and wax
Pharmaceutical Industry
Fat and lean in live mice and rats
Contactless weight determination
Moisture and solvents in powders
and tablets
Contrast agent investigations near
MRI fields: 0.25 T, 0.5 T, 0.75 T,
1.0 T and 1.5 T
Healthcare Industry
Fluorine content in toothpaste
Melting properties of cosmetics
R&D and Academics
All types of temperature dependent
relaxation time studies
Diffusion experiments
Single-Sided NMR

Dedicated Solutions for

Industrial Quality Control

the minispec Plus

multi-lingual software
including 3 user
levels

the minispec
turnkey analysis
workflow

Readily available calibration

standards, such as Bruker's
certified SFC samples

the minispec mqone Series

The mqone Analyzer is not just an
analytical device. It offers a dedicated
solution for the analytical task of daily
quality control (QC) in the industry. The
simple calibration, the intuitive workflow and the multilingual software allow
the operation of the mqone Analyzer by
everybody. The three user levels and
compliance to 21CFR part 11 lead to
safe and fully traceable data. The high
performance of the mqone Analyzer
guarantees high result quality and the
well known Bruker quality ensures a
long lifetime of your mqone Analyzer.

No sample preparation,
just insert sample into
the minispec mqone

the minispec mqone Analyzers

mqone SFC Analyzer
Solid-Fat Content (ISO, AOCS)
mqone Seed Analyzer and
mqone Seed Analyzer XL
Oil and Moisture in Seeds, press
cake, residues (ISO, IUPAC, AOCS)
mqone Hydrogen Analyzer
Hydrogen in Fuels (ASTM)
mqone Spin Finish Analyzer
Finish on Fibre, Oil-Pick-Up (OPU)
mqone Polymer Analyzer
Xylene-soluble content in PP
mqone Total Fat Analyzer
Total Fat Content determitation
in Food and Feed

the minispec mqone

31

the minispec LF Series

the minispec LF series
Brukers minispec LF Series of whole
Body Composition Analyzers provides
a precise method for measurement of
Lean Tissue, Fat, Free Fluid and Total
Body Fluid in live mice and rats.
Longitudinal studies are possible as the
animal is carefully handled without the
need of anaesthesia. Measurements
with the LF Series are done in minutes
without the need for any sample
preparation. With the new minispec
LF110 also rats with mass >= 1kg can
be analysed.
the minispec LF90 II

the minispec LF50 H

the mq-ProFiler
The mq-ProFiler is a compact NMR
analyzer equipped with a single-sided
magnet and RF probes capable of
performing 1H-NMR experiments on
the surface or surface near volume
elements. This device is a portable
TD-NMR analyzer without any sample
size restriction for industrial process/
quality control and research.

Typical applications of the

mq-ProFiler are:
Cross link density, filler materials,
aging in tires (even with steel bars)
and other polymers
In-package food analysis: Fat content
extent of gel formation, etc.
Moisture content, porosity, and effect
of hydrophobic treatments in building
materials
Fast monitoring of Fat content in high
moisture foods like fresh salmon fish
Porosity, separation of oil from water
signal and drainage/absorption/drying
study in rocks and other porous
materials
Contamination (oil) in moisture-free soil
Skin hydration study

32

HyperQuant
HyperQuantTM is a benchtop time-domain
NMR reader that precisely and quantitatively delivers both the magnetic hyperpolarization and thermal polarization status
of a sample. This proprietary solution
applies a unique permanent 0.94 Tesla
magnet system combined with an innovative MR probe design and novel NMR
pulse sequence capabilities. This unique
combination enables quantification of the
thermal polarization level of 13C-labeled
samples using volumes as low as 1 ml.
The hyperpolarization enhancement
factors can be obtained directly on the
sample of interest, without the need for
a separate calibration reference.

Effect of Hyperpolarization

Features
Direct quantification of
magnetic hyperpolarization
and thermal polarization levels
Calibration-free technology
based on direct comparison
of hyperpolarized and ther-
mally polarized state
13
Turn-key
C application
Proven bench-top
TD-NMR design
Unique 0.94 T permanent
magnet system
Only 1 ml of sample volume
required
Tracing of the
13C hyperpolarization decay
Thermal signal determination
with 99% accuracy
Quantifying concentrations of
fully labeled 13C samples
External trigger interface to
HyperSenseTM
Applicable to all hyperpolar-
ization methods including
DNP and Para-Hydrogen

33

Content:

36

BioSpec

38

ClinScan

40

PharmaScan

41

Icon

42

BGA-S Gradient Series

43

USR Magnets

44

MRI CryoProbe

45

Micro-imaging

46

ParaVision

47

34

MRI Products

Beyond Standard BioSpecs

Magnetic Resonance
Imaging
Solutions for Molecular Imaging
and Preclinical Research

Innovation with Integrity

MRI
35

BioSpec
The BioSpec series is designed for
the emerging market of preclinical and
molecular MRI. State-of-the-art MRI
CryoProbe technology together with
ultra-high field USR magnets deliver
high spatial resolution in vivo enabling
customers to come closer to the molecular and cellular level. Thanks to its innovative modular concept, virtually any small
animal MR imaging application in life
science, biomedical and preclinical
research can be conducted. Whatever
your application is, the BioSpec series
will deliver the optimum solution, will
perfectly equip you for the most demanding tasks and challenges.

Standard and optional

Product Features
High-end

UltraShield Refrigerated
(USR) magnets from 4.7 up to 15,2 Tesla
A wide range of bore sizes (11 to 40 cm)
for investigations on any kind of animals
Helium zero-boil-off and nitrogen free
magnets for reduced service costs
Scalable Avance III architecture with up
to 16 receiver and 6 transmitter channels
Parallel imaging (GRAPPA) for almost all
applications including EPI
Multiple transmit imaging applications
BGA-S gradients with highest
amplitudes, slew rates, shim strengths,
and duty cycles
Motorized animal positioning for
increased throughput

IntraGate
- Self gated steady-state
cardiac imaging (no external triggering
devices)
Phased-array RF coil technology for
maximum sensitivity and minimum scan
times

MRI CryoProbe
delivers an exceptional
increase in sensitivity to 250 %

ParaVision
- Intuitive software package,
for multi-dimensional MRI/MRS data
acquisition,reconstruction, analysis and
visualization

microflex

36

Innovative Animal MRI Solutions for Molecular

and Preclinical Imaging
BioSpec benefits from the excellence of
Bruker BioSpin, the global market and
technology leader in analytical magnetic
resonance instruments including NMR,
preclinical MRI and EPR. With an install

base of over 500 MRI systems worldwide and more than 40 local Bruker
offices on all continents, you can rely on
our long term expertise and dedicated
after sales support.

DTI of the Song Control System

(SCS) of Starlings

Cardiac Angiography

DTI is used to quantify seasonal changes

in the SCS. The density of axonal connections changes under hormonal influences.

Visualization of coronary arteries in vivo

(mice) using IntraGate.

Courtesy: De Groof, A. Van der Linden,

RUCA, Antwerp, Belgium.

Mouse Abdomen
T2 RARE abdominal mouse
imaging with excellent contrast.
Courtesy: D. Elverfeldt, B. Kreher,
J. Hennig et al., University Hospital
Freiburg, Germany.

37

ClinScan
With the ClinScan you enter the field
of translational research and molecular
imaging. The ClinScan, a 7 T animal
MRI and MRS scanner is designed to
further facilitate translational research
from mice to men in the field of preclinical and molecular imaging.
ClinScan is Bruker BioSpins solution
for an emerging market of research
MRI systems that allows a direct and
fast transfer of preclinical studies on
animal models to clinical studies on
humans.
By virtue of the strategic alliance with
Siemens Medical Solutions on human
high-field MR systems, ClinScan uses
the clinical user interface syngo MR.
Its operation is identical to that of
Siemens Magnetom TIM systems.

Product Description
7 T Bruker USR magnet (Ultra
Shielded Refrigerated, bore size
20 cm or 30 cm)
Bruker gradient and shim coil
(gradient strength of 290 mT/m or
630 mT/m, slew rate of 1160 T/m/s
or 6300 T/m/s)
Bruker RF array coil technology in
combination with numerous animal
handling accessories
Siemens Magnetom Avanto
technology with up to 32 receive
channels
Clinical routine user interface syngo
MR to enable efficient workflow
and highly automated state-of-theart MRI and MRS applications on
small animals

Multi Modality Imaging - MRI/PET

Simultaneous in vivo imaging of a
F-18-FDG labeled mouse heart at 7 T.
PET and MRI acquisition was done in
parallel without interference between
the two modalities.

Diffusion imaging (DTI)

Courtesy: B. Pichler, H. Wehrl,

M. Judenhofer et al., Laboratory for
Preclinical Imaging University Tbingen,
Germany.

ClinScan systems are designed for

translational molecular MRI and provide
the clinical routine user interface syngo
MR that facilitates straightforward
transfer of protocols from benchtop to
bedside and vice-versa.

38

Application Packages
Application packages for animal MRI
resemble the application packages
you already know from clinical MRI.
Sequences and protocols are optimized
for the specific needs in animal MRI.

Standard Imaging
The application suite is a full set of
programs and protocols optimized for a
wide range of high-field applications.
Rat brain, BOLD fMRI

Parallel Imaging
iPAT (integrated parallel Imaging)
techniques including GRAPPA &
mSENSE
Higher speed and temporal resolution

Diffusion and Perfusion Imaging

Echo Planar Imaging (EPI)
Multi directional diffusion weighting
Tensor calculation including
tractography
Perfusion applications including
processing

Cardiac imaging

Cardiac Imaging
True FISP & 2D/3D FLASH segmented
Prospective triggering & retrospective
gating
Retrospectively gated cine imaging
BOLD Imaging
Single Shot EPI with PACE for
BOLD-Imaging
Automatic image reconstruction as
well as on-the-fly t-test calculation in
real-time for variable paradigms

Chemical shift imaging with outer

volume suppression

Spectroscopic Imaging &

Spectroscopy
Spin Echo & STEAM, PRESS and CSI
Hybrid CSI technique including volume
selection and FoV encoding
Multi-nuclei option

Cartilage of rat knee (DESS) and rat brain,

inner ear (CISS 3D)

39

PharmaScan
Dedicated MR Scanner for Pharmaceutical, Biomedical
and Molecular Imaging Research
The PharmaScan is a high-field, easy-touse and at the same time easy-to-install
and very cost-effective MR-system. It is
designed for MRI applications on small
animals such as mice and rats in the field
of routine pharmaceutical, biomedical
and molecular imaging research. With the
integrated automatic image acquisition
and analysis, fast and reliable results can
be obtained by simple operation of the
system by non-academic personnel, without compromising full flexibility for the
MR expert.

Mouse Lung Imaging using

Ultra Short TE (UTE) Imaging
Radial scan with ultra short
TE enables the visualization of
detailed lung structures without
using expensive hyperpolarized
helium techniques.

40

HighResolution
DTI
Coronal map of
the major principle diffusion
direction of a
rat brain. The
diffusion tensor imaging, with 30 diffusion directions, is acquired by the segmented echo planar imaging technique.

Standard and optional Product

Features
H MRI and MRS routine system,
optimized for small rodents (such as
rats, mice, gerbils)
Actively shielded magnets at 4.7 T and
7 T allows easy and cost-efficient siting
16 cm clear bore size with 72 mm free
access for the animal
Parallel imaging (GRAPPA)
High-performance BGA-9 or BGA-9S
(as an option) gradients with highest
amplitude, slew rates, shim strengths,
and duty cycles optimized for small
animal imaging
No Faraday cage required
2
25 m floor space required
Scalable Avance III architecture
incorporates up to 4 receivers

AutoPac
- Motorized, positioning
system for routine animal handling and
increased animal throughput

IntraGate
- Self gated steady-state
cardiac imaging requiring no external
trigger devices
Phased-array RF coil technology for
increased sensitivity and reduced scan
times
MRI CryoProbe - Sensitivity increase
up to a factor of 2.5

ParaVision
- Fully intuitive software
package for multi-dimensional MRI/
MRS data acquisition, reconstruction,
analysis and visualization

Icon
IconTM is a compact and easy-to-use 1 T permanent magnet
high-performance MRI desktop system for preclinical and
molecular imaging in biomedical and pharmaceutical research
Designed and built by the worlds preclinical MRI market leader, Icons unique
qualities include the industry standard
MRI software ParaVision.
ParaVision offers a workflow-oriented
routine user interface, enabling a wide
range of small rodent and material science MRI applications.
Operators and researchers have access
to numerous optimized measurement
protocols and powerful interactive processing and analysis tools to deliver
immediate results. Optional software
packages enable Icon to perform the
latest MRI applications, such as pulsed
arterial spin tagging, fast echo-planar

image read-out, or ultra-short echo time

techniques. The optional DataManager
facilitates efficient data management
and archiving.
As an education tool, students will
find the ParaVision software intuitive,
whether it is used to perform research
imaging protocols, or to learn programming of new MRI methods.

Image Processing Tools

Ultra-fast relaxometry in mouse brain (in vivo)
using a Look-Locker type EPI. The color-coded
parametric T1 map was laid over the anatomical
image. This method enables fast contrast agent
tracing in the brain with a temporal resolution
of of 1:20 min.

Mouse brain images

41

BGA-S Gradient Series

Maximum Gradient and Shim Performance in Animal MRI
The Bruker gradient series BGA-STM
delivers unsurpassed performance for
the whole range of animal MRI applications. The unique design provides
highest gradient strengths and slew
rates required for high-field animal imaging. The high cooling efficency results
in unmatched duty cycles and as a

consequence of it, modern imaging

sequences with minimum field of view
and a high number of slices for long
experiment times can easily be performed. The integrated shim coils add
up to ultra-strong shim capabilities. The
BGA-S gradients can be operated as
inserts and are easily exchangeable for
maximum flexibility.

Specifications

BGA-6S

BGA-9S

BGA-12S

BGA-20S

Outer diameter [mm]

113

150

198

303

Inner diameter [mm]

60

90

114

200

Strength* [mT/m] at Imax

1000

760

660

300

Slew rate* [T/m/s] at Umax

11250

6840

4570

1100

Gradient linearity/DSV [% / mm]

5 / 35

5 / 60

4 / 80

3 / 130

Number of RT Shims

11

11

Max. cont. gradient all axis

[mT/m each axis]

500

190

330

87

Max. continous gradient one axis

[mT/m]

350

130

220

60

Umax [V]/Imax [A]

300/100

300/200

500/300

500/300

* Output values have been measured on MRI system

Product Description
Highest gradient strengths
up to 1000 mT/m
Highest slew rates
Excellent duty cycle
specifications
Very high gradient linearity
Optimal gradient shielding
Maximum shim
performance

42

USR Magnets
Combining High-Field Magnet Performance with Easy
Handling and Siting
The UltraShielded Refrigerated (USR)
horizontal bore magnet product line
features ultra-high magnetic fields and
variable bore sizes in combination with
easy handling and siting. Field strengths
offered from 4.7 up to 11.7 T deliver
optimum sensitivity for high-resolution
MRI and MRS. The various bore
diameters from 11 to 40 cm ensure
optimal experimental performance on a
wide range of animal MRI applications.
Active shielding based on our well-proven
UltraShield technology provides
minimum stray fields. For ease of operation all USRTM magnets are nitrogen-free
and include helium refrigeration for zero
boil-off and minimum service intervals.

Features

Ultra-high magnetic fields

Variable bore sizes
Highest field homogeneity
Compact magnet design
Excellent field stability
Optimum external disturbance
suppression
Minimum stray fields
Easy and cost efficient siting
Nitrogen free
Helium refrigeration (zero boil-off1)
Longer service intervals (two years)
Cold delivery and fast installation
Over 180 USR
installations worldwide

High-resolution BOLD
activation measured at 11.7 T
USR magnet.
Courtesy: J.Seehafer, M.Hoehn,
MPI for Neurological Research,
Cologne, Germany

USR Magnet Product Line for a wide range of applications

47/40

70/20

70/30

94/20

94/30

117/16

USR

USR

USR

USR

USR

USR

200

300

300

400

400

500

Field Strength (T)

4.7

7
.0

7
.0

9.4

9.4

11.7

Bore Diameter (cm)

40

20

30

20

30

16

Length (m)

1.49

1.31

1.49

1.49

2.01

1.46

Width (m)

1.65

1.12

1.65

1.65

1.71

1.65

Ceiling height (m)

2.85

2.60

2.85

2.85

2.90

2.85

Field Drift (ppm/h)

<0.05

<0.05

<0.05

<0.05

<0.05

<0.05

Weight (kg) 4.700

2.500

5.000

5.500

11.500

7
.000

Stray Field (radial x axial) (m x m)

2 x 3

1.5 x 1.5

2 x 3

2.0 x 3.0

2.3 x 3.3

1.7 x 2.8

Service Interval (year)

Zero Boil-off

Yes1

Yes1

Yes1

Yes1

Yes1

Yes1

H Frequency (MHz)

USR systems are available with field strengths ranging from 4.7 to 11.7 T and bore sizes of 16, 20, 30
or 40 cm as shown in the table.
With a valid service contract

43

MRI CryoProbe
New Signal-to-Noise Horizons in Small Animal MRI
Bruker now offers a new series of MRI
CryoProbes for MRI systems. They feature very low temperature, closed cycle
cooled RF-coils and preamplifiers offering
an increase in signal-to-noise ratio (SNR) to
a factor of 2.5 over standard room temperature RF-coils in routine MRI applications.
The use of the MRI CryoProbeTM in routine
imaging of the mouse brain in vivo at 9.4 T
delivers outstanding image quality. The
increased signal-to-noise ratio enables one
to acquire high-resolution images of the
microscopic structures in the mouse brain
down to the cellular level.

Product Features

Comparison with Nissle staining

Comparison of micro-structures in the mouse cerebellum with

histological Nissle staining (left). Identification of anatomical
structures like white matter, granular layers, molecular layers and
Purkinje cell layers are possible.
Courtesy: Rudin M., Baltes C. et al., ETH Zurich, Switzerland

Ultra-high resolution
(35 35 200) m mouse
brain imaging in vivo acquired
in 20 minutes.
Courtesy: V. Rasche
University of Ulm, Germany

44

Increase in sensitivity to more than 250 %

Flexible design for easy siting
Standardized interface allowing different
MRI CryoProbes to be used with one
cooling system
Efficient design allows minimal distances
between RF-coil and object
Carefully controlled thermal environment
with no cold surfaces in contact with
animal
Cooling down outside the magnet
possible

MRI CryoProbeTM at 11.7 T

Micro-imaging
CryoProbe for Micro-imaging
The extension of Brukers cryogenic NMR
probe expertise into the field of MRI
microscopy leads to new and exciting
opportunities. Micro-imaging techniques
for small samples with diameters up to
5 mm benefit from CryoProbeTM technology and a factor 4 improvement in sensitivity. The result is improved image quality,
increased spatial resolution and/or reduced
scan times. The MIC CryoProbes for 1H
at 400-600 MHz offer variable temperature operation over the range from 0 to
80 C and are used with a Bruker BioSpin
Micro2.5 gradient system in vertical
wide-bore magnets with bore sizes of

89 mm or larger. The newly

developed dual 1H/13C micro-

imaging CryoProbe is also

available.

13

C Chemical Shift Imaging

Detection
of sugar
transport. An
Angiocanthos plant
was fed with
13
C labelled
glucose. The
C1-13C bound
protons
(coloured)
overlayed
to a proton
image of the system cross-section C1
a-Glucose (93 ppm (13C), 5.42 ppm (1H)),
system field strength 9.4 T, cyclic J cross
polarization method in-plane resolution of
13
C image: 156 x 156 m2, slice thickness:
5 mm total scan time 4:00 h.
Courtesy of M. Wenzler, Max Planck Institut
fr chemische kologie, Jena, Germany

Research Possibilities

Investigations on plants, insects and

other small animals, embryos, or
histological tissue samples.
Studies of porous and inhomogeneous
objects at intermediate field strengths
with minimum susceptibility distortions
and highest sensitivity.
Studies of fast dynamic processes.
Microliter spectroscopy.

Diffusion Tensor Imaging on excised human nerve cord

Excised human nerve

cord

Multi Gradient Echo Imaging,

TR 600 ms, TE 5 ms,
10 m x 10 m x 120 m

Diffusion Tensor Imaging, TR 2.7 s,

TE 14.34 ms, 2.5 ms, D 7.0 ms,
31 m x 31 m x 1 mm, effectiv B values
1310 s/mm2 - 1704 s/mm2, Diffusion Tensor
Visualization by AVIZO FIRE

Sample provided by
Dr. Joerg Raczkowsky, Karlsruhe Institute of Technology, Institute for Process Control and Robotics, Karlsruhe, Germany
Dr. med. Ralph Knig, Neurochirurgische Klinik University Ulm, BKH Gnzburg, Germany

45

ParaVision 5.1
Ultimate MR-Acquisition and Processing in Preclinical Research
and Life Science
ParaVision is Brukers software
package for multi-dimensional MRI/MRS
data acquisition, reconstruction, analysis
and visualization for its BioSpec,
PharmaScan and Micro-imaging
product lines. It offers an intuitive

routine user interface and cutting-edge

techniques for animal MR imaging
and spectroscopy - including a rich
palette of powerful image evaluation
and visualization tools.

Product Description
Intuitive routine workflow
Application-oriented, ready-to-use
protocols
Self-acting, method-specific scanner
adjustments
Automatic instrumentation recognition
Parallel imaging option for all suitable
acquisition techniques with automatic
generation of composed images/
spectra
Half-Fourier (Partial-Fourier) encoding
Real-time display of acquired and
reconstructed data
Data archiving including DICOM export
Development environment with
powerful tools for rapid prototyping
of user-defined experiments and
professional method implementation

New Reconstruction and

Processing Features
Push-button GRAPPA reconstruction
Sum of squares and phase-sensitive
phased-array reconstruction
Phased-array spectroscopy
reconstruction
Partial Fourier reconstruction
EPI reconstruction with efficient ghost
suppression
Navigator techniques to reduce motion
artifacts in EPI and SPIRAL
2D and 3D region growing
Display and analysis of time-course
data with the fitting tool ISA
Frame-selective loading of image
sequences for display, e.g. either
timecourse frames or slices for a
multi-slice movie dataset
3D visualization with surface rendering
Image mask inversion

Designed for research use only.

46

Beyond Standard BioSpecs

Vertical BioSpec

Ultra-High Field MRI

The vertical BioSpec has been engineered for MR research investigations of

non-human primates. It enables specifically fMRI studies on monkeys as they
are particularly receptive to behavioral
conditioning while sitting in upright position. The vertical BioSpecs are offered
with two different magnet types operating at 4.7 T and 7 T which both have a
high-magnetic field stability and excellent
homogeneity. The actively shielded
gradient coil with integrated shims is
especially designed for a vertically
oriented magnet.

Bruker is offering up to 17 T horizontal

MRI BioSpec, enabling high-resolution
in vivo preclinical MRI on small animals
at a microscopic scale. The magnet with
a bore size of 25 cm is based on Brukers
UltraStabilized subcooling technology
offering excellent field homogeneity and
stability.
A new BGA-STM gradient coil with unsurpassed specifications regarding gradient
field strength, gradient slew rate, and
gradient duty cycle provides best MRI
performance.
These innovations will push the current
limits of animal MR imaging towards
higher spatial and spectral resolution,
enabling new applications in the field
of molecular imaging and preclinical
research.

FLASH imaging on BioSpec 170/25,

in-plane resolution: (80 80) m2
Courtesy: D. Le Bihan , NeuroSpin,
Paris, France

8 mm

47

Content:

50

ELEXSYS-II E780

51

ELEXSYS-II E500 CW-EPR

52

ELEXSYS-II E580 FT/CW

53

ELEXSYS-II Imaging Unit

54

ELEXSYS-II Multi-Frequency and

Multi-Resonance Accessories

55

EMXplus

56

EMXmicro

57

48

EPR Products

e-scan

Electron
Paramagnetic
Resonance
Solutions for Life Science
and Analytical Research

Innovation with Integrity

EPR
49

ELEXSYS-II E780
The World's First Commercial mm-wave 263 GHz EPR Spectrometer
Bruker has pioneered the worlds first
commercial mm-wave 263 GHzEPR spectrometer, ELEXSYS-II E780, representing
a first step for Brukers EPR division into
quasi-optical microwave technology. It
incorporates a unique cryo-free superconducting magnet that can be ramped up
to 12 T and is combined with new probe
technology for optimum sensitivity, even
on large samples up to 5 mm. Based on
the well-proven Bruker ELEXSYS concept
it provides multiple turn-key operation
modes including,
CW-, Pulse-EPR, ENDOR and ELDOR,
thus enabling research groups for the first
time, to routinely use very high-frequency
EPR technology.

Features
Enables mm-wave very high-field EPR
at 263 GHz
Quasi optical front-end featuring
reflection and induction detection
Cryogen free superconducting EPR
magnet incorporating 12 T main coil
and 0.2 T high-resolution sweep coil
Multiple turn-key operation modes
including CW-, Pulse-EPR, ENDOR
and ELDOR
High-sensitivity single mode resonator
Non-resonant probe for samples
up to 5 mm
Variable sample temperature from
4 to 300 K
Safe and robust operation
Runs routine software package Xepr

High-Field ENDOR

Multinuclear pulsed ENDOR

High-Field EPR

TEMPOL Echo Detected Field Swept at 50K

Non-Resonant
Probe

Single Mode Resonator TE011

50

ELEXSYS-II E500 CW-EPR

Redefining research level EPR
Introduced in 1997 the ELEXSYS has
become the renowned research platform
for modern EPR. Over the years a constant technical evolution has assured to
keep track with new emerging demands
of the EPR society. The second generation of the pulse devices SpecJet-II
and PatternJet-II have been launched
in 2006 and just recently DICE-II
has become available.
Yet another major development step has
now created ELEXSYS-II. The OS9
acquisition server has been replaced and
the SuperX microwave bridge has been
redesigned with improved specifications.
The new multi-purpose signal processing unit (SPU) plays a central role in the
expanded capabilities of the ELEXSYS-II,
replacing the signal channel, fast digitizer,
and rapid scan with a single integrated
unit offering unprecedented performance
and specifications.

E500 Highlights
SuperX microwave units of
world record sensitivity
weak-pitch signal-to-noise of
3000:1
rapid scan module
stationary and time resolved
experiments
multi purpose signal
processing unit
reference free spin counting

ER4102 ST

av e
mm -w

W-Ban

d
K-Ban
d
Q -Ban
d

X-Ban

L-Band

S -Ban
d

ELEXSYS-II:
The only commercial
spectrometer series which
covers all EPR techniques

CW-EPR

CW-ENDOR


Pulse-ENDOR
Pulse-ELDOR

Imaging


Saturation recovery

Rapid scan

Transient EPR
ODMR

FT-EPR

Standard super-high-Q
cavity for ELEXSYS Systems

E500 Accessories
Teslameter
Field-Frequency lock
N and Helium
2
VT systems
automated goniometer
DICE-II ENDOR system
microwave frequencies
from L- to W-Band
numerous dedicated
probeheads
large selection of
magnet systems

Super X

Cu2+ histidine at
20 K and 20 dB
power

51

ELEXSYS-II E580 FT/CW

PatternJet-II
Virtually no experimental limits are
imposed by the PatternJet Series of
pulse programmers. Designed for the
needs of EPR this pulse programmer
features a dynamic range of 109, i.e. ns
resolution over a time scale of up to one
second. The well established concept of
our first generation PatternJet has been
technically enhanced and carried on to
the second generation PatternJet-II with
a 1 GHz clock.

SpecJet II

With the recent introduction of the

second generation pulse programmer
and transient recorder, PatternJet-II and
SpecJet-II, improvements in digital resolution and averaging capabilities have
again pushed up the performance level of
the E580.

zero overhead for 1D

phase cycling
zero overhead for 2D
blocks
zero overhead for
time evolution averaging
(e.g. ESEEM)
PatternJet-II and SpecJet-II

Direct On-Board Phase Cycling

52

With the first generation of SpecJet a

dramatic improvement in pulse-EPR
sensitivity could be achieved by highspeed signal averaging. The SpecJet-II
with 1 GHz sampling rate now further
enhances the abilities to capture fast
and short lived transient signals. The
real time display of the averaged
echo/FID can now be toggled between
time and FT mode and greatly facilitate
spectrometer handling and signal
optimization.
The extended memory of PatternJet-II
and SpecJet-II allow now overhead free
direct phase cycling even for 2D data
acquisition. A considerable measuring
time saving is achieved with this new
feature.

ELEXSYS-II Imaging Unit

Biomedical research and material science applications by EPR imaging is a
rapidly growing field. Brukers response
to this development is the E540 imaging accessory. Based on the proven
ELEXSYS architecture, this instrument
operates at L- or X-Band and provides
the seamless integration of imaging
techniques into EPR spectroscopy. The
imaging accessory comprises 2D or 3D
water cooled gradient coils, power
supplies, gradient controller, acquisition
and processing software for up to 4D
imaging.

High-power gradient accessory

for X-Band imaging
E540GCX2
2D gradients with 200 G/cm
Compatible with ER 073 magnet
25 mm air gap
ER4108TMHS resonator
Compatible with ER 4112HV
Helium system

Imaging accessory
for biomedical application
E540GCL
3D gradients with 40 G/cm for imaging
in L- and X-Band

E540R36 and E540R23

the 36-mm and 23-mm access L-Band
probes for animal research

ER4108TMHS

E540SC
the surface coil L-Band probe for
animal research

Image of two DPPH crystals

with 25 m pixel resolution
E540R36

Sensitivity profile of L-Band surface coil

53

ELEXSYS-II Multi-Frequency and

Multi-Resonance Accessories
Multi-frequency EPR is commonly understood in terms of its relation to CW-EPR
spectroscopy. Brukers commercial Multi-frequency/Multiresonance EPR covers both,
CW-EPR and FT-EPR as well as PulseENDOR and Pulse-ELDOR at a multitude of microwave frequencies.
Thanks to the ELEXSYS platform design
and the advantageous intermediate frequency (IF) concept, every ELEXSYS
spectrometer can be expanded for stateof-the-art multi-frequency experiments;
now and in the future. All features of
the X-Band CW/FT microwave bridge
are transferred to the new operating
frequency. For each frequency band a
dedicated probe provides a maximum
of sensitivity and ease of use.
ESEEM Application

High-Frequency/High-Field EPR
and ENDOR at 94 GHz
The ELEXSYS family of EPR spectrometers includes two W-band systems, the
E600 and E680. The former is optimized
for CW-EPR experiments at 94 GHz,
while the E680 operates in both CW and
FT-mode. The instrument is equipped
with a 6 T super conduction magnet
featuring an additional high-resolution
sweep coil with 2 kG range.

Multi Frequency Options

The Bruker IF Concept allows to add a
second or third microwave frequency
to the X-band E 580 instrument. These
upgrades are available for Q-Band
(34 GHz), S-Band (3.4 3.8 GHz) and
L-Band (0.8 1.4 GHz). The upgrade
comprises the microwave unit and a
dedicated probe for variable temperature operation.

Multi Resonance Options

S-Band HYSCORE of BDPA

Flexline Pulse-ENDOR
Resonator EN4118X-MD4
Distance Measurements

Q-Band 4 Pulse - DEER

54

Electron-Nuclear Double Resonance

(ENDOR) accessories are available for
the EMX-series in CW mode and for
the ELEXSYS series in CW and pulse
mode. The frequency range is 1 100
MHz for the EMX and 1 650 MHz for
ELEXSYS. Dedicated ENDOR resonators for CW and pulse operation at variable temperature complete the ENDOR
accessory.
Electron-Electron Double Resonance
(ELDOR) is a pulse technique and can
be added to all pulse spectrometers
of the ELEXSYS
Q-Band HYSCORE
line. The most
popular distance
measurement
technique is
supported by
specialized
probes of the
Flexline series.
H Q-Band single
crystal HYSCORE

EMXplus
The foundation of EPR
The EMXplus is the next generation of
Brukers successful EMX spectrometer
line, well-known for its premium
performance in CW-EPR research.
The design of the EMXplus reflects its
dedication to the heart of the matter:
rapid and high-quality data.
Simply power-on the EMXplus and start
your EPR journey. Following self-validation procedures, the EMXplus is ready
to use via Brukers WIN-ACQ software.

The Perfect Duo I

The Signal Channel and Field Controller work together seamlessly to provide
practically unlimited resolution on both
axes: field and signal intensity.

The Perfect Duo II

The EMXplus Signal Channel now
offers two detection channels in one.
Simultaneous quadrature and 1st & 2nd
harmonic detection schemes are just a
mouse click away.

Ultra-high-resolution over large sweep

Oxygen in air

Accessories & Options

The PremiumX microwave package for enhanced sensitivity
The Variable Temperature
Controller can be incorporated
into the EMXplus console
The ER036TM Teslameter
ensures precise g-factor determination in combination with the
integrated microwave counter
The EMX-ENDOR package
allows CW-ENDOR experiments
to be performed on EMXplus
Systems
The full range of microwave
frequencies from L- to Q-Band

The spectra show oxygen in air at ambient

pressure (top) and reduced pressure (middle)
measured at Q-Band. A sweep range of 14 kG
was recorded with 180000 points, resulting
in a resolution of 80 mG, sufficient for the line
width of 300 mG at reduced pressure.

55

EMXmicro
The EMXmicro completes the EMX
family and features an electronics cabinet with the footprint of a PC tower.
The instruments micro cabinet can be
combined with all electromagnets and
microwave bridges from L- to Q-Band.

The standard software of the EMX series

for data acquisition and processing is provided by WinACQ and WinEPR.

Dual-mode simultaneous
detection of 1st and 2nd
harmonic EPR spectrum of
a vanadyl sample

Xenon
This new software package is an option
for the EMXmicro/plus series. It features a Linux front end PC with a new
graphical user interface integrating
acquisition and processing in an user
friendly environment. Xenon features
numerous novel tools for data acquisition and processing, e.g. the direct spin
counting method without reference
sample.

Xenon user interface

56

e-scan
Brukers e-scan product line of table-top
EPR (ESR) readers offer dedicated and
tailored turn-key systems for specific
Quality Control applications as well as
systems for medical and pharmaceutical
R&D applications of Reactive Oxygen
Species (ROS) and Reactive Nitrogen
Species (RNS). All e-scan systems have
been designed for and have proven
rock-solid in 24/7 operation with the
best possible price-performance ratio
available today.

e-scan food control inserts

(left) and the cavity template.
(right).

A few example application fields

for e-scan:
Irradiation Dosimetry with Alanine
Dosimeters (ISO/ASTM method)

Food Irradiation Control

(EU standard methods)

Beer Shelf Life: flavour stability

and antioxidant stability (patented
application)

Biomedical EPR research: ROS and

RNS detection and quantification

EPR spectrum of an irradiated chicken bone

recorded with the e-scan Food Analyzer.

57

Content:

60

MALDI-TOF

62

LC-MS and Ion Trap

64

LC-MS and o-TOF

66

UHR-TOF and FTMS

68

Ion sources, Software & Applications

70

ICP-MS and GC-MS

72

GC Systems and GC Accessories

74

GC Accessories and Consumables

75

MALDI Biotyper Consumables

58

GC/LC/MS-Products

For research use only.

Not for use in diagnostic procedures.

GC/LC and
MS-Systems
Research and Analytical System Solutions

Innovation with Integrity

GC/LC/MS-Systems

59

MALDI-TOF Mass Spectrometers

Brukers FLEX Series of MALDI based
mass spectrometers are industry lea ers
d
whose performance level can be easily
matched to almost any application need.
Composed of three increasingly powerful
systems; microflex, autoflex speed
and ultrafleXtreme, these flexible,
powerful, and reliable systems can
deliver answers for a wide range of
applications such as the MALDI Biotyper
solution used in clinical biology to identify
microorganisms through characteristic
peak patterns; their unique molecular
fingerprints.
Capable of utilizing a number of intuitive
software packages, the FLEX Series
brings the power of MALDI mass spec
trometry to any level of user.

ultrafleXtreme
The pinnacle of the FLEX series,
the ultrafleXtreme is built to deliver
the highest levels of performance in
sensitivity, resolution, and mass
accuracy for a MALDI instrument.
Highly flexible, the ultrafleXtreme is
especially effective in proteomics,
molecular imaging and protein analysis
settings as it can utilize the full power
of patented 1 kHz smartbeam laser
technology.
Other cutting edge MALDI technology
enhancements such as PAN resolution
for broad mass range measurements and
LIFT technology to enhance sensitivity,
allow the use of the ultrafleXtreme in
top-down or bottom-up protein analysis
utilizing gel or LC-based workflows.
Outstanding in both quanitiative and
qualitative applications, the ultrafleXtreme
represents the ultimate in MALDI
instrument design and performance
capabilities.

ultrafleXtreme

60

microflex LT/microflex
The entry level member of the FLEX
product family is the microflex series.
However, theres nothing minimal about
the performance of these instruments.
Designed to be compact, affordable, and
easy-to-use, the microflex series packs a
lot of power into its excellent design.
Fully capable of providing answers to a
wide range of analytical challenges with
its 15k resolution, the microflex series
can be scaled to fit many needs with
either linear or reflectron based options.
The innovative microflex series can bring
the value and performance of MALDI
mass spectrometry to any laboratory,
including those who may have thought
mass spectrometry was out of reach.

microflex LT

autoflex speed
The workhorse of the FLEX Series, the
auto lex speed has a number of exciting
f
hard are options to deliver a very
w
powerful, yet easy to master, platform for
many MALDI based applications.
Incorporating proprietary smartbeam
1kHz laser technology, the autoflex speed
delivers unrivalled speed, sensitivity, and
resolution for an instrument in its class.
Hardware options include either MALDITOF or MALDI TOF/TOF configurations.
The autoflex speed can also be equipped
with a number of specially designed
software packages to create a customized
instrument for key applications like
molecular imaging or protein sequencing
and analysis.

autoflex speed

61

LC-MS
Brukers novel amaZon ion trap family
of mass spectrometers utilize a unique
spherical ion trap architecture that delivers exceptional performance for many
analytical tasks.
This design, in combination with an
ingenious detector and dual ion funnel
transfer technology, offers:
dramatically improved sensitivity
(by a factor of 10x),
speed up to 52,000 /sec
dynamic range over 4 orders of
magnitude
mass resolution up to 30,000
high-mass range of 50-3,000 m/z

ProteinScape 3.0
bioinformatics database
system

amaZon ion trap for

analytical power and utility

Fully automated screening for

toxins/drugs based on MS/MS
library search. Push button solution
in open access environment.

Support of all widely

used HPLC, CapLC, nanoLC,
and UHPLC systems

62

Ion Trap Mass Spectrometers

The amaZon series of ion traps are

equipped with instantaneous polarity
switching capabilities for dealing with a
variety of analytes. Capable of MSn
analysis, ion traps provide the analytical power necessary for very complex
samples.

the analysis of complex samples when

more in depth and detailed analysis of
molecular structure is needed. Supported
by spectral MSn libraries, the amaZon
speed is the ultimate mass spectrometer
for MS/MS based multi-compound
screening.

Some members of the amaZon ion trap

instrument family can utilize ancillary
chemistries and techniques ETD
(Electron Transfer Dissociation) and PTR
(Proton Transfer Reaction) to aid in the
analysis of proteins and their posttranslational modifications. Brukers family of
ion trap instruments is represented by
the amaZon speed, amaZon speed ETD,
and amaZon SL instruments.

amaZon speed ETD

amaZon SL
A solid, robust, high value platform for
fast LC/MSn applications, the amaZon SL
is designed to increase productivity
for routine analyses such as chemistry
support, quality and process control,
and other small molecule analysis
applications.

Designed especially for the analysis of

proteins and their post-translational
modifications (phosphorylation,
glycosylation, etc.), the amaZon speed
ETD is the latest generation instrument
for the analysis of post translational
modifications (PTMs) and proteomics.
Incorporating ETD and PTR molecular
fragmentation technologies, the amaZon
speed ETD system provides extremely
valuable information about the location
and nature of various PTMs, as well as
very useful de novo sequencing power
leading e.g. to full coverage of the protein
N- and C-terminal sequence.

The amaZon SL comes equipped with

the SmartLine software suite which
provides particularly quick and easy
access to analytical workflows to help
generate reliable results. The amaZon SL
is designed for reliable 24/7 operation,
even in an open access environment.

amaZon speed
Representing the latest developments
in ion trap technology, the amaZon speed
provides most of the capabilities of the
amaZon family. With greatly enhanced
sensitivity, MS/MS speed and ZeroDelay Alternating polarity switching, the
amaZon speed is an excellent choice for

amaZon speed ETD

63

LC-MS

High-mass accuracy
with high-dynamic
range

Automated detection of
multiple compounds
and ID of unknowns

Intens.
x10 4
8

64

128

141

6
109
77

139

69

177
180189

51

168
155

59

143
93 103

22

26
34
2831

Detect multiple targets

within one LC-run

0
5

Brukers TOF and quadrupole TOF mass

spectrometers feature some of the very
latest developments in o-TOF technology
to provide maximum confidence for
accurate mass molecular formula
determination.
Capable of delivering hyper-accurate
results, Brukers o-TOF platforms
combine numerous hardware innovations
with unique software packages that
deliver industry leading sensitivity, 5
orders of magnitude dynamic range,
ppm or better mass accuracy and up
to 60,000 resolution for the analysis
of small molecules and many types of
biomolecules.

64

201
199
247

73
44

120
116

48 61

100

32

147
138
146 166
153
156

113

57
7

159

124
125

2
3

227
214

145

130
140
137

207
218
215

158 172
174
167

249
117
248
234
60
191200
43
40
70 747988
162 183
127
41
36
112
193
121
210
119
55
72
231
132
81
80
209221
244
171
37 38424647
235
97105
83
5 8 20
250
21
205
101
54
240
19
243 252
190197 212
255
10
13
161 175
98 123 131
33
213
181
16
45
222
150
108
242
179 195
106
58
39
245
228
142
188 198
136 152
115
178
114
9
86 91
251 253 254
56
122 133 151160173184 196
7889
12
239
118 126
11 24 29 35
206 229
135144
82 95102
246
203 216 236
154 176 186
67
50 62 71 75 92 99
23
15
18
17 27
14 25

10

High-resolution
Extracted Ion
Chromatogram (hrEIC)
11

256

12 Time [min]

micrOTOF focus ll
An outstanding high-performance
system, the micrOTOF II benefits from
years of experience in LCMS design,
and features an excellent combination of
resolution and mass accuracy to deliver
outstanding results.
The perfect choice for straight forward
molecular formula determination of small
molecules, proteins, or small molecule
metabolites, the micrOTOF II can
help solve some very tough analytical
challenges.

o-TOF Mass Spectrometers

# possible formulae

Mass Accuracy
several ppm accuracy
plus Chemical Expertise
additional confidence

numerous

medium

plus SmartFormula
(Mass Accuracy+TIP)
sub-ppm confidence

few
plus SmartFormula3D
(fragments-based TIP)
unambiguous formula ID

Confident determination of the elemental

composition of a LC-MS peak. Isotopic pattern information - SmartFormula3D - reduces
the number of molecular formula candidates
dramatically.

single

micrOTOF-Q ll
A high-performance hybrid mass spectro
metry system, the micrOTOF-Q II combines
the very latest in ESI-qTOF technology in
MS and MS/MS modes to enable very high
levels of confidence in many applications.
Whether used with direct infusion or with
UHPLC, Fast Chromatography, or other
separation techniques, the micrOTOF-Q II
delivers some of the best results in mole
cular formula determination available on
the market today. When exact molecular
formula determination is the goal, the
micrOTOF-Q II is the answer.

micrOTOF-Q ll

65

UHR-TOF Mass Spectrometers

maXis impact
There is no need to make compromises
in mass spectrometry anymore.
The maXis impact sets a new
technology standard where industry
leading performance values are all
simultaneously available in a single
acquisition at full sensitivity.
Powered by a series of patented
technology innovations, the maXis impact
simply provides the very best results
without compromise in a cost effective,
benchtop format.

maXis 4G
The maXis 4G, with Full Sensitivity
Resolution, continues to advance the
performance level and capabilities of
this revolutionary series of instruments.
With significant enhancements in mass
accuracy and resolution, and unparalleled
sensitivity and speed, the maXis 4G
offers the confidence to measure and
identify small molecules, proteins and
intact large molecules, such as antibodies,
with unprecedented levels of certainty in
both MS and MS/MS modes.
maXis impact
Compound identification and structure confirmation
+MS2(949.4275)

Intens.
x10 5
1.25

1.00
O

1+
271.2422

HO

O
O

HO
HO

O
OH

0.75
O

1+
395.1181

0.50

1+
683.3635

O
HO
OH

OH

1+
949.4278

O
OH
HO
OH

1+
537.3057

0.25

0.00
200

66

300

400

500

600

700

800

900

m/z

FTMS Mass Spectrometers

solariX
solariX, the next-generation hybrid
Qq-FTMS, is an easy to use, highperforming system that is equipped to
address the most challenging proteomics
and complex mixture applications.
The broad-band, ultrahigh-resolving
power (> 1,000,000 @ m/z 400, 7 T) is
essential for tackling complex mixtures,
especially those that are not amenable
to on-line separation techniques
such as; hydrocarbon related analysis
(petroleomics), environmental analysis,
and metabolomics.
For applications that require highperformance LC-MS or LC-MS/MS, the
solariX is ideally suited. New functionality
provides more resolution when it is
needed most and with optional, faster
acquisitions for MS/MS data.
Added top-down versatility is provided
with fully enabled Electron Transfer
Dissociation (ETD). This exciting
new technique, combined with
FTMS performance, is superb for the
comprehensive analysis of proteins
and peptides and their subtle,
posttranslational modifications.

The solariX can be configured with Dual

ESI/MALDI (based on advanced ion
funnel technology) and a range of API
source options (APCI, GC-APCI, APPI).
Low maintenance, refrigerated magnets
are standard with solariX and can be
configured with one of several magnetic
field options (7T, 9.4T, 12T and 15T).
Crude oil, APPI positve ion
325.19510

325.19845

C25H25+

C22H29S+

-0.1 ppm

0.0 ppm

325.19399
13C C H S+
1 21 28
0.0 ppm

325.19064
13C C H +
1 24 24
325.18253
C24H23N+
0.1 ppm

0.1 ppm

325.20178

325.17805
13C C H N+
1 23 22
0.1 ppm

C19H33S2+
0.1 ppm

325.180

325.190

325.200

325.21617

C22H29O2+
0.1 ppm

325.210

m/z

solariX

67

Ion Sources
CaptiveSpray
Nanoflow LC-MS in daily laboratory
work is still one of the bigger challenges
in proteomics. The Bruker CaptiveSpray
source is a revolutionary ion source with
a patented design that provides easier
operation than even standard electro
spray. CaptiveSpray delivers nanospray
sensitivity, resists plugging, and
provides reproducible uninterrupted flow
for even the most complex proteomics
samples.

DirectProbe DIP: Instant answers

from solid samples with APCI or
APPI
The DirectProbe (DIP) add-on for the
Bruker APCI II and APPI II ion source
allows direct analysis of liquid and
solid samples without tedious sample
preparation. In routine organic synthesis
analyses, it simplifies identification and
characterization of chemical reaction
products without compromising
sensitivity.

The CaptiveSpray can be used also

at low L flow rates to allow the use
of larger ID columns. It fits all current
Bruker ESI-MS systems.

Vortex around spray concentrates and focuses

spray into the MS source

CaptiveSpray LC-MS source

68

DirectProbe

Software & Application Directed Solutions

Compass & Bioinformatics

Bruker software solutions are designed
to provide maximum information with
minimal effort. Highly intuitive and extremely user friendly, our software solutions
are all designed and delivered with the
user and their application in mind:
Compass: Brukers unified software
environment for intuitive mass spec trometric instrument control and data
processing.
Compass OpenAccess: Automated
walk-up LC/MS chemical formula
generation
Compass Security Pack
ProteinScape the bioinformatics
platform for ID and quantitation
BioTools:Interactive protein analysis
flexImaging: Comprehensive and
powerful MALDI Imaging
MALDI Biotyper: The easy
software for microbial ID
GenoTools: Software solution for the
analysis of genomics data
MetaboliteTools: Identification and
confirmation of metabolites
ProfileAnalysis: Comprehensive
statistical evaluation of LC-MS data
TargetAnalysis: Unambigous
molecular formula identification
PolyTools: Interpretation of MALDI
polymer spectra

HPLC Vendors supported by Bruker

Compass with full software plug-ins
are: Dionex, Waters, Agilent, Hitachi,
Thermo/Proxeon, CTC/PAL Autosamplers,
Shimadzu and Eksigent.

Applications-Software
Bruker offers dedicated software
packages and solutions for various
application areas:
Life Science Research and Clinical
Application Solutions

PRIME: Proteomics through Integrated

MALDI and ESI
MALDI Molecular Imaging
Identification of Microorganisms
Lipidomics
Nucleic Acid Analysis
LC-MS based Metabolomics
Metabolite Profiling with LC-MS and
NMR

Pharmaceutical and Applied

Analytical Application Solutions
Identification of Unknowns

Pesticide, Toxin, and Pollutant Screening

Drug Metabolite Identification
Open Access Chemistry Support
Petroleomics
Polymer Analysis

Your choice of HPLC

Bruker supports all major
vendor HPLC systems for LC-MS
applications.
Our flexible software plug-in architecture
allows for fully integrated HPLC support
and method development. Other HPLC
systems can be integrated with a simple
contact closure.

69

ICP-MS
Bruker innovation, making
ICP-MS easier
If youve ever wished that ICP-MS could
be simpler, wish no more. The aurora
M90 makes light work of it. No matter
what your requirements, with a Bruker
ICP-MS, you can tackle any application
with ease.
The aurora M90 delivers industry
leading detection limit performance.
Collision/reaction interface (CRI)
technology makes setup of complex
cell systems a thing of the past.
Simply turn on the gas flow to remove
interferences. Its that simple.

Gas

New clean
plasma
expansion

Reaction zone

Original
plasma jet

Gas

Let Bruker Quantum work

for you
If your goal is to spend less time
creating methods and optimizing
conditions, and more time running
samples, Brukers Quantum software
delivers. Enjoy accurate results in less
time with an intuitive yet flexible user
interface that takes the hard work out
of ICP-MS.
The CRI injects helium (He) and
hydrogen (H2) collision and reaction
gasses directly into the plasma as it
passes through the orifice of the skimmer cone. This innovative approach
suppresses interferences before the
analytes are extracted into the ion
optics.

aurora M90

70

Gas Chromatograph Mass Spectrometers

Scion SQ

Scion TQ

Brukers long traditions of innovation

and product reliability have combined
to create a new industry standard for
gas chromatography single quadrupole
mass detection the SCION SQ. By
understanding, and then designing to
exceed the most critical performance
and reliability needs of GC users, Bruker
has delivered a system that is especially
for, and all about, the ultimate success
of the GC user. The SCION SQ detector
is designed to meet many important
user specified requirements reliable
performance, ease of use and simple
maintenance-all in a small instrument
footprint that saves valuable bench
space.

The SCION triple quadrupole (TQ) detector

is a comprehensive solution for your
most demanding gas chromatography
applications. It delivers unrivalled benchspace savings, the result of an innovative
lens-free, elliptical ion-path design that
delivers ultra-high sensitivity and chemical
noise reduction performance you would
expect when innovation merges with a
legacy of reliability.

scion TQ

71

Gas Chromatographs
Laboratory gas chromatography
systems (GC)
The 400 Series consists of two gas
chromatographs and an associated
range of analyzers and solutions
designed for leading applications. These
systems allow chemists and engineers
to employ standard methods and/or
high-quality trace sample analysis, in
the petrochemical, agrochemical and
environmental industries.
The 450-GC is a highly affordable and
powerful analytical instrument that
offers robust operation in an easy-to-use
package. The system gives users a broad
choice of injectors, detectors, switching
and sampling valves up to three
channels. The high-resolution color touch
screen is intuitive and supports local
languages. The Bruker 430-GC offers
the same outstanding performance as
the 450-GC but in a compact, single
channel package that occupies about half
the bench space of conventional multichannel GC.

450-GC + CP-8400
Designed for research use only.

72

Gas Chromatograph Accessories

Injector, Autosampler
and Detector Options
Bruker 400-GC Series GC Accessories
represent significant value and upgrade
instrument performance and efficiency.
The 400-GC Series has been designed to
allow the incorporation of a wide range of
options to expand the performance and
enhance the capabilities of the system.
These options include:

Combi PAL/CTC
For Laboratories requiring even greater
sample throughput or more extensive
sample preparation automation options,
Bruker offers the Combi PAL/CTC.

Autosamplers
The CP-8400 range of AutoSamplers
combines unattended system operation
features with high-throughput and sample
capacity, virtually without sample carry
over. These systems can be configured for:
High-sample throughput with dual and
duplicate modes of injection
Automatic access to two injectors with
a single tower to double analysis output
Liquid, ambient headspace, and SPME
sampling
Pre-programmed injection modes to
minimize method development time
and guesswork
The SHS-40 Automated Headspace
Sampler is designed to take maximum
advantage of the productivity and
cost benefits of Headspace Gas
Chromatography (HS-GC). Powerful
and robust, the SHS-40 enhances the
capabilities of any analytical laboratory to
comprehensively and efficiently measure
volatile organic compounds (VOCs) from
a variety of sources.
Fully Automated: Minimal Operator
Intervention
Highly Productive: Simplified Method
Development
Easily Integrated: Ready to Use with
Bruker GC and GC-MS Systems
Flexible: Use for Direct Analysis or
React and Analyze Chemistries
Robust: Very Low Maintenance
Requirements and guesswork

73

Gas Chromatograph Consumables

Brukers commitment to providing the
very best in analytical systems extends
beyond providing great instrumentation.
In most cases, a good analytical system
encompasses instrument, software
and high-quality consumables. Bruker
applies the same demanding standards
of quality to its wide range of GC
consumables. From septa, ferrules and
injector liners to vials and tools, we have
the parts and consumables to complete
the analytical solution. Our latest and
newly launched comprehensive range
of GC columns and Super CleanTM
Gas filters shows our commitment
to providing the latest and best in
technology.

A Selection of GC Columns
to Meet Your Needs
Bruker GC columns span a broad range
of column diameters, stationary phases,
and capillary column materials: Fused
Silica (FS) and Inert Steel (IS). Ideal for
either routine or research type analyses.
Bruker GC column offerings bridge
across many important applications and
include a number of offerings such as:
Standard WCOT (Wall Coated Open
Tubular)
Small internal diameter
Solid stationary phase PLOT (Porous

Layer Open Tubular)
Inert steel micro-packed an packed
colums

74

Super Clean Gas Filters

Innovative design with product reliability
has produced an extensive range of
gas filters configured for the most
demanding applications. Bruker Gas
Purification Systems have the range
to satisfy your needs from individual
to combination filters, from Ultra
purity combined with Ultra capacity,
to all in one solution kits. Innovative
features designed into the product yield
extensive benefits to the user.
Ultra-high capacity for long life, less
change and improved productivity
High-purity output ensures 99.9999%
Pure Gas
Quick connect fittings for easy,
leak-tight filter changes
Glass internals prevent diffusion;
plastic externally for safety
Easy-to-read indicators for planned
maintenance and improved up-time

MALDI Biotyper Consumables

Added Convenience Enhances Assay
Productivity

Disposable Biotargets 48 Positions

To make it easier and cost effective to

routinely use the MALDI Biotyper, Bruker
offers a number of kits and accessories
designed and tested to maximize the
performance and productivity of the
MALDI Biotyper system.

The disposable Biotargets are supplied

individually bar-coded in boxes of 25
each. Each target contains 48 positions
and 5 additional calibration positions.
The silicon-based Biotarget can be
re-analyzed as often as necessary until
all 48 spots have been used.

Bacterial Test Standard

The Bacterial Test Standard is a typical
E.coli extract, containing some additional
proteins which can be used for instrument
mass calibration as well as a performance
verification standard.

HCCA (alpha-Cyano-4-hydroxycinnamic acid) Matrix

BigAnchorChip Targets
The Bruker patented BigAnchorChip
targets are especially designed for
handling liquid samples. They are
specially prepared with a hydrophobic
coating which surrounds hydrophilic
sample positions.

The matrix is supplied as solid and should

be rehydrated using organic solvent OS
solution. Typically 1 ul of matrix is added to
each sample prior to analysis.

MALDI Sepsityper Kit 50

The MALDI Sepsityper Kit is for the
analysis of microorganisms from
positive blood cultures. The process
typically takes no longer than 20 minutes.

MALDI Biotyper Targets

Bruker offers the widest range of MALDI
targets available, including reusable and
disposable targets with and without
barcodes.

Reusable Polished Steel Targets 96 Positions

This most common and widely used Assay
target provides excellent performance for
all sample types. These targets can be
cleaned and re-used literally thousands of
times.

75

Content:

78

Prepared for a changing world

of threats

79

Chemical Hazardous Agent Detection

80

Chemical & Radiation Detection

81

Biological Detection

82

First Responders & Environmental

Protection

83

76

CBRN Products

Software Solutions

CBRNE
Chemical, Biological, Radiological,
Nuclear and Explosives Detection

Innovation with Integrity

cbrne detection

77

Prepared for a changing World of Threats

Bruker Daltonics since 30 years a
trusted manufacturer of CBRNE detection equipment offers and constantly
improves their sophisticated CBRNE
product line and this way tries to help
counter chemical, biological, radiological,
nuclear and explosive threats. State-ofthe-art technology, ruggedized design
and modular accessories allow flexible
and extensive applications.

The complete product line for

CBRNE detection
CBRNE technology has always been the
core competence of Bruker Daltonics.
We were the first supplier who covered
the complete range of chemical, biological and nuclear detection. Bruker is
specialized in development, engineering
and manufacturing of military hardened
and easy-to-use analytical systems and
is ISO9001 certified. The product line
supports all possible use cases for the
detection of various threats.

Systems for CBRNE Defence

Bruker solutions includes personal and
handheld point detectors as well as
detection systems for reconnaissance
vehicles, battle tanks, shipboardor stationary use. Bruker provides sophisticated
CBRNE software solutions for instrument control and systems integration.

Safety & Security

Bruker equipment supports not only the
response teams from Fire Departments,
Police, Customs and Civil Defence in
addition, major events such as summits,
concerts, parades and sporting events
can be targets for terrorist attacks. Harbours, ports, airports and public buildings
are also sensitive to the release of hazardous agents. Bruker detection equipment can be integrated into monitoring

78

systems for these critical infrastructures

using combinations of both static and
mobile detection systems.

Bruker offers a wide product

range including
Mobile Mass Spectrometers
Ion Mobility Spectrometers
Stand-off detectors based on passiv
FTIR
FTIR ATR ruggedized Spectrometers
Radiation Meters
Neutron Induced Gamma Spectrometry
Generic Biological Aerosol detectors
PCR and ELISA based biological
identifiers
Bruker CBRNE equipment is in service
with armed and naval forces, civil
defence and first responders worldwide.
Our instruments are part of major
reconnaissance vehicles in the world like
the CBRNRS Fox or the Korean K-216 and
part of the chemical and/or radiological
detection system of ships like the
German frigate F123/124 and the MEKO
100. The systems are also an integrated
part of the protection system within
German and Swedish Coast Guard ships.

Chemical Hazardous Agent Detection

RAID series
A series of chemical monitors, covering
multiple tasks including monitoring of
collective protection facilities and CBRN
filter stations, as well as handheld or
personal point detection for protection
purposes. Based on the well-established
Ion Mobility Spectrometry, all important
CWA and Toxic Industrial Chemicals (TIC)
can be monitored in realtime.
The RAID; the first personal chemical
agent detector based on Brukers field
proven IMS technology; provides
unmatched overall sensitivity in this class
of instruments. The expandable TIC
capability is organised into five libraries that can be tailored with the relevant
instrument dataset to meet your specific
requirement.
The innovative RAID-XP combines chemical and radiological detection into one
system.

RAID-AFM
(NC version)

RAID

Integrated
RAID-S2 sensors

The RAID-M 100 is distinguished by

its flexible and easy use for portable and
hand-held deployment. It is designed for
fast and sensitiv detection and identification of CWA and TICs.
The RAID-S2 is specially designed for
long term operations. The instrument can
either be operated separately, or several
instruments can be connected in networks.
RAID-AFM can be deployed for
stationary chemical detection in
vulnerable areas such as air and sea
ports and public facilities such as sports
arenas. The innovations of a non-radioactive ionisation source or a gamma
radiation detector option makes it the
most flexible stationary solution in the
world.

RAID-XP

RAID-M 100

79

Chemical & Radiation Detection

Stand-off detector for
atmospheric pollutants
A compact, mobile infrared detector
for real-time remote sensing of chemical agent clouds. All known
CWA and important Toxic Industrial
Chemicals (TICs) can be automatically
identified and monitored over a
distance of several kilometres
either stationary or on the
move. Latest developments
have resulted in linking two
ore more RAPIDs to setup
a triangulation system and
allowing tomographic
reconstruction of
chemical clouds.

Monitoring of public events

with stand off detection of
chemical clouds.

RAPID

MM2
The MM2 sets a milestone in GC/MS
technology with a volume of 43 litres
and a weight of 35 kg. Equipped with
improved Gas Chromatography/ Mass
Spectrometry technique it represents
the new generation of quadrupole
mass spectrometers. The MM2 is
optimized for long-term chemical
reconnaissance in various armoured
vehicles, as well as for mobile
chemical agent inspection and
detection missions.

MM2

SVG 2
Hand-held, hardened radiation detector, based on state-of-the-art semiconductor technology. Equipped with
integrated sensors for gamma and
neutron radiation detection, and an
external //-probe.
SVG2

80

Biological Detection
VeroTect a generic detector for biological
aerosol uses the combination of
fluorescence and aerosol shape and size
sensors for the detection of biological
aerosol clouds.
pTD is a fully automated ELISA based
on-site identifier for toxins using the
unique electrical biochip technology in
a disposable consumable.

VeroTect

M-BL, the mobile biological lab, offers

PCR based detection of pathogens
with integrated sample preparation in a
ruggedized, easy to use format.

pTD

Sample
Preparation

M-BL

Data Acquisition

MALDI Biotyper
The MALDI Biotyper allows fast and
reliable identification and classification
of microorganisms, such as bacteria,
archaea, yeasts or fungi. There is
neither a need for any prior PCR
amplification, nor for the usage of
selective growth media nor for any
other pre-assumptions, which may
influence the outcome of the analysis.
The MALDI Biotyper software identifies
microorganisms by the species-specific
signal patterns contained in their
respective molecular profiles.
For research use only. Not for use in diagnostic procedures.

Analysis

Reference
Library

81

First Responders & Environmental Protection

E2M
The enhanced environmental mass
spectrometer E2M is a mobile, compact
and lightweight GC/MS system for fast,
reliable onsite identification of organic
chemicals from any medium (soil, water,
air) within 20 minutes via complementary sampling techniques. Typical fields
of application are environmental protection, mobile on-site analysis and event
monitoring. The E2M fully supports First
Responders and Homeland Security
detection and identification activities.
The instrument has been developed in
close co-operation with German Fire
Brigades and Disaster Management
Authorities.

E 2M

Mobile-IR in use

Mobile-IR
Most chemical substances have their
own infrared signature; just like a fingerprint. With the new Mobile-IR, it is easy
to identify unknown chemicals in just
a few seconds, by comparing the fingerprint of the substance with included
data bases. Unlike other portable instruments, the Bruker Mobile-IR is designed
to be used under adverse conditions. It is
waterproof to IP67 standards, and offers
a high degree of shock protection.

DE-tector
RAID-M 100

RAID-M 100
The RAID-M 100 is outside the military used by civil defense forces, first
responders and fire fighters to challenge
the threat of toxic industrial compounds.

NIGAS

DE-tector
The third generation of IMS based trace
detectors is formed with the Drugs
Explosive detector of Bruker. The twintube IMS design means no split of the
sample before it will be ionised with a
non radioactive source. CHIRP and IMSProfiler gives unmatched sensitivity and
false alarm suppression.

82

NIGAS
System for automated, non-invasive
detection of chemical warfare agents in
ammunition, using Neutron Activation
Analysis with a non-radioactive source.
The instrument is transportable and can
be used even under field conditions.

Software Solutions
System Integration
Our CBRNE detectors can be easily
integrated into any kind of CBRN detection platform. The systems are deployed
under various environmental conditions.
Ruggedised design and sophisticated
accessories allow flexible and extensive
applications for the detection of hazardous compounds by mounting the
systems on vehicles, ships, helicopters, shelters or by hand-held use under
field conditions. Sophisticated software
supports the integration of our CBRNE
detectors. Bruker has over thirty years
of experience in systems integration.

RAPID Control software with alarm window,

on-line video picture and function keys for fast
access to all system operation parameters.

Analytical support tool XIMS NT

Bruker offers analytical software packages to support the use of their handheld and personal detection equipment in
order to get deeper insight into the threat
situation and to tailor the instruments to
customer specific needs.

CPS Cloud positioning system

Bruker XIMS software family are control and

data systems for the Bruker Ion Mobility
Spectrometers (IMS). They are assigned for
instrument control of the detector, for data
acquisition and analysis of two- and threedimensional IMS spectra on a PC.

CPS collects data from two ore more

RAPID systems. It offers triangulation and tomographic reconstruction of
detected chemical clouds.

83

Content:

86

FT-IR Spectrometers

88

Remote Sensing System

89

FT-Raman Spectrometers

90

FT-IR and Raman Microscopy

91

FT-NIR Spectrometers

92

Process Analytical Technologies

93

84

Optical Vibrational
Spectroscopy

OPUS Spectroscopy Software

Optical Vibrational
Spectroscopy
Advanced Research and QA/QC Solutions
Based on Infrared and Raman Spectroscopy

Innovation with Integrity

IR/NIR/FT-RAMAN
85

FT-IR
Bruker Optics has the industrys most
comprehensive FT-IR product-line; from
the very compact FT-IR spectrometer to
the worlds highest resolution.

ALPHA
About the size of a lab book, the very
compact FT-IR spectrometer Alpha will
play a big part in your daily routine.
Plug & play set-up, easy-to-use software,
combined with QuickSnapTM sampling
modules assure powerful and reliable
FT-IR analysis you expect from Bruker.
Alpha is ideal for academic teaching and
routine industrial applications.

ALPHA with ATR Sampling Module

Mobile-IR Portable FT-IR

Material Identification Anywhere!
Brukers Mobile-IR is a self-contained,
rugged portable FT-IR spectrometer
that provides benchtop performance,
wider spectral coverage and higher spectral resolution. Its ideal for crime scene
investigation, environmental monitoring and hazardous material identification
applications.
Mobile-IR

TENSOR Series
If you need a FT-IR spectrometer that
can rapidly identify, quantify and verify
your routine samples, Tensor is the right
tool for your laboratory. It combines the
highest performance and outstanding
flexibility with ease of use. A full line of
sample compartment and external FT-IR
accessories enable it to be used for
various challenging applications.
TENSOR 27 FT-IR Spectrometer

86

Most Comprehensive FT-IR Product Line;

from the Smallest in Size to the Highest in Resolution

VERTEX Series
The VERTEX Series is built on a fully
upgradeable optics platform that is
designed with the utmost flexibility
in mind. Multiple input and exit ports
allows users to connect various external
and internal accessories and components to customize the instrument based
on applications. Vertex spectrometers
share a wide range of features and
utilize patented RockSolidTM and
Ultra-ScanTM interferometer designs.
VERTEX 70 FT-IR Spectrometer

Vacuum Optics
With the vacuum models, peak
sensitivity in the mid-, near- and far IR
regions is obtained without the fear of
masking very weak spectral features
by air water vapor absorptions.For the
VERTEX 80v vacuum spectrometer a
unique option is available: The new automatic beamsplitter exchange unit BMS-c
for automatic spectral range selection
without the need of venting the spectrometer vacuum optics.

VERTEX 80v Vacuum FT-IR Spectrometer

IFS 125 Series

The IFS 125 is built for performance
with each instrument component
optimized to approach the theoretical
limit of sensitivity. It offers the highest
spectral resolution available down
to 0,001 cm -1, a resolving power of
up to 10 6 and the wide wavelength
range from 5 cm -1 in the far-IR/THz to
50,000 cm -1 in the UV. The mobile
IFS 125/M is dedicated to gas phase
absorption studies, requently applicable
to atmospheric research.

IFS 125HR

87

Remote Sensing
HI 90 Hyperspectral Imaging
System

HI 90
Hyperspectral Imaging
System

Atmospheric, environmental research,

volcanology, industrial surveillance and
homeland security outline the wide range
of applications of the new HI 90, Hyperspectral Imaging system. The HI 90 is
ideally suited for real-time identification,
quantification, and visualization of gas
clouds. In addition, algorithms based on
a combination of image processing and
spectral analysis can be applied allowing
for the system to be used in a range of
imaging applications for solids and liquids.

SIGIS 2 Scanning Imaging Remote

Sensing System
SIGIS 2 is a remote sensing system that
allows identification, quantification, and
visualization of gas clouds from long distances. The system maps a predefined
area and results of the analysis are visualized by the video image, overlaid by a
chemical image.

SIGIS 2
Scanning Imaging Remote
Sensing System

The SIGIS 2 can be used for environmental applications, atmospheric research,

volcanology, and industrial facility surveillance. The SIGIS 2 is currently being
deployed by emergency response forces
in Austria, Denmark, Germany, and Italy.

EM 27 Remote Sensing FT-IR

EM 27 Remote Sensing FT-IR

88

Providing laboratory grade performance,

the EM27 remote sensing FT-IR can
easily be deployed in the field for various
environmental air monitoring applications. Emissions from smoke stacks and
waste disposals, hazardous emissions
from chemical accidents can be observed
with an operating range of up to several
kilometers.

FT-Raman
The Raman effect is based on the
inelastic scattering of monochromatic
light with matter. As the complementary vibrational technique of IR spectroscopy Raman provides detailed molecular
structure information.

Bruker Optics added FT-Raman

capabilities to its product line shortly
after the technique was first reported
in late 1980s.

MultiRam
The MultiRAM is a stand-alone highperformance FT-Raman spectrometer.
It has a large sample compartment to
utilize an extensive range of pre-aligned
sampling accessories.

MultiRam Stand-Alone FT-Raman

RAM II FT-Raman Module

Designed as an add-on module, Brukers
RAM II is a dual-channel FT-Raman unit
that can be coupled to the VERTEX
series multi range FT-IR spectrometers.

RAM II coupled to VERTEX 70 FT-IR

Low Temperature Silicon QC

The CryoSAS is a high-sensitivity
system for the quality control of solar
and electronic grade silicon material
according to international standards.
Although sample cooling to very low
temperatures is required, the fully automated system is easy to operate, and
does not require cryogenic liquids.
CryoSAS

89

FT-IR & Raman Microscopy

Sample visualization is the important first
step in the analysis of almost any sample.
Infrared and Raman spectroscopy are versatile and powerful analytical techniques
that can be applied to micro-analysis.
Brukers FT-IR and Raman microscopes
are built on state-of-the-art optical

microscopy platforms that provide optimal sample visualization and also feature
chemical imaging and mapping. Areas
of applications include material science,
forensics, mineralogy, failure analysis,
content uniformity, sample homogeneity
and quality control.

HYPERION Series
Featuring full automation, infrared
chemical imaging, crystal-clear sample
viewing and a wide variety of IR and
visible objectives, the HYPERION
series provide everything needed to conduct the most demanding micro-analysis
easily and efficiently. It can be coupled
to TENSOR and VERTEX Series FT-IR
Spectrometers.

HYPERION 2000
coupled to TENSOR 27

The HYPERION 3000 represents the

pinnacle of infrared microspectroscopy,
incorporating state-of-the-art Focal Plane
Array detectors for the most demanding
infrared imaging applications. High-resolution chemical images can be collected
in a matter of seconds.

SENTERRA
Brukers SENTERRATM is an easy to use
Raman microscope that combines many
novel features such as the patented
SureCal permanent calibration, fluorescence rejection and on-demand confocal
depth profiling. With a wide variety of
excitation lasers providing high-spectral
resolution, it is ready to challenge any
microanalysis research applications.

RamanScopeIII
SENTERRA Raman Microscope

90

When sample fluorescence is a problem,

FT-Raman microscopy with near infrared
1064 nm excitation is frequently the only
solution. RamanScopeIII can be coupled
to Brukers FT-Raman spectrometers,
and be combined with the SENTERRATM
dispersive Raman microscope as a hybrid
solution.

FT-NIR
Discover the flexibility of
Near Infrared Spectroscopy
NIR spectroscopy has largely replaced
a number of wet chemical analysis
methods. With the fiber optics and the
integrating sphere sampling techniques,
NIR spectroscopy does not require any

sampling preparation. It is a fast and precise tool for the nondestructive analysis
of liquids, solids and paste-like materials, saving costs by reducing time and
reagent use.

TANGO
Faster, simpler, more secure - with
TANGO your NIR analysis speeds up.
The new TANGO from Bruker Optics has
exactly what users require of an FT-NIR
spectrometer suitable for food analysis:
Robustness, high precision and straightforward operator guidance. The proven
FT-NIR technology by Bruker was combined with an easy-to-use touch screen
operation and a small footprint, perfect
for those laboratories with limited space.

TANGO

MPA Multi Purpose Analyzer

Brukers dedicated FT-NIR spectrometer
MPA offers everything you need for the
analysis of liquids, solids, powders and
tablets. Selection of the different
measurement accessories is
completely software controlled
and validated, without the need for
any manual exchange.

MPA

MATRIX Series
The award winning MATRIX series
process-ready FT-NIR Spectrometers
incorporate state-of-the-art optics for
outstanding sensitivity and stability.
Available configurations include fiber
optic coupling up-to 6 probes and
integrating sphere.
MATRIX-I

91

Process Analytical Technologies

Today, many companies are not only
striving to manufacture high-quality
products, but also increase production
efficiency by installing the analytical
systems directly into their production
plants. This improves process verifiability
and gives the company the opportunity
to optimize material use.

Brukers technology base includes

FT-IR, FT-NIR, dispersive NIR and Raman
Spectroscopy. This allows us to offer
a choice of analytical solutions based
on applications or sampling points. The
robust design of our spectrometers
enable use in tough conditions in the
production plant.

MATRIX-F FT-NIR Spectrometers

MATRIX-F duplex FT-NIR Spectrometer

The award winning MATRIX-F FT-NIR

spectrometers allow the direct
measurement in process reactors and
pipelines, leading to a better
understanding and control of the process.
Its innovative design provides
consistent high-quality results, less
downtime and direct method transfer.
ATEX II 2G EEx p II T6 version available.

MATRIX-MF FT-IR Spectrometers

Utilizing the information rich mid-IR
region for use in both laboratory and
process environments, the MATRIX-MF
is a process ready spectrometer that is
ideal for real-time monitoring and analysis
of chemical and biological reactions.
ATEX II 2G Ex px II T6 version available.
MATRIX-MF FT-IR Reaction Monitoring

FT-NIR measurement heads

and probes
A wide range of fiber optic probes is
available for the MATRIX-F series from
immersion probes for liquids to reflection
probes for solid materials. For contactless
measurements, Bruker offers emission
heads which collect the reflected light
from the sample, also as fully ATEX certified version for gas and dust Ex-zones.
MATRIX-F ex for hazardous environments

92

OPUS Spectroscopy Software

All-in-one IR and Raman spectroscopy
software consisting of a suite of software packages that cover both standard
and specialized applications.

Features
Running under Windows XP and
Windows 7 operating system
Supporting the demands of 21 CFR
Part 11Electronic Records, Electronic
Signatures
Manipulating multiple spectra and 3D
files at the same time
Providing comprehensive spectra
processing routines e.g. integration
and baseline correction
Providing easy to use, intuitive appli-
cation-specific software interfaces for
complete routine analysis tasks

Display and Processing of 3D files

OPUS-VIDEO
Wizard guides the operator through
the full procedure of data acquisition
Powerful autofocus functionality
Acquisition of spectral data up to
10 Giga Byte

OPUS-3D

IR and Raman images may be com-

bined with high-resolution visible
images and shown as 2D contour plots
or as 3D topography plots
Multiple data analysis functions from
simple Integration to Cluster
Analysis, Spectral Similarity or
Factorization

IDENTIFICATION
Complete tools box of algorithms for
substance identifications
PCA including visualization by 2D and
3D score plots
Hierarchical multi-level libraries to
separate even similar substances
Validation with independent samples:
positive and negative samples

PROCESS and REACTION

MONITORING
Real time evaluation using multivariate
methods and on-line trending
Communication protocols to DCS
(OPC, Profibus DP, Modbus, 4-20 mA, )
Interactive setup of integration
methods during reaction monitoring
Automatic end point detection based
on PCA or integration results

Quantitative Analysis and Quality

Control, Process Control
QUANT
PLS tools box to setup quantitative
analytical methods
Automatic method development and
optimization
Automatic outlier recognition and
removal

93

Content:

X-RAY, XRF, SC-XRD, AFM, OIM

MA, OES and CS/ONH

96 X-ray Diffraction

99

X-ray Fluorescence Analysis

102 Optical Emission Spectrometry

104 CS/ONH Analysis
106 Microanalysis
107 Chemical Crystallography
108 Automated Crystal-Structure Analysis
109 Biological Crystallography
110

111

94

Atomic Force and Scanning Probe

Microscopy
Stylus and Optical Metrology

Advanced
Analytical Solutions
XRD, XRF, SC-XRD, AFM, OIM
MA, OES, CS/ONH

Innovation with Integrity

X-RAY, AFM, OES

95

X-ray Powder Diffraction

Table-top, automated, or scientific workshorse
instrumentation
X-ray diffraction expands analytical
capabilities down to the nanometer
range. Our highly accurate, reliable and
fast diffraction solutions are accompanied by an intuitive and clearly laidout user interface, easy handling, and
individual data presentation, as well as
perfect integration and communication
capabilities.

Applications

D8 ADVANCE

D4 ENDEAVOR

96

Crystalline phase identification

Crystalline phase quantification
% crystallinity
Crystallite size determination
Crystal structure analysis
Texture and preferred orientation
Microstrain
Residual stress
Depth profiling
Polymorph screening
High temperature
Low temperature
Humidity
Phase transition
Nanoparticles

D2 PHASER

 with TURBO
XRAY SOURCE

Thin Film X-ray Diffraction

Quick-Change Artists without Limits
With the capabilities provided by the
D8 DISCOVER, laboratory X-ray
diffraction enters new frontiers in the
nano-world and materials research
so that synchrotron measurement
campaigns become obsolete
in many cases.

for XRD2

Applications
Crystalline phase identification
Crystalline phase quantification
% crystallinity
Crystallite size determination
Crystal structure analysis
Texture and preferred orientation
Microstrain and relaxation
Residual stress
Layer thickness
Layer roughness
Lattice parameter
Chemical composition
Lateral structures
Defects
Depth profiling
Real space mapping
Microdiffraction
Polymorph screening
High and low temperature
Humidity
Phase transition
Nanoparticles

D8 DISCOVER

D2 CRYSO

97

Small Angle X-ray Scattering and

X-ray Metrology
Enter the Universe of Nanostructure Analysis
The innovative Small Angle X-ray
Scattering System NANOSTAR is the
ideal tool for investigating precipitants
in bulk materials and macromolecules
like protein solutions with a size on
the order of 10 to 1000 ngstrom.

Applications

SAXS2

NANOSTAR U

Small Angle X-ray Scattering (SAXS)

Grazing-incidence SAXS (GISAXS)
Wide Angle X-ray Scattering (WAXS)
BioSAXS
Nanography
Particle size
Particle size distribution
Particle shape
Orientation distribution
Particle distances
High and low temperature
Subsurface structure
Roughness
Molecular volume and mass

The D8 FABLINE is the only X-ray

metrology instrument with four
combined applications:
High-Resolution X-Ray Diffraction
(HRXRD)
X-ray Reflectivity (XRR)
Micro X-ray Fluorescence
(XRF)
Grazing incidence Diffraction
(GID)

D8 FABLINE

98

X-ray Fluorescence Analysis

Defining the World of Elements in Seconds
X-ray fluorescence spectrometry is the
most effective way to perform multielemental analysis determining concentrations in all forms of samples: solids,
powders and liquids. Based on the
renowned XFlash silicon drift detector

technology Bruker AXS energy dispersive X-ray fluorescence (EDXRF) systems offer highest analytical precision
and stability. The S2PICOFOX allows
the analysis of thin films as well as
the analysis of traces down to 0.1 ppb
using total reflection X-ray fluorescence
(TXRF). The S2 RANGER with TouchControlTM provides you with instant
answers for element concentrations
from Na to U in unknown samples.

S2 PICOFOX:
True Trace Element
Analysis by TXRF

Applications
Fresh water, sea water
Sewage, sludge
Pharmaceuticals
Blood, urine
Proteins, macromolecules
Food, dietary supplements
Wine, beverages
Nanoparticles
Washcoats
Contaminations
Aerosols
Thin films

S2 RANGER: EDXRF
with TouchControlTM
Applications
Petrochemicals
Minerals and mining
Slags
Cement
Geology
Pharmaceuticals
Metals and alloys
Soil, sediments and waste

99

Unrivalled
Excellence in WDXRF: S8 TIGER - S8 LION - S8 DRAGON
Our wavelength dispersive X-ray fluorescence (WDXRF) systems provide
you with excellent analytical results for
elements from Be to U in your samples.
They feature high-accuracy and the
best achievable precision for effective

process and quality control. They are

reliable and robust for all industrial applications, yet flexible and powerful for all
non-routine applications in research and
development.

Get in
touch with
the power

S8 TIGER:
TouchControlTM and
SampleCare TM

Applications

S8 LION and S8 DRAGON

Ultimate Analytical
Speed Best Precision
Applications
Cement
Ferrous and Non-Ferrous
Metals
Industrial Minerals
Mining

100

Petrochemicals
Plastics and polymers
Cement
Geology
Metals and alloys
Precious metals
Minerals and mining
Glass and ceramics
Chemicals and catalysts
Pharmaceuticals
Soil, sediments and waste
Foods

Micro-X-ray Fluorescence Analysis

M1 and M4 Tabletop
Micro-XRF Spectrometer Series
-XRF is the method of choice for the
elemental analysis of inhomogeneous
or irregularly shaped samples as well as
small samples or even inclusions.
Brukers M1 and M4 tabletop spectrometers offer maximum versatility for all
applications, whether for routine analysis in quality control or for individual
setups analyzing special samples.

M4 TORNADO
Applications
Minerals
Metals and alloys
Electronic components (RoHS)
Particles
Forensics
Layers
Art conservation, archeology

M1 MISTRAL
and
M1 ORA

Applications
Jewelry
Metals and alloys
Layers (M1 MISTRAL)

S1 TURBOSD
ARTAX
Applications
Non-destructive element analysis in
Art conservation, archeology and
archeometry
Metals, alloys, sheet metal
Thin layers

The Bruker handheld XRF analyzers

provide quick and easy non-destructive
analysis. The S1 TURBOSD and
S1 SORTER enable fast analysis and ID
of most alloys. The TRACER III-V and
III-SD tube based systems include the
Bruker /NASA joint patented vacuum
system and high-resolution detector
allows for laboratory grade results of
elements from Mg to U.

101

Optical Emission Spectrometry

Spark optical emission spectrometers
(S-OES) are the ideal instruments for all
types of metals. From pure metal trace
analysis to high alloyed grades, spark
OES covers the complete range from
sub-ppm to percentage levels. All relevant elements can directly be analyzed
simultaneously.

Spark spectrometer instruments cover

all types of metal applications. Our
range of high-end instruments allows
our customers to elevate their business
into new levels of quality and process
control.

Q4 TASMAN / Q2 ION Benchtop metals analyzer

Applications
Iron and steel and its alloys
Aluminium and its alloys
Copper and its alloys
Nickel and its alloys
Cobalt and its alloys
Magnesium and its alloys
Lead and its alloys
Tin and its alloys
Titanium and its alloys
Zinc and its alloys

Q4 TASMAN (CCD)
Measuring
results

Photomultiplier
optic

Pneumatic
sample clamp

Channel
photomultiplier
(CPM)

Q2 ION - Ultra compact

Spark-OES

Metal
samples

102

Q8 CORONADO
Analysis
automation

Applications
Process analysis of steels
Process analysis of cast iron
Process analysis of aluminum
Process analysis of copper

Q8 MAGELLAN
Stationary vacuum
spectrometer

Applications
Elemental analysis of:
Iron and steel alloys and its traces
Nitrogen in steel
Aluminium alloys and its traces
Copper alloys and its traces
Oxygen in copper
Nickel alloys and its traces
Cobalt alloys and its traces
Magnesium alloys and its traces
Tin alloys and its traces
Lead alloys and its traces
Titanium alloys and its traces

Q6 COLUMBUS (CPM)

103

CS / ONH Analysis in Solids

Our innovative analysis instruments
allow automatic and fast determination
of Carbon, Sulfur, Oxygen, Nitrogen and
Hydrogen in solids. Our instruments
providehighly accurate measurement
within a short analysis time and are highly
reliable and userfriendly.

The state-of-the-art technology allows not

only the use for quality control but also
in the various fields of material development. The One-4-All analysis software
is clear and simply structured and universal for all instruments.

G4 ICARUS TF
G4 ICARUS HF
CS analyzer with high-frequency furnace

CS analyzer with high-temperature

tube furnace

G4 PHOENIX DH
tube 30 mm

G4 ICARUS HF
ceramic crucible

One-4-All
software
G4 ICARUS TF
ceramic boat

104

Applications
Iron, steel and alloys
Aluminum and alloys
Titanium and alloys
Zirconium and alloys
Ores, minerals
Coal, coke and ash
Catalysts

G8 GALILEO

O, N, H analyzer

Applications
Iron, steel and alloys
Aluminum and alloys
Copper and alloys
Titanium and alloys
Zirconium and alloys
Ores
Ceramics
Minerals

G4 PHOENIX

Determination of diffusible
hydrogen

Applications
Steel
Aluminum
Weld material
Weld seams

105

Microanalysis (EDS) and Electron

Backscatter Diffraction (EBSD)
Accurate, Fast and Easy to Use
The QUANTAX EDS microanalysis
system works in conjunction with
Scanning Electron Microscopes,
as well as Transmission Electron
Microscopes (TEM) with the worldwide
first SDD series designed for TEM. In
addition QUANTAX also provides
the option of EBSD analysis with the
fully integrated QUANTAX CrystAlign.

Applications
Metals and alloys
Semiconductors
Layers and coatings
Minerals
Glasses
Nano-materials
Plastics and organic solids
Biological samples
Forensics

QUANTAX 800

e -Flash detector series

XFlash 5030/5060 T
for TEM

106

XFlash 5000 series

for SEM

Chemical Crystallography
Systems as individual as your research
Single Crystal X-ray diffraction is the
method of choice for determining the
3-dimensional structure of any kind of
chemical compound. The method provides accurate and precise measurements of molecular dimensions in a way
that no other investigative technique can
begin to approach.

Our D8 Crystallography Solutions, the

D8 QUEST and the D8 VENTURE, are
designed to offer highest standards of
quality, performance, and reliability. Both
feature the new PHOTON 100 detector,
a 10x10-cm2 CMOS active pixel sensor
X-ray detector. This new air-cooled
detector is combined with the most
flexible and precise sample motion
available. A wide selection of dedicated
X-ray sources including sealed tube,
microfocus tube and rotating anodes
completes these systems to give you the
best structure possible.
The compact D8 QUEST hosts single
source and is setup for excellent sample
access and reachability.
The D8 VENTURE provides a more
spacious enclosure, which also allows
for solutions including two X-ray sources.
This highly versatile setup enables the
scientist to switch between Mo- or
Cu-radiation, e.g. for absolute structure
determination just with a mouse click.

D8 VENTURE

Applications
Structure determination of new molecules
and minerals
Absolute structure determination on
molybdenum and copper radiation
Integrated treatment of twinned samples
Electron charge-density studies by
high-anglediffraction
Structural investigation of
high-pressure phases
Modulated structures
Diffuse scattering

D8 QUEST

107

Automated Crystal-Structure Analysis

Walk-up X-ray Structure Determination for Chemists
Bruker AXS SMART X2S is the first
benchtop X-ray crystallography system
for fully automated 3D chemical structure determination. It is designed for
use by chemists, who need unambiguous answers to their structural questions.

The SMART X2S takes small molecule

structure determination to the next level
of convenience by automating the
previously difficult aspects of X-ray
structure determination, from sample
loading through data collection all the
way to report generation and data
archiving. Its compact design, low
maintenance, low cost of ownership,
easy and intuitive operation through
a touch screen graphical interface are
truly groundbreaking.

SMART X2S

Features
Structural information for routine samples when
you need it quickly, reliably and cost effectively
Crystal-in, Structure-out Automation
Unambiguous synthesis control for working chemists
Perfectly complements MS, NMR, FT-IR and Raman

108

Biological Crystallography
Best in-house data - guaranteed
Modern beamlines are designed to collect data from large numbers of ever
smaller crystals, and facilitate data collection from crystals with very large unit
cell dimensions. These requirements are
similarly driving the development of the
D8 Structural Biology for the home-lab
solutions in the same direction, where
X-ray flux on the crystal is comparable
with that achieved at bending magnet
beamlines. The high X-ray flux sources
are combined with highly precise and
easy to use sample stages and rounded

up by the new, air-cooled CMOS-based

PHOTON 100 detector. The D8 QUEST
features a new generation of IS sealed
tube microfocus source, while the more
spacious D8 VENTURE hosts the
TURBO X-RAY SOURCE (TXS) microfocus rotating anode in addition.
Demanding SAD-phasing experiments,
measuring even an extremely small
anomalous signal can be carried out
routinely, while high-throughput crystal
screening is more efficient than ever
before.

Features
High-intensity microfocus
TXS or
High-brilliance IS
microfocus source
Large 100-cm2 PHOTON
CMOS-detector
KAPPA goniostat for easy
sample mounting and
high-data multiplicity
Three years of warranty on the IS and
the PHOTON 100
Completely air-cooled configurations available
Minimal down-time
Lowest cost of ownership
Excellent sample access and sample visibility
Intuitive PROTEUM2 software package

D8 VENTURE
with microfocus TXS

109

Atomic Force and

Scanning Probe Microscopy
Analyze Nanometer Size Surface Structures within Minutes
Bruker's atomic force microscopes
(AFMs) drive the world's leading-edge
research in life science, materials science, semiconductor, electrochemistry, and many other applications. The
MultiMode 8 and Dimension Icon
systems are the latest generation of the
world's most widely selected AFMs,
offering true atomic resolution for materials research in air or liquids. The BioScopeTM CatalystTM features the most

complete integration available between

AFMs and high-end inverted and confocal microscopes, and has been specifically engineered to image samples
under biologically relevant conditions.

DIMENSION Icon

The N8 range of instruments provides

a complete set of solutions for atomic
force and scanning probe microscopy
(SPM). All systems are based on the
unique NANOS SPM head, which uses
an interferometric detection principle,
enabling optically navigated AFM.

New N8 NEOS,
AFM and optical
microscope

Automated AFM / AFP Systems

Automated atomic force microscopy and
atomic force profiling (AFP) support routine analysis in many different industrial
applications, like in-line semiconductor,
data storage and MEMS. The systems
provide the highest level of measurement performance for a variety of automated and semi-automated metrology
applications, performing Atomic Force
Profilometry, Critical Dimension AFM
scanning, TappingMode for roughness
metrology, and deep trench AFM scan
modes.

110

InSight 3DAFM

Stylus and Optical Metrology

Optical Interferometric Profilers

White light interferometric (WLI) optical profilers from Bruker are optimized
to address a wide range of advanced
production QA/QC and R&D precision
machining and manufacturing applications within the high-brightness LED,
solar, ophthalmic, semiconductor,
medical device and academic research
markets. Based on ten generations
of proprietary technology advances,
Bruker's WLI profilers feature patented,
higher brightness dual-LED illumination
that, when combined with the systems'
superior vertical resolution, provide the
high-sensitivity and stability necessary
for precision, non-contact 3D surface
metrology in applications and environments that are challenging for other
metrology systems.

CONTOUR
GT-K1

NPFLEX

Stylus Profilers

Dektak 150

Bruker's stylus profilers are the culmination of four decades of proprietary stylus
profiler technology. These surface profilers provide repeatable, accurate measurements on varied surfaces, from traditional
2D roughness surface characterization and
step height measurements to advanced 3D
mapping and film stress analyses.

111

Trademarks
Amix
trademark of Bruker
Ascend
trademark of Bruker
Assure
trademark of Bruker
Avance
trademark of Bruker
B-ACS
trademark of Bruker
BGA-S
trademark of Bruker
BioSpec
reg. trademark of Bruker

ClinScan
reg. trademark of Bruker
CMC
trademark of Bruker
CryoPlatform
trademark of Bruker
CryoProbe
trademark of Bruker
DICE
trademark of Bruker
ELEXSYS
trademark of Bruker
EMXmicro
trademark of Bruker
EMXplus
trademark of Bruker
e-scan
trademark of Bruker
HyperQuant
trademark of Bruker
HyperSense
trademark of Bruker
Icon NMR
trademark of Bruker
IntraGate
trademark of Bruker
JuiceScreener trademark of Bruker
LINUX
reg. trademark

of Linus Torvalds
Metabolic Profiler trademark of Bruker
OS X
reg. trademark of MacIntosh
ParaVision
reg. trademark of Bruker
PatternJet
trademark of Bruker
PharmaScan
reg. trademark of Bruker
SampleCase
trademark of Bruker
SampleJet
trademark of Bruker
SampleTrack
trademark of Bruker
SampleXpress
trademark of Bruker
SFG Profiling
trademark of Bruker
SmartProbe
trademark of Bruker
SpecJet
trademark of Bruker
SuperX-FT
trademark of Bruker
Syngo
reg. trademark of Siemens
TopSpin
trademark of Bruker
UltraShield
trademark of Bruker
UltraStabelized trademark of Bruker
USR
trademark of Bruker
WINDOWS NT
reg. trademark of Microsoft

WINDOWS 2000 reg. trademark of Microsoft

Xenon
trademark of Bruker

112

amaZon ETD
trademark of Bruker Daltonik
autoflex speed
trademark of Bruker Daltonik
BigAnchorChip trademark of Bruker Daltonik
BioTools
trademark of Bruker Daltonik
Biotyper
trademark of Bruker Daltonik
Compass
trademark of Bruker Daltonik
Compass
OpenAccess
trademark of Bruker Daltonik
GenoTools
trademark of Bruker Daltonik
LIFT
trademark of Bruker Daltonik
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NMR Frequencies vs. Bruker Field Strengths

sorted by increasing atomic number

IR Spectroscopy

54

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55

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129

(%)
1 H
1/2
99.9885
2 H
1 0.0115
3 H
1/2

3 He
1/2 1.34E-04
6 Li
1
7.59
7 Li
3/2
92.41
9 Be
3/2 100.0
10 B
3
19.9
11 B
3/2
80.1
13 C
1/2
1.07
14 N
1
99.636
15 N
1/2
0.364
17 O
5/2
0.038
19 F
1/2 100.0
21 Ne
3/2
0.27
23 Na
3/2 100.0
25 Mg
5/2
10.00
27 Al
5/2 100.0
29 Si
1/2
4.685
31 P
1/2 100.0
33 S
3/2
0.75
35 Cl
3/2
75.76
37 Cl
3/2
24.24
39 K
3/2
93.258
41 K
3/2
6.730
43 Ca
7/2
0.135
45 Sc
7/2 100.0
47 Ti
5/2
7.44
49 Ti
7/2
5.41
50 V
6
0.250
51 V
7/2
99.750
53 Cr
3/2
9.501
55 Mn
5/2 100.0
57 Fe
1/2
2.119
59 Co
7/2 100.0
61 Ni
3/2 1.1399
63 Cu
3/2
69.15
65 Cu
3/2
30.85
67 Zn
5/2
4.102
69 Ga
3/2
60.108
71 Ga
3/2
39.892

Isotope
Spin Nat.

Abund.

Natural

rel. 13C

5.87E+03
6.52E03
3.48E03
3.79E+00
1.59E+03
8.15E+01
2.32E+01
7.77E+02
1.00E+00
5.90E+00
2.23E02
6.50E02
4.89E+03
3.91E02
5.45E+02
1.58E+00
1.22E+03
2.16E+00
3.91E+02
1.00E01
2.10E+01
3.88E+00
2.79E+00
3.34E02
5.10E02
1.78E+03
9.18E01
1.20E+00
8.18E01
2.25E+03
5.07E01
1.05E+03
4.25E03
1.64E+03
2.40E01
3.82E+02
2.08E+02
6.92E01
2.46E+02
3.35E+02

17.6185 18.7929 19.9673 21.1416 22.3160 23.4904
750.130 800.130 850.130 900.130 950.130 1000.130
115.150 122.825 130.500 138.175 145.851 153.526
800.118 853.450 906.782 960.114 1013.446 1066.778
571.441 609.531 647.620 685.710 723.799 761.889
110.390 117.748 125.106 132.464 139.822 147.180
291.529 310.961 330.393 349.825 369.257 388.688
105.407 112.433 119.459 126.485 133.510 140.536
80.591 85.963 91.335 96.707 102.079 107.451
240.672 256.714 272.755 288.797 304.839 320.881
188.620 201.193 213.765 226.338 238.910 251.483
54.207 57.820 61.433 65.046 68.659 72.273
76.039 81.107 86.176 91.244 96.312 101.381
101.691 108.469 115.248 122.026 128.804 135.582
705.827 752.874 799.921 846.968 894.015 941.062
59.217 63.165 67.112 71.059 75.006 78.953
198.424 211.650 224.876 238.101 251.327 264.553
45.920 48.981 52.042 55.103 58.163 61.224
195.460 208.489 221.517 234.546 247.574 260.602
149.030 158.963 168.897 178.831 188.764 198.698
303.659 323.900 344.140 364.380 384.621 404.861
57.580 61.418 65.256 69.094 72.932 76.770
73.497 78.396 83.295 88.194 93.093 97.992
61.179 65.256 69.334 73.412 77.490 81.568
35.004 37.337 39.670 42.003 44.337 46.670
19.213 20.494 21.774 23.055 24.336 25.616
50.484 53.849 57.214 60.579 63.944 67.309
182.220 194.366 206.511 218.657 230.803 242.949
42.289 45.108 47.926 50.745 53.564 56.383
42.300 45.120 47.939 50.759 53.578 56.398
74.790 79.775 84.761 89.746 94.731 99.716
197.306 210.458 223.609 236.761 249.912 263.064
42.401 45.227 48.054 50.880 53.706 56.532
185.951 198.346 210.741 223.135 235.530 247.924
24.288 25.906 27.525 29.144 30.763 32.382
177.984 189.847 201.711 213.575 225.438 237.302
67.032 71.500 75.968 80.436 84.904 89.372
198.901 212.158 225.416 238.674 251.931 265.189
213.065 227.266 241.468 255.670 269.872 284.074
46.934 50.063 53.191 56.319 59.448 62.576
180.041 192.042 204.043 216.043 228.044 240.045
228.765 244.013 259.262 274.510 289.758 305.007

Larmor Frequencies (MHz) vs. Bruker Field Strengths (Tesla)

Freq. to 3 decimals are experimental for IUPAC Standards; freq. to 2 dec. are calculated from magn. moments

Molar
7.04925 9.39798 11.7467 14.0954 16.4442
rel. 1H
1.00E+00 300.130 400.130 500.130 600.130 700.130
9.65E03 46.072 61.422 76.773 92.124 107.474
1.21E+00 320.131 426.795 533.459 640.123 746.786
4.42E01 228.636 304.815 380.994 457.173 533.352
8.50E03 44.167 58.883 73.600 88.316 103.032
2.94E01 116.642 155.506 194.370 233.233 272.097
1.39E02 42.174 56.226 70.277 84.329 98.381
1.99E02 32.245 42.989 53.732 64.476 75.220
1.65E01 96.294 128.378 160.462 192.546 224.630
1.59E02 75.468 100.613 125.758 150.903 176.048
1.01E03 21.688 28.915 36.141 43.367 50.594
1.04E03 30.423 40.560 50.697 60.834 70.971
2.91E02 40.687 54.243 67.800 81.356 94.913
8.32E01 282.404 376.498 470.592 564.686 658.780
2.46E03 23.693 31.587 39.482 47.376 55.270
9.27E02 79.390 105.842 132.294 158.746 185.198
2.68E03 18.373 24.494 30.616 36.738 42.859
2.07E01 78.204 104.261 130.318 156.375 182.432
7.86E03 59.627 79.495 99.362 119.229 139.096
6.65E02 121.495 161.976 202.457 242.938 283.419
2.27E03 23.038 30.714 38.390 46.066 53.742
4.72E03 29.406 39.204 49.002 58.800 68.598
2.72E03 24.478 32.634 40.789 48.945 57.101
5.10E04 14.005 18.672 23.338 28.004 32.671
8.44E05
7.687 10.249 12.810 15.371 17.932
6.43E03 20.199 26.929 33.659 40.389 47.119
3.02E01 72.907 97.199 121.490 145.782 170.074
2.10E03 16.920 22.557 28.195 33.833 39.470
3.78E03 16.924 22.563 28.203 33.842 39.481
5.57E02 29.924 39.894 49.865 59.835 69.805
3.84E01 78.943 105.246 131.549 157.852 184.155
9.08E04 16.965 22.617 28.270 33.922 39.575
1.79E01 74.400 99.189 123.978 148.768 173.557
3.42E05
9.718 12.955 16.193 19.431 22.669
2.78E01 71.212 94.939 118.666 142.393 166.120
3.59E03 26.820 35.756 44.692 53.628 62.564
9.39E02 79.581 106.096 132.612 159.127 185.643
1.15E01 85.248 113.652 142.055 170.459 198.863
2.87E03 18.779 25.035 31.292 37.549 43.806
6.97E02 72.035 96.037 120.038 144.039 168.041
1.43E01 91.530 122.026 152.523 183.020 213.517

Receptivity

NMR Frequency Tables

NMR Frequencies vs. Bruker Field Strengths sorted by increasing atomic number


73 Ge
9/2
75 As
3/2
77 Se
1/2
79 Br
3/2
81 Br
3/2
83 Kr
9/2
85 Rb
5/2
87 Rb
3/2
87 Sr
9/2
89 Y
1/2
91 Zr
5/2
93 Nb
9/2
95 Mo
5/2
97 Mo
5/2
99 Tc
9/2
99 Ru
5/2
101 Ru
5/2
103 Rh
1/2
105 Pd
5/2
107 Ag
1/2
109 Ag
1/2
111 Cd
1/2
113 Cd
1/2
113 In
9/2
115 In
9/2
115 Sn
1/2
117 Sn
1/2
119 Sn
1/2
121 Sb
5/2
123 Sb
7/2
123 Te
1/2
125 Te
1/2
127 I
5/2
129 Xe
1/2
131 Xe
3/2
133 Cs
7/2
135 Ba
3/2
137 Ba
3/2
138 La
5
139 La
7/2
141 Pr
5/2

(%)
7.76
100.0
7.63
50.69
49.31
11.500
72.17
27.83
7.00
100.0
11.22
100.0
15.90
9.56

12.76
17.06
100.0
22.33
51.839
48.161
12.80
12.22
4.29
95.71
0.34
7.68
8.59
57.21
42.79
0.89
7.07
100.0
26.4006
21.2324
100.0
6.592
11.232
0.090
99.910
100.0

Isotope
Spin Nat.

Abund.

Natural


rel. 13C
6.44E01
1.49E+02
3.15E+00
2.37E+02
2.88E+02
1.28E+00
4.50E+01
2.90E+02
1.12E+00
7.00E01
6.26E+00
2.87E+03
3.06E+00
1.96E+00
8.46E01
1.58E+00
1.86E01
1.49E+00
2.05E01
2.90E01
7.27E+00
7.94E+00
8.85E+01
1.99E+03
7.11E01
2.08E+01
2.66E+01
5.48E+02
1.17E+02
9.61E01
1.34E+01
5.60E+02
3.35E+01
3.51E+00
2.84E+02
1.94E+00
4.62E+00
4.97E01
3.56E+02
1.97E+03

9.39798
13.958
68.513
76.311
100.248
108.061
15.395
38.632
130.924
17.341
19.607
37.197
97.936
26.076
26.623
90.063
18.427
20.652
12.750
18.310
16.197
18.620
84.890
88.802
87.491
87.679
130.918
142.575
149.211
95.753
51.854
104.713
126.240
80.056
111.277
32.986
52.482
39.751
44.466
52.794
56.521
122.51

11.7467
17.446
85.635
95.382
125.302
135.068
19.243
48.287
163.645
21.675
24.507
46.494
122.413
32.593
33.277
112.571
23.032
25.814
15.936
22.886
20.244
23.274
106.105
110.995
109.357
109.592
163.636
178.208
186.502
119.684
64.813
130.883
157.790
100.063
139.087
41.230
65.598
49.685
55.579
65.989
70.647
153.12

14.0954
20.934
102.758
114.454
150.356
162.074
23.091
57.942
196.365
26.009
29.408
55.790
146.889
39.110
39.931
135.079
27.637
30.975
19.123
27.463
24.292
27.927
127.320
133.188
131.223
131.504
196.355
213.840
223.792
143.615
77.772
157.052
189.340
120.071
166.897
49.474
78.714
59.620
66.692
79.183
84.772
183.74

16.4442
24.423
119.881
133.525
175.410
189.081
26.938
67.597
229.086
30.342
34.308
65.086
171.365
45.627
46.585
157.588
32.242
36.136
22.309
32.039
28.340
32.581
148.536
155.381
153.089
153.417
229.074
249.472
261.083
167.545
90.731
183.222
220.889
140.078
194.707
57.718
91.830
69.554
77.805
92.377
98.898
214.36

17.6185
26.167
128.442
143.061
187.937
202.584
28.862
72.425
245.446
32.509
36.758
69.734
183.603
48.885
49.911
168.842
34.545
38.717
23.902
34.327
30.364
34.908
159.144
166.478
164.022
164.373
245.433
267.288
279.728
179.510
97.211
196.307
236.664
150.082
208.613
61.840
98.388
74.521
83.361
98.974
105.961
229.67

18.7929
27.911
137.003
152.597
200.464
216.087
30.786
77.252
261.806
34.676
39.208
74.382
195.841
52.144
53.238
180.096
36.847
41.298
25.496
36.615
32.388
37.234
169.751
177.574
174.954
175.330
261.793
285.104
298.374
191.476
103.691
209.392
252.439
160.086
222.518
65.962
104.946
79.489
88.918
105.572
113.023
244.97

19.9673
29.655
145.564
162.133
212.991
229.591
32.710
82.080
278.166
36.843
41.658
79.031
208.079
55.402
56.565
191.350
39.150
43.878
27.089
38.903
34.412
39.561
180.359
188.671
185.887
186.286
278.152
302.921
317.019
203.441
110.170
222.477
268.214
170.090
236.423
70.084
111.504
84.456
94.474
112.169
120.086
260.28

21.1416
31.399
154.126
171.668
225.518
243.094
34.633
86.907
294.527
39.010
44.108
83.679
220.317
58.661
59.892
202.604
41.452
46.459
28.682
41.191
36.436
41.888
190.967
199.767
196.820
197.242
294.511
320.737
335.664
215.406
116.650
235.562
283.989
180.093
250.328
74.206
118.062
89.423
100.031
118.766
127.149
275.59

22.3160 23.4904
33.144 34.888
162.687 171.248
181.204 190.740
238.045 250.572
256.597 270.100
36.557 38.481
91.735 96.562
310.887 327.247
41.177 43.344
46.558 49.008
88.327 92.975
232.555 244.794
61.919 65.178
63.219 66.546
213.858 225.113
43.755 46.057
49.040 51.620
30.275 31.869
43.479 45.767
38.460 40.483
44.215 46.541
201.575 212.182
210.864 221.961
207.753 218.686
208.198 219.155
310.871 327.230
338.553 356.369
354.309 372.955
227.372 239.337
123.129 129.609
248.647 261.731
299.764 315.539
190.097 200.101
264.233 278.138
78.328 82.450
124.620 131.178
94.390 99.357
105.587 111.144
125.363 131.960
134.212 141.275
290.90 306.21

Larmor Frequencies (MHz) vs. Bruker Field Strengths (Tesla)

Freq. to 3 decimals are experimental for IUPAC Standards; freq. to 2 dec. are calculated from magn. moments

Molar
7.04925
rel. 1H
1.41E03 10.469
2.54E02 51.390
7.03E03 57.239
7.94E02 75.195
9.95E02 81.055
1.90E03 11.548
1.06E02 28.977
1.77E01 98.204
2.72E03 13.007
1.19E04 14.707
9.49E03 27.901
4.88E01 73.460
3.27E03 19.559
3.49E03 19.970
3.82E01 67.554
1.13E03 13.821
1.57E03 15.491
3.17E05
9.563
1.13E03 13.734
6.74E05 12.149
1.02E04 13.967
9.66E03 63.674
1.11E02 66.608
3.51E01 65.626
3.53E01 65.766
3.56E02 98.199
4.60E02 106.943
5.27E02 111.920
1.63E01 71.823
4.66E02 38.894
1.84E02 78.543
3.22E02 94.690
9.54E02 60.048
2.16E02 83.467
2.82E03 24.742
4.84E02 39.365
5.01E03 29.816
7.00E03 33.353
9.40E02 39.600
6.06E02 42.395
3.35E01 91.89

Receptivity

NMR Frequency Tables

NMR Frequencies vs. Bruker Field Strengths sorted by increasing atomic number

143
145
147
149
151
153
155
157
159
161
163
165
167
169
171
173
175
176
177
179
181
183
185
187
187
189
191
193
195
197
199
201
203
205
207
209
209
231
235

Nd
Nd
Sm
Sm
Eu
Eu
Gd
Gd
Tb
Dy
Dy
Ho
Er
Tm
Yb
Yb
Lu
Lu
Hf
Hf
Ta
W
Re
Re
Os
Os
Ir
Ir
Pt
Au
Hg
Hg
Tl
Tl
Pb
Bi
Po
Pa
U

(%)

7/2
12.2
7/2
8.3
7/2
14.99
7/2
13.82
5/2
47.81
5/2
52.19
3/2
14.80
3/2
15.65
3/2 100.0
5/2
18.889
5/2
24.896
7/2 100.0
7/2
22.869
1/2 100.0
1/2
14.28
5/2
16.13
7/2
97.41
7
2.59
7/2
18.60
9/2
13.62
7/2
99.988
1/2
14.31
5/2
37.40
5/2
62.60
1/2
1.96
3/2
16.15
3/2
37.3
3/2
62.7
1/2
33.832
3/2 100.0
1/2
16.87
3/2
13.18
1/2
29.52
1/2
70.48
1/2
22.1
9/2 100.0
1/2

3/2 100.0
7/2 0.7204

Isotope
Spin Nat.

Abund.

Natural

rel. 13C

2.43E+00
3.87E01
1.34E+00
6.92E01
5.04E+02
4.73E+01
1.26E01
3.00E01
4.08E+02
5.26E01
1.91E+00
1.16E+03
6.77E01
3.32E+00
4.63E+00
1.28E+00
1.79E+02
6.05E+00
1.53E+00
4.38E01
2.20E+02
6.31E02
3.05E+02
5.26E+02
1.43E03
2.32E+00
6.38E02
1.37E01
2.07E+01
1.62E01
5.89E+00
1.16E+00
3.40E+02
8.36E+02
1.18E+01
8.48E+02
4.06E+02
6.53E03

27.25
16.78
20.84
17.18
124.34
54.88
15.35
20.13
120.22
17.19
24.10
105.71
14.42
41.37
87.519
24.35
57.11
40.53
20.30
12.75
59.964
20.837
112.652
113.788
11.415
38.837
9.00
9.77
107.512
8.84
89.577
33.067
285.690
288.494
104.630
80.367
121.77
119.98
9.209

32.69
20.14
25.01
20.62
149.20
65.86
18.42
24.16
144.26
20.63
28.92
126.84
17.31
49.64
105.019
29.22
68.53
48.64
24.36
15.30
71.953
25.004
135.177
136.539
13.697
46.602
10.79
11.73
129.009
10.61
107.488
39.678
342.813
346.178
125.551
96.437
146.12
143.97
11.051

38.14
23.49
29.18
24.06
174.06
76.83
21.49
28.19
168.29
24.07
33.74
147.98
20.19
57.91
122.518
34.09
79.94
56.74
28.42
17.85
83.943
29.170
157.701
159.291
15.979
54.368
12.59
13.68
150.505
12.38
125.399
46.290
399.937
403.862
146.471
112.506
170.47
167.96
12.892

11.7467 14.0954 16.4442

40.86
25.17
31.26
25.77
186.49
82.32
23.03
30.20
180.31
25.78
36.15
158.54
21.63
62.04
131.268
36.52
85.65
60.80
30.45
19.13
89.938
31.253
168.964
170.667
17.120
58.251
13.49
14.66
161.254
13.26
134.354
49.595
428.498
432.704
156.932
120.541
182.64
179.96
13.813

43.59
26.85
33.35
27.49
198.92
87.80
24.56
32.21
192.33
27.50
38.56
169.11
23.08
66.18
140.017
38.96
91.36
64.85
32.48
20.40
95.932
33.337
180.226
182.042
18.262
62.133
14.39
15.63
172.002
14.15
143.310
52.901
457.060
461.546
167.392
128.575
194.81
191.95
14.734

46.31
28.53
35.43
29.21
211.35
93.29
26.10
34.22
204.35
29.22
40.97
179.68
24.52
70.32
148.767
41.39
97.07
68.90
34.51
21.68
101.927
35.420
191.488
193.418
19.403
66.016
15.29
16.61
182.751
15.03
152.265
56.207
485.621
490.388
177.852
136.610
206.99
203.94
15.654

49.04
30.20
37.52
30.93
223.78
98.78
27.63
36.24
216.37
30.94
43.38
190.25
25.96
74.45
157.517
43.83
102.78
72.95
36.53
22.95
107.922
37.503
202.751
204.794
20.544
69.899
16.19
17.59
193.499
15.92
161.221
59.513
514.183
519.230
188.313
144.644
219.16
215.94
16.575

51.76
31.88
39.60
32.64
236.22
104.26
29.17
38.25
228.39
32.66
45.79
200.82
27.40
78.59
166.266
46.26
108.49
77.01
38.56
24.23
113.917
39.586
214.013
216.170
21.685
73.781
17.09
18.56
204.247
16.80
170.176
62.819
542.745
548.071
198.773
152.679
231.34
227.93
17.496

54.48
33.56
41.68
34.36
248.65
109.75
30.70
40.26
240.41
34.38
48.20
211.38
28.85
82.72
175.016
48.69
114.20
81.06
40.59
25.50
119.912
41.669
225.275
227.546
22.826
77.664
17.99
19.54
214.996
17.69
179.132
66.124
571.306
576.913
209.233
160.714
243.51
239.93
18.416

17.6185 18.7929 19.9673 21.1416 22.3160 23.4904

Larmor Frequencies (MHz) vs. Bruker Field Strengths (Tesla)

Freq. to 3 decimals are experimental for IUPAC Standards; freq. to 2 dec. are calculated from magn. moments

Molar
7.04925 9.39798
rel. 1H
3.39E03 16.35 21.80
7.93E04 10.07 13.43
1.52E03 12.51 16.68
8.52E04 10.31 13.75
1.79E01 74.62 99.48
1.54E02 32.94 43.91
1.45E04
9.21 12.28
3.26E04 12.08 16.11
6.94E02 72.14 96.18
4.74E04 10.32 13.75
1.31E03 14.46 19.28
1.98E01 63.43 84.57
5.04E04
8.66 11.54
5.66E04 24.82 33.10
5.52E03 52.521 70.020
1.35E03 14.61 19.48
3.13E02 34.27 45.69
3.98E02 24.33 32.43
1.40E03 12.18 16.24
5.47E04
7.65 10.20
3.74E02 35.984 47.974
7.50E05 12.505 16.671
1.39E01 67.603 90.128
1.43E01 68.284 91.036
1.24E05
6.850
9.132
2.44E03 23.306 31.072
2.91E05
5.40
7.20
3.73E05
5.86
7.82
1.04E02 64.518 86.015
2.76E05
5.31
7.08
5.94E03 53.756 71.667
1.49E03 19.843 26.455
1.96E01 171.444 228.567
2.02E01 173.127 230.810
9.06E03 62.789 83.710
1.44E01 48.229 64.298
1.44E02 73.08 97.42
6.90E02 72.00 95.99
1.54E04
5.527
7.368

Receptivity

NMR Frequency Tables

NMR Frequencies vs. Bruker Field Strengths sorted by increasing atomic number

3
1
19
3
205
203
31
7
119
117
87
115
11
125
141
71
65
129
81
63
23
51
123
27
13
79
151
55
93
209
45
159
69
231
121
59
187
185
99
113
115

H
H
F
He
Tl
Tl
P
Li
Sn
Sn
Rb
Sn
B
Te
Pr
Ga
Cu
Xe
Br
Cu
Na
V
Te
Al
C
Br
Eu
Mn
Nb
Po
Sc
Tb
Ga
Pa
Sb
Co
Re
Re
Tc
Cd
In

1/2
1/2
1/2
1/2
1/2
1/2
1/2
3/2
1/2
1/2
3/2
1/2
3/2
1/2
5/2
3/2
3/2
1/2
3/2
3/2
3/2
7/2
1/2
5/2
1/2
3/2
5/2
5/2
9/2
1/2
7/2
3/2
3/2
3/2
5/2
7/2
5/2
5/2
9/2
1/2
9/2

99.9885
100.0
1.34E04
70.48
29.52
100.0
92.41
8.59
7.68
27.83
0.34
80.1
7.07
100.0
39.892
30.85
26.4006
49.31
69.15
100.0
99.750
0.89
100.0
1.07
50.69
47.81
100.0
100.0

100.0
100.0
60.108
100.0
57.21
100.0
62.60
37.40

12.22
95.71

(%)

Isotope
Spin Nat.

Abund.

5.87E+03
4.89E+03
3.48E03
8.36E+02
3.40E+02
3.91E+02
1.59E+03
2.66E+01
2.08E+01
2.90E+02
7.11E01
7.77E+02
1.34E+01
1.97E+03
3.35E+02
2.08E+02
3.35E+01
2.88E+02
3.82E+02
5.45E+02
2.25E+03
9.61E01
1.22E+03
1.00E+00
2.37E+02
5.04E+02
1.05E+03
2.87E+03

1.78E+03
4.08E+02
2.46E+02
4.06E+02
5.48E+02
1.64E+03
5.26E+02
3.05E+02

7.94E+00
1.99E+03

Natural
rel. 13C

800.118
750.130
705.827
571.441
432.704
428.498
303.659
291.529
279.728
267.288
245.446
245.433
240.672
236.664
229.67
228.765
213.065
208.613
202.584
198.901
198.424
197.306
196.307
195.460
188.620
187.937
186.49
185.951
183.603
182.64
182.220
180.31
180.041
179.96
179.510
177.984
170.667
168.964
168.842
166.478
164.373

853.450
800.130
752.874
609.531
461.546
457.060
323.900
310.961
298.374
285.104
261.806
261.793
256.714
252.439
244.97
244.013
227.266
222.518
216.087
212.158
211.650
210.458
209.392
208.489
201.193
200.464
198.92
198.346
195.841
194.81
194.366
192.33
192.042
191.95
191.476
189.847
182.042
180.226
180.096
177.574
175.330

906.782
850.130
799.921
647.620
490.388
485.621
344.140
330.393
317.019
302.921
278.166
278.152
272.755
268.214
260.28
259.262
241.468
236.423
229.591
225.416
224.876
223.609
222.477
221.517
213.765
212.991
211.35
210.741
208.079
206.99
206.511
204.35
204.043
203.94
203.441
201.711
193.418
191.488
191.350
188.671
186.286

960.114 1013.446 1066.778

900.130 950.130 1000.130
846.968 894.015 941.062
685.710 723.799 761.889
519.230 548.071 576.913
514.183 542.745 571.306
364.380 384.621 404.861
349.825 369.257 388.688
335.664 354.309 372.955
320.737 338.553 356.369
294.527 310.887 327.247
294.511 310.871 327.230
288.797 304.839 320.881
283.989 299.764 315.539
275.59 290.90 306.21
274.510 289.758 305.007
255.670 269.872 284.074
250.328 264.233 278.138
243.094 256.597 270.100
238.674 251.931 265.189
238.101 251.327 264.553
236.761 249.912 263.064
235.562 248.647 261.731
234.546 247.574 260.602
226.338 238.910 251.483
225.518 238.045 250.572
223.78 236.22 248.65
223.135 235.530 247.924
220.317 232.555 244.794
219.16 231.34 243.51
218.657 230.803 242.949
216.37 228.39 240.41
216.043 228.044 240.045
215.94 227.93 239.93
215.406 227.372 239.337
213.575 225.438 237.302
204.794 216.170 227.546
202.751 214.013 225.275
202.604 213.858 225.113
199.767 210.864 221.961
197.242 208.198 219.155

17.6185 18.7929 19.9673 21.1416 22.3160 23.4904

Larmor Frequencies (MHz) vs. Bruker Field Strengths (Tesla)

Freq. to 3 decimals are experimental for IUPAC Standards; freq. to 2 dec. are calculated from magn. moments

Molar
7.04925 9.39798 11.7467 14.0954 16.4442
rel. 1H
1.21E+00 320.131 426.795 533.459 640.123 746.786
1.00E+00 300.130 400.130 500.130 600.130 700.130
8.32E01 282.404 376.498 470.592 564.686 658.780
4.42E01 228.636 304.815 380.994 457.173 533.352
2.02E01 173.127 230.810 288.494 346.178 403.862
1.96E01 171.444 228.567 285.690 342.813 399.937
6.65E02 121.495 161.976 202.457 242.938 283.419
2.94E01 116.642 155.506 194.370 233.233 272.097
5.27E02 111.920 149.211 186.502 223.792 261.083
4.60E02 106.943 142.575 178.208 213.840 249.472
1.77E01 98.204 130.924 163.645 196.365 229.086
3.56E02 98.199 130.918 163.636 196.355 229.074
1.65E01 96.294 128.378 160.462 192.546 224.630
3.22E02 94.690 126.240 157.790 189.340 220.889
3.35E01 91.89 122.51 153.12 183.74 214.36
1.43E01 91.530 122.026 152.523 183.020 213.517
1.15E01 85.248 113.652 142.055 170.459 198.863
2.16E02 83.467 111.277 139.087 166.897 194.707
9.95E02 81.055 108.061 135.068 162.074 189.081
9.39E02 79.581 106.096 132.612 159.127 185.643
9.27E02 79.390 105.842 132.294 158.746 185.198
3.84E01 78.943 105.246 131.549 157.852 184.155
1.84E02 78.543 104.713 130.883 157.052 183.222
2.07E01 78.204 104.261 130.318 156.375 182.432
1.59E02 75.468 100.613 125.758 150.903 176.048
7.94E02 75.195 100.248 125.302 150.356 175.410
1.79E01 74.62
99.48 124.34 149.20 174.06
1.79E01 74.400 99.189 123.978 148.768 173.557
4.88E01 73.460 97.936 122.413 146.889 171.365
1.44E02 73.08
97.42 121.77 146.12 170.47
3.02E01 72.907 97.199 121.490 145.782 170.074
6.94E02 72.14
96.18 120.22 144.26 168.29
6.97E02 72.035 96.037 120.038 144.039 168.041
6.90E02 72.00
95.99 119.98 143.97 167.96
1.63E01 71.823 95.753 119.684 143.615 167.545
2.78E01 71.212 94.939 118.666 142.393 166.120
1.43E01 68.284 91.036 113.788 136.539 159.291
1.39E01 67.603 90.128 112.652 135.177 157.701
3.82E01 67.554 90.063 112.571 135.079 157.588
1.11E02 66.608 88.802 110.995 133.188 155.381
3.53E01 65.766 87.679 109.592 131.504 153.417

Receptivity

NMR Frequency Tables

NMR Frequencies vs. Bruker Field Strengths sorted with decreasing Larmor frequency

113
195
111
165
207
127
29
77
199
171
75
209
2
6
139
9
17
138
133
123
181
175
137
153
10
15
50
135
35
85
91
61
169
131
37
176
21
189
33
14
43

In
Pt
Cd
Ho
Pb
I
Si
Se
Hg
Yb
As
Bi
H
Li
La
Be
O
La
Cs
Sb
Ta
Lu
Ba
Eu
B
N
V
Ba
Cl
Rb
Zr
Ni
Tm
Xe
Cl
Lu
Ne
Os
S
N
Ca

9/2
1/2
1/2
7/2
1/2
5/2
1/2
1/2
1/2
1/2
3/2
9/2
1
1
7/2
3/2
5/2
5
7/2
7/2
7/2
7/2
3/2
5/2
3
1/2
6
3/2
3/2
5/2
5/2
3/2
1/2
3/2
3/2
7
3/2
3/2
3/2
1
7/2

4.29
33.832
12.80
100.0
22.1
100.0
4.685
7.63
16.87
14.28
100.0
100.0
0.0115
7.59
99.910
100.0
0.038
0.090
100.0
42.79
99.988
97.41
11.232
52.19
19.9
0.364
0.250
6.592
75.76
72.17
11.22
1.1399
100.0
21.2324
24.24
2.59
0.27
16.15
0.75
99.636
0.135

(%)

Isotope
Spin Nat.

Abund.

Natural

rel. 13C

8.85E+01
2.07E+01
7.27E+00
1.16E+03
1.18E+01
5.60E+02
2.16E+00
3.15E+00
5.89E+00
4.63E+00
1.49E+02
8.48E+02
6.52E03
3.79E+00
3.56E+02
8.15E+01
6.50E02
4.97E01
2.84E+02
1.17E+02
2.20E+02
1.79E+02
4.62E+00
4.73E+01
2.32E+01
2.23E02
8.18E01
1.94E+00
2.10E+01
4.50E+01
6.26E+00
2.40E01
3.32E+00
3.51E+00
3.88E+00
6.05E+00
3.91E02
2.32E+00
1.00E01
5.90E+00
5.10E02

164.022
161.254
159.144
158.54
156.932
150.082
149.030
143.061
134.354
131.268
128.442
120.541
115.150
110.390
105.961
105.407
101.691
98.974
98.388
97.211
89.938
85.65
83.361
82.32
80.591
76.039
74.790
74.521
73.497
72.425
69.734
67.032
62.04
61.840
61.179
60.80
59.217
58.251
57.580
54.207
50.484

174.954
172.002
169.751
169.11
167.392
160.086
158.963
152.597
143.310
140.017
137.003
128.575
122.825
117.748
113.023
112.433
108.469
105.572
104.946
103.691
95.932
91.36
88.918
87.80
85.963
81.107
79.775
79.489
78.396
77.252
74.382
71.500
66.18
65.962
65.256
64.85
63.165
62.133
61.418
57.820
53.849

185.887
182.751
180.359
179.68
177.852
170.090
168.897
162.133
152.265
148.767
145.564
136.610
130.500
125.106
120.086
119.459
115.248
112.169
111.504
110.170
101.927
97.07
94.474
93.29
91.335
86.176
84.761
84.456
83.295
82.080
79.031
75.968
70.32
70.084
69.334
68.90
67.112
66.016
65.256
61.433
57.214

196.820
193.499
190.967
190.25
188.313
180.093
178.831
171.668
161.221
157.517
154.126
144.644
138.175
132.464
127.149
126.485
122.026
118.766
118.062
116.650
107.922
102.78
100.031
98.78
96.707
91.244
89.746
89.423
88.194
86.907
83.679
80.436
74.45
74.206
73.412
72.95
71.059
69.899
69.094
65.046
60.579

207.753
204.247
201.575
200.82
198.773
190.097
188.764
181.204
170.176
166.266
162.687
152.679
145.851
139.822
134.212
133.510
128.804
125.363
124.620
123.129
113.917
108.49
105.587
104.26
102.079
96.312
94.731
94.390
93.093
91.735
88.327
84.904
78.59
78.328
77.490
77.01
75.006
73.781
72.932
68.659
63.944

218.686
214.996
212.182
211.38
209.233
200.101
198.698
190.740
179.132
175.016
171.248
160.714
153.526
147.180
141.275
140.536
135.582
131.960
131.178
129.609
119.912
114.20
111.144
109.75
107.451
101.381
99.716
99.357
97.992
96.562
92.975
89.372
82.72
82.450
81.568
81.06
78.953
77.664
76.770
72.273
67.309

17.6185 18.7929 19.9673 21.1416 22.3160 23.4904

Larmor Frequencies (MHz) vs. Bruker Field Strengths (Tesla)

Freq. to 3 decimals are experimental for IUPAC Standards; freq. to 2 dec. are calculated from magn. moments

Molar
7.04925 9.39798 11.7467 14.0954 16.4442
rel. 1H
3.51E01 65.626 87.491 109.357 131.223 153.089
1.04E02 64.518 86.015 107.512 129.009 150.505
9.66E03 63.674 84.890 106.105 127.320 148.536
1.98E01 63.43
84.57 105.71 126.84 147.98
9.06E03 62.789 83.710 104.630 125.551 146.471
9.54E02 60.048 80.056 100.063 120.071 140.078
7.86E03 59.627 79.495 99.362 119.229 139.096
7.03E03 57.239 76.311 95.382 114.454 133.525
5.94E03 53.756 71.667 89.577 107.488 125.399
5.52E03 52.521 70.020 87.519 105.019 122.518
2.54E02 51.390 68.513 85.635 102.758 119.881
1.44E01 48.229 64.298 80.367 96.437 112.506
9.65E03 46.072 61.422 76.773 92.124 107.474
8.50E03 44.167 58.883 73.600 88.316 103.032
6.06E02 42.395 56.521 70.647 84.772 98.898
1.39E02 42.174 56.226 70.277 84.329 98.381
2.91E02 40.687 54.243 67.800 81.356 94.913
9.40E02 39.600 52.794 65.989 79.183 92.377
4.84E02 39.365 52.482 65.598 78.714 91.830
4.66E02 38.894 51.854 64.813 77.772 90.731
3.74E02 35.984 47.974 59.964 71.953 83.943
3.13E02 34.27
45.69
57.11
68.53
79.94
7.00E03 33.353 44.466 55.579 66.692 77.805
1.54E02 32.94
43.91
54.88
65.86
76.83
1.99E02 32.245 42.989 53.732 64.476 75.220
1.04E03 30.423 40.560 50.697 60.834 70.971
5.57E02 29.924 39.894 49.865 59.835 69.805
5.01E03 29.816 39.751 49.685 59.620 69.554
4.72E03 29.406 39.204 49.002 58.800 68.598
1.06E02 28.977 38.632 48.287 57.942 67.597
9.49E03 27.901 37.197 46.494 55.790 65.086
3.59E03 26.820 35.756 44.692 53.628 62.564
5.66E04 24.82
33.10
41.37
49.64
57.91
2.82E03 24.742 32.986 41.230 49.474 57.718
2.72E03 24.478 32.634 40.789 48.945 57.101
3.98E02 24.33
32.43
40.53
48.64
56.74
2.46E03 23.693 31.587 39.482 47.376 55.270
2.44E03 23.306 31.072 38.837 46.602 54.368
2.27E03 23.038 30.714 38.390 46.066 53.742
1.01E03 21.688 28.915 36.141 43.367 50.594
6.43E03 20.199 26.929 33.659 40.389 47.119

Receptivity

NMR Frequency Tables

NMR Frequencies vs. Bruker Field Strengths sorted with decreasing Larmor frequency

97
201
95
67
25
53
49
47
143
101
89
173
163
39
109
99
105
87
147
183
177
107
157
83
73
161
149
145
57
103
155
167
41
179
187
193
235
191
197

Mo
Hg
Mo
Zn
Mg
Cr
Ti
Ti
Nd
Ru
Y
Yb
Dy
K
Ag
Ru
Pd
Sr
Sm
W
Hf
Ag
Gd
Kr
Ge
Dy
Sm
Nd
Fe
Rh
Gd
Er
K
Hf
Os
Ir
U
Ir
Au

5/2
3/2
5/2
5/2
5/2
3/2
7/2
5/2
7/2
5/2
1/2
5/2
5/2
3/2
1/2
5/2
5/2
9/2
7/2
1/2
7/2
1/2
3/2
9/2
9/2
5/2
7/2
7/2
1/2
1/2
3/2
7/2
3/2
9/2
1/2
3/2
7/2
3/2
3/2

9.56
13.18
15.90
4.102
10.00
9.501
5.41
7.44
12.2
17.06
100.0
16.13
24.896
93.258
48.161
12.76
22.33
7.00
14.99
14.31
18.60
51.839
15.65
11.500
7.76
18.889
13.82
8.3
2.119
100.0
14.80
22.869
6.730
13.62
1.96
62.7
0.7204
37.3
100.0

(%)

Isotope
Spin Nat.

Abund.

Natural


rel. 13C
1.96E+00
1.16E+00
3.06E+00
6.92E01
1.58E+00
5.07E01
1.20E+00
9.18E01
2.43E+00
1.58E+00
7.00E01
1.28E+00
1.91E+00
2.79E+00
2.90E01
8.46E01
1.49E+00
1.12E+00
1.34E+00
6.31E02
1.53E+00
2.05E01
3.00E01
1.28E+00
6.44E01
5.26E01
6.92E01
3.87E01
4.25E03
1.86E01
1.26E01
6.77E01
3.34E02
4.38E01
1.43E03
1.37E01
6.53E03
6.38E02
1.62E01

49.911
49.595
48.885
46.934
45.920
42.401
42.300
42.289
40.86
38.717
36.758
36.52
36.15
35.004
34.908
34.545
34.327
32.509
31.26
31.253
30.45
30.364
30.20
28.862
26.167
25.78
25.77
25.17
24.288
23.902
23.03
21.63
19.213
19.13
17.120
14.66
13.813
13.49
13.26

53.238
52.901
52.144
50.063
48.981
45.227
45.120
45.108
43.59
41.298
39.208
38.96
38.56
37.337
37.234
36.847
36.615
34.676
33.35
33.337
32.48
32.388
32.21
30.786
27.911
27.50
27.49
26.85
25.906
25.496
24.56
23.08
20.494
20.40
18.262
15.63
14.734
14.39
14.15

56.565
56.207
55.402
53.191
52.042
48.054
47.939
47.926
46.31
43.878
41.658
41.39
40.97
39.670
39.561
39.150
38.903
36.843
35.43
35.420
34.51
34.412
34.22
32.710
29.655
29.22
29.21
28.53
27.525
27.089
26.10
24.52
21.774
21.68
19.403
16.61
15.654
15.29
15.03

59.892
59.513
58.661
56.319
55.103
50.880
50.759
50.745
49.04
46.459
44.108
43.83
43.38
42.003
41.888
41.452
41.191
39.010
37.52
37.503
36.53
36.436
36.24
34.633
31.399
30.94
30.93
30.20
29.144
28.682
27.63
25.96
23.055
22.95
20.544
17.59
16.575
16.19
15.92

63.219
62.819
61.919
59.448
58.163
53.706
53.578
53.564
51.76
49.040
46.558
46.26
45.79
44.337
44.215
43.755
43.479
41.177
39.60
39.586
38.56
38.460
38.25
36.557
33.144
32.66
32.64
31.88
30.763
30.275
29.17
27.40
24.336
24.23
21.685
18.56
17.496
17.09
16.80

66.546
66.124
65.178
62.576
61.224
56.532
56.398
56.383
54.48
51.620
49.008
48.69
48.20
46.670
46.541
46.057
45.767
43.344
41.68
41.669
40.59
40.483
40.26
38.481
34.888
34.38
34.36
33.56
32.382
31.869
30.70
28.85
25.616
25.50
22.826
19.54
18.416
17.99
17.69

17.6185 18.7929 19.9673 21.1416 22.3160 23.4904

Larmor Frequencies (MHz) vs. Bruker Field Strengths (Tesla)

Freq. to 3 decimals are experimental for IUPAC Standards; freq. to 2 dec. are calculated from magn. moments

Molar
7.04925 9.39798 11.7467 14.0954 16.4442
rel. 1H
3.49E03 19.970 26.623 33.277 39.931 46.585
1.49E03 19.843 26.455 33.067 39.678 46.290
3.27E03 19.559 26.076 32.593 39.110 45.627
2.87E03 18.779 25.035 31.292 37.549 43.806
2.68E03 18.373 24.494 30.616 36.738 42.859
9.08E04 16.965 22.617 28.270 33.922 39.575
3.78E03 16.924 22.563 28.203 33.842 39.481
2.10E03 16.920 22.557 28.195 33.833 39.470
3.39E03 16.35
21.80
27.25
32.69
38.14
1.57E03 15.491 20.652 25.814 30.975 36.136
1.19E04 14.707 19.607 24.507 29.408 34.308
1.35E03 14.61
19.48
24.35
29.22
34.09
1.31E03 14.46
19.28
24.10
28.92
33.74
5.10E04 14.005 18.672 23.338 28.004 32.671
1.02E04 13.967 18.620 23.274 27.927 32.581
1.13E03 13.821 18.427 23.032 27.637 32.242
1.13E03 13.734 18.310 22.886 27.463 32.039
2.72E03 13.007 17.341 21.675 26.009 30.342
1.52E03 12.51
16.68
20.84
25.01
29.18
7.50E05 12.505 16.671 20.837 25.004 29.170
1.40E03 12.18
16.24
20.30
24.36
28.42
6.74E05 12.149 16.197 20.244 24.292 28.340
3.26E04 12.08
16.11
20.13
24.16
28.19
1.90E03 11.548 15.395 19.243 23.091 26.938
1.41E03 10.469 13.958 17.446 20.934 24.423
4.74E04 10.32
13.75
17.19
20.63
24.07
8.52E04 10.31
13.75
17.18
20.62
24.06
7.93E04 10.07
13.43
16.78
20.14
23.49
3.42E05
9.718 12.955 16.193 19.431 22.669
3.17E05
9.563 12.750 15.936 19.123 22.309
1.45E04
9.21
12.28
15.35
18.42
21.49
5.04E04
8.66
11.54
14.42
17.31
20.19
8.44E05
7.687 10.249 12.810 15.371 17.932
5.47E04
7.65
10.20
12.75
15.30
17.85
1.24E05
6.850
9.132 11.415 13.697 15.979
3.73E05
5.86
7.82
9.77
11.73
13.68
1.54E04
5.527
7.368
9.209 11.051 12.892
2.91E05
5.40
7.20
9.00
10.79
12.59
2.76E05
5.31
7.08
8.84
10.61
12.38

Receptivity

NMR Frequency Tables

NMR Frequencies vs. Bruker Field Strengths sorted with decreasing Larmor frequency

NMR Properties of Selected Isotopes

Z = proton number, A = mass number, Half-Life where appropriate in years (y), days (d),
hours (h), minutes (m); I = spin quantum number; NA = natural abundance (IUPAC 2003);
z = z-component of nuclear magnetic moment in units of the nuclear magneton (N);
Q = electric quadrupole moment in units of fm2 = 1030 m2 (1 fm2 = 0.01 barns);
- l.
calc. magnetogyric ratio = z/h Note: for z and Q the experimental uncertainty begins
with the last significant digit.

Isotope
Spin Nat. Abund.

(half-life)
2003

(TICE 2001)
Z
A Sym
Name
I
NA (%)
0 1 n
Neutron
1/2
1 1 H
Hydrogen
1/2 099.9885000
2 H (D)
Deuterium
1
00.011500
3 H (T)
Tritium (12.32 y)
1/2
2 3 He
Helium
1/2
00.000134
3 6 Li
Lithium
1
07.590000
7 Li
Lithium
3/2 092.4100000
4 9 Be
Beryllium
3/2 1000.000000
5
10 B
Boron
3
19.900000

11 B
Boron
3/2
80.100000
6
13 C
Carbon
1/2
1.07000

Rel. Nucl.
Quadrupole
Magn. Mom.
Moment
(measured)
Q [fm2 ]
z / N
-1.913042700
-2.792847340
-0.857438228
-0.286
-2.978962440
-2.127497720
-0.822047300
-0.0808
-3.256462500
-4.01
-1.177490000
-5.2888 s
-1.800644780
-8.4590 s
-2.688649000
-4.0590 s
-0.702412000

14
15

N
N

Nitrogen
Nitrogen

1
1/2

-0.403761000
-2.0440 s
-0.283188840

-1.933779800
-2.712618900

8
9
10
11
12
13
13
14
15

17
19
21
23
25
26
27
29
31

O
F
Ne
Na
Mg
Al
Al
Si
P

Oxygen
Fluorine
Neon
Sodium (Natrium)
Magnesium
Alumin(i)um (7.17E5 y)
Alumin(i)um
Silicon
Phosphorus

5/2
0.03800
1/2 1000000000.
3/2
0.27000
3/2 1000000.000
5/2
10.000000
5
5/2 1000000000.
1/2
4.68500
1/2 1000000000.

-1.893790000
-2.558 00
-2.626868000
-0.661797000
-10.15500 s
-2.217655600
-10.4000 s0
-0.855450000
-19.9400 s0
-2.804000000
-270000. s0
-3.641506900
-14.6600 s0
-0.555290000
-1.131600000

-3.628060000
-25.1623300000
-2.113081000
-7.080851600
-1.638840000
-2.686000000
-6.976278000
-5.319030000
-10.8394000000

16
17

18
19


20

21
22

23

24
25

26

27

28
29

30
31

32
33
34

33
35
37
39
39
40
41
41
43
45
47
49
50
51
53
53
55
57
59
59
60
61
63
65
67
69
71
73
75
77

S
Cl
Cl
Ar
K
K
K
Ca
Ca
Sc
Ti
Ti
V
V
Cr
Mn
Mn
Fe
Fe
Co
Co
Ni
Cu
Cu
Zn
Ga
Ga
Ge
As
Se

Sulfur
Chlorine
Chlorine
Argon (269 y)
Potassium (Kalium)
Potassium (1.248E9 y)
Potassium
Calcium (1.02E5 y)
Calcium
Scandium
Titanium
Titanium
Vanadium (1.4E17 y)
Vanadium
Chromium
Manganese (3.74E6 y)
Manganese
Iron, Ferrum
Iron (44.507 d)
Cobalt
Cobalt (1925.2 d)
Nickel
Copper, Cuprum
Copper, Cuprum
Zinc
Gallium
Gallium
Germanium
Arsenic
Selenium

3/2
0.75000
3/2
75.760000
3/2
24.240000
7/2
3/2
93.258000
4
0.01170
3/2
6.73000
7/2
7/2
0.13500
7/2 100000000.0
5/2
7.44000
7/2
5.41000
6
0.25000
7/2
99.750000
3/2
9.50100
7/2
5/2 10000000.00
1/2
2.11900
3/2
7/2 10000000.00
5
3/2
1.13990
3/2
69.150000
3/2
30.850000
5/2
4.10200
3/2
60.108000
3/2
39.892000
9/2
7.76000
3/2 100000000.0
1/2
7.63000

-0.643821000
-6.7800 s
-0.821874300
-8.1650 s
-0.684123600
-6.4350 s
-1.590000000
-0.391507300
-5.8500 s
-1.298100000
-7.3000 s
-0.214892740
-7.1100 s
-1.594781000
-6.700 s0
-1.317643000
-4.0800 s
-4.756487000
-22.000 s00
-0.788480000
-30.2000 s0
-24.7000 s0
-1.104170000
-3.345689000
-210000. s0
-5.148705700
-5.2000 s
-0.474540000
-15 0000.0
-5.024000000
-3.468717900
-33 0000 0
-0.090623000
-0.335800000
-4.627000000
-42 s0000.0
-3.799000000
-440000. s0
-0.750020000
-16.20000.0
-2.227346000
-22.0000 s0
-2.381600000
-20.40000 s
-0.875204900
-15.0000 s0
-2.016590000
-17.1000 s0
-2.562270000
-10.7000 s0
-0.879467700
-19.60000 s
-1.439470000
-31.4000 s0
-0.535074300

-2.055685000
-2.624199100
-2.184368800
-2.170000000
-1.250061200
-1.554286000
0-0.6861406200
-2.182306000
-1.803069000
-6.508800000
-1.510540000
-1.510950000
-2.670650000
-7.045513900
-1.515180000
0-6.8750000000
-6.645254530
0-0.8680627000
-1.072200000
-6.332000000
-3.639000000
-2.394770000
-7.111791000
-7.604300000
-1.676688500
-6.438860000
-8.181170000
-0.936030600
-4.596150000
-5.125388000

99.636000
0.36400

Magnetogyric
Ratio
(calc., free atom)
[107 rad s-1 T-1]
-18.3247183000
-26.7522208000
-4.106629190
-28.5349865000
-20.3789473000
-3.937127000
-10.3977040000
-3.759660000
-2.874679550
0-8.5847070000
-6.728286000

NMR Properties of Selected Isotopes

Theor. NMR freq. o calc. from and scaled to 1H = 100.0 MHz; Molar Receptivity RM(H)
relative to equal number of protons is proportional to 3 I (I+1); Receptivity at nat.
abundance RNA(C) relative to 13C; recommended Reference sample (IUPAC 2001);
experimental reson. freq. of ref. sample on the unified scale
(at B0 where TMS (1H) = 100.0 MHz).
Numbers containing E are in exponential format.

Theoretical
Molar
Receptivity
Reference Sample
Measured.

NMR Freq. Receptivity at Nat. Abund.
NMR Freq.
(rel. 13C)
(rel. 1H ref.)

(free atom) (rel. 1H)
A Sym
o [MHz]
RM(H)
RNA(C)
Reference
[MHz]
1 n
068.4979
3.21E01

1 H
100.0000
1.00E+00
5.87E+03
1% Me4Si in CDCl3
100.000000

2 D
015.3506
9.65E03
6.52E03
(CD3)4Si neat 15.350609
TMS-T1
106.663974

3 T
106.6640
1.21E+00
3 He
076.1767
4.42E01
3.48E03
He gas
076.178976
9.7 m LiCl in D2O
014.716086

6 Li
014.7170
8.50E03
3.79E+00
9.7 m LiCl in D2O
038.863797

7 Li
038.8667
2.94E01
1.59E+03
0.43 m BeSO4 in D2O
014.051813

9 Be
014.0536
1.39E02
8.15E+01
15% BF3.Et2O in CDCl3
010.743658

10 B
010.7456
1.99E02
2.32E+01
15% BF3.Et2O in CDCl3
032.083974

11 B
032.0897
1.65E01
7.77E+02
1% Me4Si in CDCl3
025.145020
13 C
025.1504
1.59E02
1.00E+00
025.144953

DSS in D2O
MeNO2 + 10% CDCl3
007.226317

14 N
007.2285
1.01E03
5.90E+00
010.136767

15 N
010.1398
1.04E03
2.23E02
MeNO2 + 10% CDCl3
010.132767

liquid NH3
013.556457

17 O
013.5617
2.91E02
6.50E02
D 2O
CCl3F
094.094011
19 F
094.0570
8.32E01
4.89E+03
21 Ne
007.8987
2.46E03
3.91E02
Neon gas, 1.1 MPa
007.894296

0.1 M NaCl in D2O
026.451900

23 Na
026.4683
9.27E02
5.45E+02
11 M MgCl2 in D2O
006.121635

25 Mg
006.1260
2.68E03
1.58E+00
26 Al
010.0399
4.05E02

1.1 m Al(NO3)3 in D2O
026.056859

27 Al
026.0774
2.07E01
1.22E+03
1% Me4Si in CDCl3
019.867187

29 Si
019.8826
7.86E03
2.16E+00
H3PO4 external
040.480742

31 P
040.5178
6.65E02
3.91E+02
040.480864

(MeO)3PO internal
007.676000

33 S
007.6842
2.27E03
1.00E01
(NH4)2SO4 in D2O (sat.)
0.1 M NaCl in D2O
009.797909

35 Cl
009.8093
4.72E03
2.10E+01
0.1 M NaCl in D2O
008.155725

37 Cl
008.1652
2.72E03
3.88E+00
39 Ar
008.1228
1.13E02

0.1 M KCl in D2O
004.666373

39 K
004.6727
5.10E04
2.79E+00
005.802018

40 K
005.8099
5.23E03
3.59E03
0.1 M KCl in D2O
002.561305

41 K
002.5648
8.44E05
3.34E02
0.1 M KCl in D2O
41 Ca
008.1575
1.14E02

006.730029

43 Ca
006.7399
6.43E03
5.10E02
0.1 M CaCl2 in D2O
0.06 M Sc(NO3)3 in D2O
024.291747

45 Sc
024.3299
3.02E01
1.78E+03
005.637534

47 Ti
005.6464
2.10E03
9.18E01
TiCl4 neat + 10% C6D12
TiCl4 neat + 10% C6D12
005.639037

49 Ti
005.6479
3.78E03
1.20E+00
009.970309

50 V
009.9829
5.57E02
8.18E01
VOCl3 + 5% C6D6
VOCl3 + 5% C6D6
026.302948

51 V
026.3362
3.84E01
2.25E+03
005.652496

53 Cr
005.6638
9.08E04
5.07E01
K2CrO4 in D2O (sat.)
53 Mn
025.6983
3.56E01

0.82 m KMnO4 in D2O
024.789218

55 Mn
024.8400
1.79E01
1.05E+03
003.237778

57 Fe
003.2448
3.42E05
4.25E03
Fe(CO)5 + 20% C6D6
59 Fe
004.0079
3.22E04

0.56 m K3[Co(CN)6] in D2O
023.727074

59 Co
023.6676
2.78E01
1.64E+03
60 Co
013.6026
1.01E01

008.936051

61 Ni
008.9517
3.59E03
2.40E01
Ni(CO)4 + 5% C6D6
[Cu(CH3CN)4[ClO4] in CH3CN (sat.) + 5% C6D6
026.515473
63 Cu
026.5839
9.39E02
3.82E+02
[Cu(CH3CN)4[ClO4] in CH3CN (sat.) + 5% C6D6
028.403693
65 Cu
028.4250
1.15E01
2.08E+02
006.256803

67 Zn
006.2675
2.87E03
6.92E01
Zn(NO3)3 in D2O (sat.)
1.1 m Ga(NO3)3 in D2O
024.001354
69 Ga
024.0685
6.97E02
2.46E+02
1.1 m Ga(NO3)3 in D2O
030.496704

71 Ga
030.5813
1.43E01
3.35E+02
003.488315

73 Ge
003.4989
1.41E03
6.44E01
Me4Ge + 5% C6D6
0.5 M NaAsF6 in CD3CN
017.122614

75 As
017.1804
2.54E02
1.49E+02
Me2Se + 5% C6D6
019.071513

77 Se
019.1587
7.03E03
3.15E+00

NMR Properties of Selected Isotopes

Z

79
35 79
81
36 83
37 85
87
38 87
39 89
40 91
41 93
42 95
97
99
43 99
44 99
101
45 103
46 105
47 107
109
48 111

113
49 113
115
50 115

117

119
51 121
123

125
52 123

125
53 127

129
54 129

131
55 133
56 135
137
57 137
57 138
139
58 139

141
59 141
60 143
145
61 145
62 147

149
63 151
153
64 155

157
65 159
66 161
163
67 163

165

166
68 167

169
69 169

171
70 171

173
71 175

10

Sym

Name

Se
Br
Br
Kr
Rb
Rb
Sr
Y
Zr
Nb
Mo
Mo
Mo
Tc
Ru
Ru
Rh
Pd
Ag
Ag
Cd
Cd
In
In
Sn
Sn
Sn
Sb
Sb
Sb
Te
Te
I
I
Xe
Xe
Cs
Ba
Ba
La
La
La
Ce
Ce
Pr
Nd
Nd
Pm
Sm
Sm
Eu
Eu
Gd
Gd
Tb
Dy
Dy
Ho
Ho
Ho
Er
Er
Tm
Tm
Yb
Yb
Lu

Selenium (2.95E5 y)
Bromine
Bromine
Krypton
Rubidium
Rubidium (4.81E10 y)
Strontium
Yttrium
Zirconium
Niobium
Molybdenum
Molybdenum
Molybdenum (65.924 h)
Technetium (2.1E5 y)
Ruthenium
Ruthenium
Rhodium
Palladium
Silver, Argentum
Silver
Cadmium
Cadmium (7.7E15 y)
Indium
Indium (4.41E14 y)
Tin
Tin
Tin (Stannum)
Antimony (Stibium)
Antimony
Antimony (2.7586 y)
Tellurium (9.2E16 y)
Tellurium
Iodine
Iodine (1.57E7 y)
Xenon
Xenon
C(a)esium
Barium
Barium
Lanthanum (6E4 y)
Lanthanum (1.05E11 y)
Lanthanum
Cerium (137.64 d)
Cerium (32.508 d)
Praeseodymium
Neodymium
Neodymium
Promethium (17.7 y)
Samarium (1.06E11 y)
Samarium
Europium
Europium
Gadolinium
Gadolinium
Terbium
Dysprosium
Dysprosium
Holmium (4570 y)
Holmium
Holmium (1200 y)
Erbium
Erbium (9.40 d)
Thulium
Thulium (1.92 y)
Ytterbium
Ytterbium
Lutetium

NA (%)

z / N

Q [fm2 ]

7/2 -1.018000000
-800000. s0
3/2 50.690000- 2.106400000
-30.5000 s0
3/2 49.310000- 2.270562000
-25.4000 s0
9/2
011.500
-0.9706690
-25.9 s000.
5/2
72.17
-1.3533515
-27.6 000.s
3/2
27.83
-2.7518180
-13.3500. s
9/2
07.00
-1.0936030
-33.5 000.s
1/2
100.000
-0.1374154
5/2
11.22
-1.3036200
-17.6 000.s
9/2
100000.
-6.1705000
-32 .s000.0
5/2
15.90
-0.9142000
-2.2 00.s
5/2
09.56
-0.9335000
-25.5 000.s
1/2
-0.3750000
9/2
-5.6847000
-12.9 000.s
5/2
12.76
-0.6410000
-7.9 00.s
5/2
17.06
-0.7160000
-45.7 000.s
1/2
100000.
-0.0884000
5/2
22.33
-0.6420000
-66 .0000.s
1/2
051.839
-0.1136797
1/2
048.161
-0.1306900
1/2
12.80
-0.5948861
1/2
12.22
-0.6223009
9/2
04.29
-5.5289000
-79.9 s000.
9/2
95.71
-5.5408000
-81 000.
1/2
00.34
-0.9188300
1/2
07.68
-1.0010400
1/2
08.59
-1.0472800
5/2
57.21
-3.3634000
-36 0000.
7/2
42.79
-2.5498000
-49 0000.
7/2
-2.6300000
1/2
00.89
-0.7369478
1/2
07.07
-0.8885051
5/2
100
-2.8132700
-71 0.000.s
7/2
-2.6210000
-48 s.0000.
1/2
0026.4006
-0.7779760
3/2
0021.2324
-0.6918620
-11.4 s000.
7/2
100000.
-2.5820250
-0.343 .s
3/2
006.592
-0.8386270
-16.0 .00
3/2
011.232
-0.9373400
-24.5 000.
7/2
-2.6950000
-26 0.000.
5
000.090
-3.7136460
-45
00.
7/2
099.910
-2.7830455
-20
000.
3/2
-1.0600000
7/2
-1.0900000
5/2
100000.
-4.2754000
-5.89 s0.
7/2
12.20
-1.0650000
-63 00.00.
7/2
8.3
-0.6560000
-33 0000.
5/2
-3.8000000
-21 0.000.s
7/2
14.99
-0.8148000
-25.9 000.s
7/2
13.82
-0.6717000
-7.5 00.s
5/2
47.81
-3.4717000
-90.3 000.
5/2
52.19
-1.5324000
-241 s0.0000.
3/2
14.80
-0.2572000
-127 00000.
3/2
15.65
-0.3373000
-135 0.000.
3/2
100000.
-2.0140000
-143.2
5/2
018.889
-0.4800000
-251 0.0000.s
5/2
024.896
-0.6730000
-265 s.00000.
7/2
-4.2300000
-360 00000.
7/2
100000.
-4.1320000
-358
00.
7
-3.6000000
-340 s.00000.
7/2
022.869
-0.5639000
-357 00000.
1/2
-0.4850000
1/2
100000.
-0.2310000
1/2
-0.2280000
1/2
14.28
-0.4936700
5/2
16.13
-0.6798900
-280
0000.
7/2
97.41
-2.2320000
-349
0000.

[107 rad s-1 T-1]

-1.393000
-6.725619
-7.249779
-1.033097
--2.5927059
-8.786403
-1.163938
-1.316279
-2.497430
-6.567400
-1.751400
-1.788400
-3.590000
-6.050300
-1.228000
-1.372000
-0.846770
-1.230000
-1.088918
-1.251900
-5.698315
-5.960917
-5.884500
-5.897200
-8.801300
-9.588800
-10.0317000
-6.443500
-3.489200
-3.600000
-7.059101
-8.510843
-5.389570
-3.586600
-7.452100
-2.209077
-3.533256
-2.677690
-2.992870
-3.688000
-3.557240
-3.808333
-3.380000
-1.490000
-8.190700
-1.457400
-0.898000
-7.300000
-1.115000
-0.919200
-6.651000
-2.935700
-0.821200
-1.077000
-6.431000
-0.920000
-1.289000
-5.790000
-5.654000
-2.460000
-0.771600
-4.646000
-2.210000
-2.180000
-4.728800
-1.302510
-3.054700

NMR Properties of Selected Isotopes

A
79
79
81
83
85
87
87
89
91
93
95
97
99
99
99
101
103
105
107
109
111
113
113
115
115
117
119
121
123
125
123
125
127
129
129
131
133
135
137
137
138
139
139
141
141
143
145
145
147
149
151
153
155
157
159
161
163
163
165
166
167
169
169
171
171
173
175

Sym
Se
Br
Br
Kr
Rb
Rb
Sr
Y
Zr
Nb
Mo
Mo
Mo
Tc
Ru
Ru
Rh
Pd
Ag
Ag
Cd
Cd
In
In
Sn
Sn
Sn
Sb
Sb
Sb
Te
Te
I
I
Xe
Xe
Cs
Ba
Ba
La
La
La
Ce
Ce
Pr
Nd
Nd
Pm
Sm
Sm
Eu
Eu
Gd
Gd
Tb
Dy
Dy
Ho
Ho
Ho
Er
Er
Tm
Tm
Yb
Yb
Lu

o [MHz]
05.2072
25.1404
27.0997
03.8617
09.6916
32.8436
04.3508
04.9203
09.3354
24.5488
06.5467
06.6849
13.4272
22.6161
04.5903
05.1274
03.1652
04.5975
04.0704
04.6795
21.3003
22.2820
21.9963
22.0436
32.8994
35.8430
37.4986
24.0858
13.0425
13.4527
26.3870
31.8136
20.1462
13.4067
27.8560
08.2575
13.2073
10.0092
11.1874
13.7852
13.2970
14.2356
12.6514
05.5755
30.6168
05.4476
03.3555
27.2124
04.1678
03.4358
24.8614
10.9737
03.0697
04.0258
24.0376
03.4374
04.8195
21.6369
21.1356
09.2072
02.8842
17.3658
08.2711
08.1637
17.6762
04.8688
11.4185

RM(H)

RNA(C)

Reference

2.97E03
0.01 M NaBr in D2O
7.94E02
2.37E+02
0.01 M NaBr in D2O
9.95E02
2.88E+02
Kr gas
1.90E03
1.28E+00
0.01 M RbCl in D2O
1.06E02
4.50E+01
0.01 M RbCl in D2O
1.77E01
2.90E+02
0.5 M SrCl2 in D2O
2.72E03
1.12E+00
1.19E04
7.00E01
Y(NO3)3 in H2O/D2O
Zr(C5H5)2Cl2 in CH2Cl2 (sat.) + 5% C6D6
9.49E03
6.26E+00
K[NbCl6] in CH3CN / CD3CN (sat.)
4.88E01
2.87E+03
2 M Na2MoO4 in D2O
3.27E03
3.06E+00
2 M Na2MoO4 in D2O
3.49E03
1.96E+00
2.42E03
3.82E01
NH4TcO4 in H2O / D2O
1.13E03
8.46E01
0.3 M K4[Ru(CN)6] in D2O
0.3 M K4[Ru(CN)6] in D2O
1.57E03
1.58E+00
3.17E05
1.86E01
Rh(acac)3 in CDCl3 (sat.)
K2PdCl6 in D2O (sat.)
1.13E03
1.49E+00
6.74E05
2.05E01
AgNO3 in D2O (sat.)
1.02E04
2.90E01
AgNO3 in D2O (sat.)
Me2Cd neat liq.
9.66E03
7.27E+00
Me2Cd neat liq.
1.11E02
7.94E+00
0.1 M In(NO3)3 in D2O + 0.5 M DNO3
3.51E01
8.85E+01
0.1 M In(NO3)3 in D2O + 0.5 M DNO3
3.53E01
1.99E+03
3.56E02
7.11E01
Me4Sn + 5% C6D6
Me4Sn + 5% C6D6
4.60E02
2.08E+01
Me4Sn + 5% C6D6
5.27E02
2.66E+01
KSbCl6 in CH3CN / CD3CN (sat.)
1.63E01
5.48E+02
KSbCl6 in CH3CN / CD3CN (sat.)
4.66E02
1.17E+02
5.11E02
1.84E02
9.61E01
Me2Te + 5% C6D6
Me2Te + 5% C6D6
3.22E02
1.34E+01
0.01 M KI in D2O
9.54E02
5.60E+02
5.06E02
XeOF4 neat liq.
2.16E02
3.35E+01
XeOF4 neat liq.
2.82E03
3.51E+00
0.1 M CsNO3 in D2O
4.84E02
2.84E+02
0.5 M BaCl2 in D2O
5.01E03
1.94E+00
0.5 M BaCl2 in D2O
7.00E03
4.62E+00
5.50E02
9.40E02
4.97E01
LaCl3 in D2O / H2O
0.01 M LaCl3 in D2O
6.06E02
3.56E+02
1.01E02
3.64E03
3.35E01
1.97E+03
3.39E03
2.43E+00
7.93E04
3.87E01
2.35E01
1.52E03
1.34E+00
8.52E04
6.92E01
1.79E01
5.04E+02
1.54E02
4.73E+01
1.45E04
1.26E01
3.26E04
3.00E01
6.94E02
4.08E+02
4.74E04
5.26E01
1.31E03
1.91E+00
2.13E01
1.98E01
1.16E+03
5.83E02
(+6 keV excited state)
5.04E04
6.77E01
5.24E03
5.66E04
3.32E+00
5.44E04
0.171 M Yb(-C5Me5)2 (THF)2 in THF
5.52E03
4.63E+00
1.35E03
1.28E+00
3.13E02
1.79E+02

[MHz]

25.053980
27.006518
03.847600
09.654943
32.720454
04.333822
04.900198
09.296298
24.476170
06.516926
06.653695

22.508326
04.605151
05.161369
03.186447
04.576100
04.047819
04.653533
21.215480
22.193175
21.865755
21.912629
32.718749
35.632259
37.290632
23.930577
12.959217

26.169742
31.549769
20.007486

27.810186
08.243921
13.116142
09.934457
11.112928

13.194300
14.125641






















17.499306

11

NMR Properties of Selected Isotopes

Z

72

73


74
75

76

77

78
79
80

81

82

83
84
86
87
88
89
90
91
92


93
94

95

96


97

98
99

100

176
177
179
179
180
181
183
185
187
187
189
191
193
195
197
199
201
203
205
205
207
209
209
211
212
225
227
229
231
233
235
238
237
239
241
241
243
243
245
247
247
249
251
252
253
253
257

Sym

Name

Lu
Hf
Hf
Ta
Ta
Ta
W
Re
Re
Os
Os
Ir
Ir
Pt
Au
Hg
Hg
Tl
Tl
Pb
Pb
Bi
Po
Rn
Fr
Ra
Ac
Th
Pa
U
U
U
Np
Pu
Pu
Am
Am
Cm
Cm
Cm
Bk
Bk
Cf
Es
Es
Fm
Fm

Lutetium (3.78E10 y)
Hafnium
Hafnium
Tantalum (1.82 y)
Tantalum (1.2E15 y)
Tantalum
Tungsten (Wolfram)
Rhenium
Rhenium (4.35E10 y)
Osmium
Osmium
Iridium
Iridium
Platinum
Gold, Aurum
Mercury, Hydrargyrum
Mercury
Thallium
Thallium
Lead (1.73E7 y)
Lead (Plumbum)
Bismuth
Polonium (102 y)
Radon (14.6 h)
Francium (19.3 m)
Radium (14.9 d)
Actinium (21.77 y)
Thorium (7.34E3 y)
Protactinium (3.25E4 y)
Uranium (1.592E5 y)
Uranium (7.04E8 y)
Uranium (4.468E9 y)
Neptunium (2.14E6 y)
Plutonium (2.410E4 y)
Plutonium (14.4 y)
Americium (432.7 y)
Americium (7.37E3 y)
Curium (29.1 y)
Curium (8.48E3 y)
Curium (1.56E7 y)
Berkelium (1.4E2 y)
Berkelium (320 d)
Californium (9.0E2 y)
Einsteinium (472 d)
Einsteinium (20.47 d)
Fermium (3.0 d)
Fermium (100.5 d)

NA (%)

z / N

Q [fm2 ]

7
02.59
-3.16900000
-4970.00
7/2
18.60
-0.79350000
-3370.00.
9/2
13.62
-0.64100000
-3790.00
7/2
-2.28900000
3370.00
9
000.012
-4.82500000
4950.00
7/2
099.988
-2.37050000
317 0.
1/2
14.31
-0.11778476
5/2
37.40
-3.18710000
218 0.
5/2
62.60
-3.21970000
207 0.
1/2
01.96
-0.06465189
3/2
16.15
-0.65993300
85.60
3/2
37.30
-0.15070000
81.60
3/2
62.70
-0.16370000
75.10
1/2
033.832
-0.60952000
3/2
100000.
-0.14815800
54.70
1/2
16.87
-0.50588550
3/2
13.18
-0.56022600
38.60
1/2
29.52
-1.62225790
1/2
70.48
-1.63821460
5/2
-0.71170000
23
1/2
22.10
-0.58219000
9/2
100000.
-4.11030000
-51.6
1/2
-0.68000000
1/2
-0.60100000
5
-4.62000000
-10 0
1/2
-0.73400000
3/2
-1.10000000
170000
5/2
-0.46000000
430000
3/2
100000.
-2.01000000
-172000.
5/2
-0.59000000
366.3
7/2
0000.7204
-0.38000000
493.6
0
099.274
1390000..
5/2
-3.14000000
386.6
1/2
-0.20300000
5/2
-0.68000000
560000
5/2
-1.58000000
314000
5/2
-1.50000000
286000
5/2
-0.41000000
7/2
-0.5000000v
9/2
-0.37000000
(3/2)
no data
7/2
-2.0000000v
1/2
no data
(5)
no data
7/2
-4.10000000
670 0.
(1/2)
no data
(9/2)
no data

[107 rad s-1 T-1]

0-2.168000
0-1.085800
0-0.682000
0-3.132000
0-2.568000
0-3.243800
00-1.1282407
0-6.105700
0-6.168200
0-00.6192897
0-2.107130
0-0.481200
0-0.522700
0-5.838500
0-0.473060
0-4.845793
0-1.788770
-15.539339
-15.692186
0-1.363500
0-5.576700
0-4.374700
0-6.510000
0-5.760000
0-4.430000
0-7.030000
0-3.500000
0-0.880000
0-6.420000
0-1.130000
0-0.520000

0-6.020000
-01.940000
0-1.300000
0-3.030000
0-2.870000
0-0.790000
0-0.680000
0-0.390000
0-2.700000
-05.610000

This Table (updated Oct. 2009) was assembled and calculated by W.E. Hull using information
from the following sources:
De Laeter et al. Pure Appl Chem 75 (2003) 683-800. (isotope abundances)
Harris RK, et al. Pure Appl Chem 73 (2001) 1795-1818 and 80 (2008) 59-84. (shift references)
Mills I, et al. Quantities, Units and Symbols in Physical Chemistry (IUPAC recommendations
1993, corrections 1995). Blackwell Scientific (1993, 1995).
Pyykk P Spectroscopic nuclear quadrupole moments. Mol. Phys. 99 (2001) 1617-1629.
.
12

NMR Properties of Selected Isotopes

A
176
177
179
179
180
181
183
185
187
187
189
191
193
195
197
199
201
203
205
205
207
209
209
211
212
225
227
229
231
233
235
238
237
239
241
241
243
243
245
247

Sym

o [MHz]

RM(H)

RNA(C)

Reference

Lu
08.1049
3.98E02
6.05E+00
Hf
04.0588
1.40E03
1.53E+00
Hf
02.5502
5.47E04
4.38E01
Ta
11.7085
3.37E02
Ta
09.5979
1.06E01
7.48E02
(+77 keV excited state)
KTaCl6 in CH3CN (sat.)
Ta
12.1254
3.74E02
2.20E+02
W
04.2174
7.50E05
6.31E02
1 M Na2WO4 in D2O
0.1 M KReO4 in D2O
Re
22.8233
1.39E01
3.05E+02
0.1 M KReO4 in D2O
Re
23.0568
1.43E01
5.26E+02
Os
02.3149
1.24E05
1.43E03
0.98 M OsO4 in CCl4
0.98 M OsO4 in CCl4
Os
07.8765
2.44E03
2.32E+00
Ir
01.7986
2.91E05
6.38E02
Ir
01.9538
3.73E05
1.37E01
1.2 M Na2PtCl6 in D2O
Pt
21.8243
1.04E02
2.07E+01
Au
01.7683
2.76E05
1.62E01
Me2Hg neat liq. (toxic!)
Hg
18.1136
5.94E03
5.89E+00
Me2Hg neat liq. (toxic!)
Hg
06.6864
1.49E03
1.16E+00
Tl(NO3)3
Tl
58.0862
1.96E01
3.40E+02
Tl(NO3)3
Tl
58.6575
2.02E01
8.36E+02
Pb
05.0966
1.54E03
Me4Pb + 5% C6D6
Pb
20.8458
9.06E03
1.18E+01
Bi(NO3)2 sat. in conc. HNO3 + 50% D2O
Bi
16.3525
1.44E01
8.48E+02
Po
24.3479
1.44E02
Rn
21.5193
9.97E03
Fr
16.5423
1.81E01
Ra
26.2814
1.82E02
Ac
13.1288
1.13E02
Th
03.2941
4.17E04
Pa
23.9899
6.90E02
4.06E+02
U
04.2251
8.80E04
U
01.9437
1.54E04
6.53E03
UF6 + 10% C6D6
U
Np
22.4860
1.33E01
Pu
07.2686
3.84E04
Pu
04.8696
1.35E03
Am
11.3146
1.69E02
Am
10.7417
1.45E02
Cm
02.9361
2.95E04
Cm
02.5576
3.51E04
Cm
01.4720
1.05E04

249 Bk

10.2302

2.25E02

253 Es

20.9719

[MHz]




11.989600
04.166387
22.524600
22.751600
02.282331
07.765400



21.496784


17.910822
06.611583
57.123200
57.683838


20.920599
16.069288












01.841400

1.94E01

Stone NJ. Table of Nuclear Magnetic Dipole and Electric Quadrupole Moments (2001)
[http://www.nndc.bnl.gov/nndc/stone_moments/nuclear-moments.pdf].
LBNL Isotopes Project Nuclear Data Dissemination Home Page. Table of Nuclear Moments
[http://ie.lbl.gov/toipdf/mometbl.pdf].
NUDAT 2 half-life data: http://www.nndc.bnl.gov/

13

NMR Tables
Isotopes sorted according to spin and nucleon numbers

1
3
3
13
15
19
29
31
57
77
89
103
107
109
111
113
115
117
119
123
125
129
169
171
83
1
87
1
195
199
2
03
2
05
2
07
2
09
211
2
25
2
39
2
51
2
6
14
7
9
11
21
23
33
35
37

Isotope
H
H
He
C
N
F
Si
P
Fe
Se
Y
Rh
Ag
Ag
Cd
Cd
Sn
Sn
Sn
Te
Te
Xe
Tm
Yb
W
Os
Pt
Hg
Tl
Tl
Pb
Po
Rn
Ra
Pu
Cf
H
Li
N
Li
Be
B
Ne
Na
S
Cl
Cl

Hydrogen
Tritium *
Helium
Carbon
Nitrogen
Fluorine
Silicon
Phosphorus
Iron
Selenium
Yttrium
Rhodium
Silver
Silver
Cadmium
Cadmium
Tin
Tin
Tin
Tellurium
Tellurium
Xenon
Thulium
Ytterbium
Tungsten
Osmium
Platinum
Mercury
Thallium
Thallium
Lead
Polonium *
Radon *
Radium *
Plutonium *
Californium *
Deuterium
Lithium
Nitrogen
Lithium
Beryllium
Boron
Neon
Sodium
Sulfur
Chlorine
Chlorine

Spin
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1/2
1
1
1
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2

39
41
53
61
63
65
69
71
75
79
81
87
131
135
137
139
155
157
159
89
1
191
193
197
201
2
27
2
31
17
25
27
47
55
67
85
91
95
97
99
101
105
121
127
141
145
151
153
161
163

Isotope
K
K
Cr
Ni
Cu
Cu
Ga
Ga
As
Br
Br
Rb
Xe
Ba
Ba
Ce
Gd
Gd
Tb
Os
Ir
Ir
Au
Hg
Ac
Pa
O
Mg
Al
Ti
Mn
Zn
Rb
Zr
Mo
Mo
Ru
Ru
Pd
Sb
I
Pr
Pm
Eu
Eu
Dy
Dy

* Unstable isotope with lifetime suitable for NMR.

14

Potassium
Potassium
Chromium
Nickel
Copper
Copper
Gallium
Gallium
Arsenic
Bromine
Bromine
Rubidium
Xenon
Barium
Barium
Cerium *
Gadolinium
Gadolinium
Terbium
Osmium
Iridium
Iridium
Gold
Mercury
Actinium *
Protactinium *
Oxygen
Magnesium
Alumin(i)um
Titanium
Manganese
Zinc
Rubidium
Zirconium
Molybdenum
Molybdenum
Ruthenium
Ruthenium
Palladium
Antimony
Iodine
Praeseodymium
Promethium *
Europium
Europium
Dysprosium
Dysprosium

Spin
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
3/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2
5/2

173
85
1
87
1
2
29
2
37
2
41
2
43
10
39
43
45
49
51
59
123
133
139
143
145
147
149
165
167
175
177
81
1
2
35
2
45
2
49
2
53
73
83
87
93
99
113
115
179
2
09
138
212
50
176

Isotope
Yb
Re
Re
Th
Np
Am
Am
B
Ar
Ca
Sc
Ti
V
Co
Sb
Cs
La
Nd
Nd
Sm
Sm
Ho
Er
Lu
Hf
Ta
U
Cm
Bk
Es
Ge
Kr
Sr
Nb
Tc
In
In
Hf
Bi
La
Fr
V
Lu

Ytterbium
Rhenium
Rhenium
Thorium *
Neptunium *
Americium *
Americium *
Boron
Argon *
Calcium
Scandium
Titanium
Vanadium
Cobalt
Antimony
C(a)esium
Lanthanum
Neodymium
Neodymium
Samarium
Samarium
Holmium
Erbium
Lutetium
Hafnium
Tantalum
Uranium *
Curium *
Berkelium *
Einsteinium *
Germanium
Krypton
Strontium
Niobium
Technetium *
Indium
Indium
Hafnium
Bismuth
Lanthanum
Francium *
Vanadium
Lutetium

Spin
5/2
5/2
5/2
5/2
5/2
5/2
5/2
3
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
7/2
9/2
9/2
9/2
9/2
9/2
9/2
9/2
9/2
9/2
5
5
6
7

NMR Tables
Properties of Selected Deuterated Solvents for NMR
MP

BP

RI

Dielec.

Solvent

Formula MWave Density

[C]

[C]

[nD20]

Acetic Acid-d4

C2D4O2

64.08

1.119

15.9

115.5

1.368

6.1

11.65
2.04 (5)

2.2

178.99
20 (7)

20

Acetone-d6

C3D6O

64.12

0.872

93.8

55.5

1.3554

20.7

2.05 (5)

2.2

29.92 (7)
206.68 (13)

19.4
0.9

2.84/
2.81

Acetonitrile-d3

C2D3N

44.07

0.844

46

80.7

1.3406

37.5

1.94 (5)

2.5

1.39 (7)
118.69

21

2.12

[d420]

[]

H shift J(HD)
(Mult.)

[ppm]

[Hz]

C Shift J(CD) H2O/

(Mult.)
HDO
Shift
[ppm]
[Hz] [ppm]

13

11.5

Benzene-d6

C6D6

84.15

0.950

6.8

79.1

1.4986

2.3

7.16

128.39 (3)

24.3

0.4

Chloroform-d1

CDCl3

120.38

1.500

64.1

60.9

1.4445

4.8

7.24

77.23 (3)

32

1.55

1.38

26.43 (5)

19

0.80

78.5

4.81
43.6 (5)

23.5

Cyclohexane-d12

C6D12O

96.24

0.890

78

Deuterium oxide

D2O

20.03

1.107

3.8

101.4

1.328

1,2-Dichloroethane-d4

C2D4Cl2

102.99

1.307

35

83

1.443

3.72 (5)

Dichloromethane-d2

CD2Cl2

86.95

1.362

97

39.5

1.362

5.32 (3)

Diethylether-d10

C4D10O

84.19

0.78

116.3

34.6

3.34 (m)
1.07 (m)

Diethylene glycol
dimethyl ether-d14
(diglyme-d14)

C6D14O3

148.26

0.95

68

162

3.49 (br)
3.40 (br)
3.22 (5)

1,2-Dimethoxyethane-d10 C4D10O2
(glyme-d10)
N,N-Dimethylformamide-d7

1.1

54 (5)

27.2

65.3 (5)
14.5 (7)

21
19

1.5

70.7 (5)
70 (5)
57.7 (7)

21
21
21

3.40 (m)
3.22 (5)

1.6

71.7 (5)
57.8 (7)

1.52

21
21

100.18

0.86

58

83

C3D7NO

80.14

1.04

60

153

1.428

36.7

8.03
2.92 (5)
2.75 (5)

1.9
1.9

163.15 (3)
34.89 (7)
29.76 (7)

29.4
21.0
21.1

3.45

1.9

Dimethyl sulfoxide-d6

C2D6OS

84.17

1.190

20.2

190

1.4758

46.7

2.50 (5)

39.51 (7)

21.0

3.3

1,4-Dioxane-d6

C4D8O2

96.16

1.129

12

99

1.4198

2.2

3.53 (m)

66.66 (5)

21.9

2.4

Ethanol-d6

C2D6O

52.11

0.888

114.5

78

1.358

24.5

5.29
3.56
1.11 (m)

56.96 (5)
17.31 (7)

22
19

Methanol-d4

CD4O

36.07

0.89

99

65

1.3256

32.7

4.87
3.31 (5)

49.15 (7)

21.4

Methyl cyclohexane-d14

C7D14

112.27

0.77

126

101

1.4189

Nitrobenzene-d5

C6D5NO2

128.14

1.253

211

1.5498

148.6
134.8 (3)
129.5 (3)
123.5 (3)

24.5
25
26

Nitromethane-d3

CD3NO2

64.06

1.19

26

100

1.3795

4.33 (5)

62.8 (7)

22

2-Propanol-d8

C3D8O

68.15

0.786

89.5

82.4

1.3728

5.12
3.89 (br)
1.10 (br)

62.9 (3)
24.2 (7)

21.5
19

Pyridine-d5

C5D5N

84.13

1.02

41

114

1.5079

8.74
7.58
7.22

150.35 (3)
135.91 (3)
123.87 (3)

27.5
24.5
25

5.91 (5)

74.2 (5)

3.58
1.73

67.57 (5)
25.37 (5)

22.2
20.2

7.09 (m)
7.00
6.98 (m)
2.09 (5)

137.86
129.24 (3)
128.33 (3)
125.49 (3)
20.4 (7)

23
24
24
19

8.11 (br)
7.67 (br)
7.50 (br)

12.4

Tetrachloroethane-d2

C2D2Cl4

169.86

1.7

43

146

1.493

Tetrahydrofuran-d8

C4D8O

80.16

0.99

108

64

1.4035

7.6

Toluene-d8

C7D8

100.19

0.94

85

109

1.4932

2.4

2,2,2-Trifluoroacetic
Acid-d1

C2DF3O2

2,2,2-Trifluoroethanol-d3 C2D3F3

1.7

115.03

1.50

15

71

1.30

11.50

87.06

1.42

44

77

1.30

5.02
3.88 (4x3)

2.3

126.3 (4)
61.5 (4x5)

4.86

2.42

2.2

4.97
1.5

164.2 (4)
116.6 (4)
2 (9)

5.2

2.42
0.45

11.5
22

This Table summarizes the physical properties of deuterated solvents and the chem. shifts (rel. to TMS) and
deuterium couplings for the solvent signals and the approximate shifts for residual water (last column).

15

NMR Tables
H Chemical Shifts in Organic Compounds

C Chemical Shifts in Organic Compounds*

13

* Relative to internal tetramethylsilane.

16

NMR Tables
N Chemical Shifts in Organic Compounds*

15

Ar-NO

S-NO

* Relative to external liquid ammonia at 25C. Data taken from: G. C. Levy and R. L. Lichter: "Nitrogen-15 Nuclear Magnetic Resonance









Spectroscopy", J. Wiley, 1979.
11

B Chemical Shifts*

* Relative to external standard BF3OEt2

17

NMR Tables
O Chemical Shifts*

17

* Relative to external standard H2O

Si Chemical Shifts*

29

Ar-NO

* Relative to Si(CH3)4.

18

S-NO

NMR Tables
Al Chemical Shifts*

27

alkyls, hydrides, and their adducts

halides and AIX4
O

halide adducts with

O- or P-donor ligands

alkoxides and their adducts

tetrahedral AIO4 co-ordination
octahedral AIO6 in hydrates,
hydroxides, aluminates, zeolites
200

150

100

50

ppm

* Relative to Al(H2O) .
3+
6

MRI Tables
Abbreviations and Acronyms Used in Magnetic Resonance Imaging
Method
SINGLEPULSE
NSPECT
CSI
PRESS
STEAM
ISIS
DtiEpi
DtiStandard
EPI
FAIR_EPI
FC2D_ANGIO
FL2D_ANGIO
FISP
FLASH
GEFC
MDEFT
MGE
MSME
RARE
RAREVTR
RAREst
FLOW_MAP
UTE
FieldMap
SPIRAL
IntraGate-FLASH

Description
Basic pulse-and-acquire spectroscopy
Non-localized spectroscopy with NOE and decoupling options
Chemical shift imaging with optional PRESS localization
Localized MRS with double spin echo
Localized MRS with stimulated echo (for short TE)
Localized MRS with inversion-based voxel definition
Diffusion tensor imaging with EPI (SE and STE)
Diffusion tensor imaging with 2DFT (SE and STE)
Echo-Planar Imaging (GE and SE), single-shot or interleaved,
with navigator-based phase stabilization and automatic ghost correction
Pulsed arterial spin labelling-based perfusion imaging with EPI
Time-of-flight angiography flow-compensated
Time-of-flight angiography w/o flow-comp. (short TE)
Fast gradient echo with steady state signal selection (FID, echo or fully
balanced), and optional inversion recovery for T1 mapping.
Gradient echo
Gradient echo with flow compensation
T1-weghted hi-res imaging with inversion-recovery preparation
Multiple gradient echo
Multiple spin echo including T2 mapping
Fast spin echo based on CPMG sequence
RARE with variable TR for simultaneous T1&T2 mapping
Fast spin echo for short TE using slew-rate-optimized gradients
Quantitative flow mapping and PC-angio
Ultra-short TE radial scan
Quantitative B0 mapping, part of the MAPSHIM tool for localized
high-order shimming
Fast MRI with spiral k-space scan
Cardiac and respiration-cine with retrospective (trigger-free) gating

Equivalent acronyms
FID
FID

OSIRIS
PGSE-EPI
PGSE

TOF-angio
FLASH, FAST, FISP PSIF, CE-FAST,
,
SSFP GRASS, TrueFISP
,
FISP GRASS, FAST
,
MPRAGE

FSE, TSE
HASTE

19

NMR Tables
Additivity Parameters for 13C Chemical Shifts in Substituted Benzenes
j = 128.5 + Si(j),

Substituent
H
CH3
CH2CH3
CH(CH3)2
C(CH3)3
Cyclopropyl
CH2Cl
CH2Br
CF3
CH2OH
CH=CH2
CCH
C6H5
F
Cl
Br

Si(1) refers to the carbon atom bearing the substituent

Si(l)
10.0
19.3
15.7
20.1
22.1
15.1
19.1
19.2
12.6
13.0
17.6
6.1
13.0
35.1
16.4
5.4

Si()
110.0
110.6
10.6
12.0
13.4
13.3
110.0
110.1
12.2
11.4
11.8
113.8
11.1
14.3
110.2
13.3

Si(m)
10.0
10.0
0.1
10.0
.4
0
0.6
10.2
10.4
10.3
10.0
1.8
10.4
10.5
10.9
11.0
12.2

Si(p)
0.0
3.1
2.8
2.5
.1
3
3.6
0.2
0.3
3.2
1.2
3.5
0.2
1.0
4.4
2.0
1.0

Substituent
I
OH
OCH3
NH2
N(CH3)2
N(C6H5)2
NO2
CN
NCO
SC(CH3)3
COH
COCH3
COOH
COO
COOCH3
COCl

Si(l)
32.3
126.9
130.2
119.2
122.4
119.3
119.6
16.0
115.7
114.5
119.0
119.3
112.4
117.6
112.1
114.6

Si()
119.9
12.7
14.7
12.4
15.7
14.4
15.3
113.5
13.6
119.0
111.2
110.2
111.6
110.8
111.2
112.9

Si(m)
12.6
11.4
10.9
11.3
10.8
10.6
10.8
10.7
11.2
0.3
11.2
10.2
0.1
10.0
10.0
10.6

Si(p)
10.4
17.3
18.1
19.5
11.8
15.9
116.0
114.3
12.8
110.0
116.0
114.2
114.8
112.8
114.4
117.0

Some Representative 19F Chemical Shifts Referenced to CFCI3

d / ppm
MeF
EtF
CF2H2
CF3R
AsF5
BF3
IF7
SeF6
[SiF6]2XeF2

d / ppm

d / ppm

-271.9
-213
-1436
-60 to -70
-66
-131
170
55
-127
258

CFBr3
CF2Br2
CFH2Ph
CF2Cl2
[AsF6]
CIF3
MoF6
[SbF6]
TeF6
XeF4

7.4
7
-207
-8
-69.5
116; -4
-278
-109
-57
438

FCH=CH2
F2C=CH2
F2C=CF2
C6F6
[BeF4]
CIF5
ReF7
SbF5
WF6
XeF6

-114
-81.3
-135
-163
-163
247; 412
345
-108
166
550

Some Representative 31P Chemical Shifts Referenced to 85 % H3PO4

(a) Phosphorus (III) compounds
d / ppm
PMe3
PEt3
P(n-Pr)3
P(i-Pr)3
P(n-Bu)3
P(i-Bu)3
P(s-Bu)3
P(t-Bu)3

20

-62
-20
-33
-19.4
-32.5
-45.3
7.9
63

(b) Phosphorus (V) compounds

d / ppm

d / ppm
PMeF2
PMeH2
PMeCl2
PMeBr2
PMe2F
PMe2H
PMe2Cl
PMe2Br

245
-163.5
192
184
186
-99
96.5
90.5

Me3PO
Et3PO
[ME4P]+
[PO4]3
PF5
PCl5
MePF4
Me3PF2

36.2
48.3
24.4
6.0
-80.3
-80
-29.9
-158

d / ppm
Me3PS
Et3PS
[Et4P]+
[PS4]3
[PF6]
[PCl4]+
[PCl6]
Me2PF3

59.1
54.5
40.1
87
-145
86
-295
8.0

NMR Tables
Some Important Silylated Compounds Used as 1H Shift References

Chemical formula

Name

Abbre-
viation

Mole-
cular
weigth

Boiling or
melting
point (C)

d 1H ppm
rel. TMS

Tetramethylsilane

(CH3)4Si

TMS

88.2

BP = 26.3

Hexamethyldisilane

(CH3)3SiSi(CH3)3

HMDS

146.4

BP = 112.3

0.037

Hexamethyldisiloxane

(CH3)3SiOSi(CH3)3

HMDSO

162.4

BP = 100

0.055

Hexamethyldisilazane

(CH3)3SiNHSi(CH3)3

HMDSA

161.4

BP = 125

0.042

(CH3)3Si(CH2)3SO3Na

TSPSA

218.3

MP = 200

0.015

DSS

(CH3)3Si(CH2)2COONa

TSP

168.2

MP > 300

0.000

DSC

3-(trimethylsilyl)propane sulfonic
acid soduim salt
4,4-dimethyl-4-silapentane sodium
sulfonate
3-(trimethylsilyl)propionic acid
sodium salt
4,4-dimethyl-4-silapentane sodium
carboxylate
3-(trimethylsilyl) 2,2,3,3-tetradeuteropropionic acid sodium salt

(CH3)3Si(CD2)2COONa

TSP-d4

172.2

MP > 300

0.000

(CH3)2Si[OSi(CH3)2]3O

OCTS

296.8

BP = 175
MP = 16.8

0.085

1,1,3,3,5,5-hexakis-(trideutero(CD3)2SiCH2Si(CD3)2
methyl)-1,3,5-trisilacyclohexane

CH2Si(CD3)2CH2

CS-d18

216.6

BP = 208

-0.327

Tetrakis-(trimethylsilyl)-methane

TTSM

304.8

MP = 307

0.236

Octamethylcyclotetrasiloxane

[(CH3)3Si]4C

Enhancement Factors NOE and INEPT for X {1H} Nuclear Overhauser and
INEPT Experiments

NOE *

0.53

1.24

1.56

1.99

4.93

2.52

15.41

15.80

10.68

1.33

11.86

INEPTb

1.06

2.47

3.12

3.98

9.86

5.03

30.82

31.59

21.37

2.67

23.71

a
b

19

31

11

13

15

Si

29

Fe

57

103

Rh

Ag

109

119

Sn

183

The maximum possible intensity enhancement is equal to 1 + NOE in the extreme narrowing limit.
For 19F or 31P as polarization source (irradiated nucleus) the factors NOE and INEPT are reduced by the factor
0.941 [(19F)/(1H)] and 0.405 [(31P)/(1H)]

Relevant Properties of Cryogenic Fluids

(Liquid helium and nitrogen are used in supercon magnets)

Cryogen

Normal Latent
Boiling Heat
Point

(K)
(J/g)
Liquid
Helium

Amount of Liquid
Gas
Liquid
Enthalpy
Enthalpy
Liquid
Density Density
to NTP
Change (gas) Change (gas)
Evaporated
at NTP Gas Volume B.P. to 77 K
77 to 300 K
by 1 Watt
Ratio
(l/hour)
(g/ml)
(g/ml)
(J/mole)
(J/mole)

4.2

20.9

1.038

0.125

1.79 x 104

1 : 700

384

1157

Liquid
Hydrogen

20.39

443

0.115

0.071

8.99 x 105

1 : 790

590

2900

Liquid
Nitrogen

77.55

198

0.023

0.808

1.25 x 103

1 : 650

1234

Liquid
90.19 212.5
0.015
1.014 1.43 x 103
1 : 797

Oxygen

From BP:
1193

NTP = normal room temperature and atmospheric pressure

21

NMR Tables
1

H, 1H Coupling Constants in Selected Organic Molecules

H

X
C C

X
H

Jcis

11.6

Jtrans

19.1 2.5

H3C-CH2-X

Li

8.90
8.0

Li

19.3

23.9 7.1

Si(C2H5)3

COOH

10.2

17.2 1.7

7.5

CN

11.75

17.92 0.91

C6H5

7.62

C6H5

11.48

18.59 1.08

CN

7.60

CH3

10.02

16.81 2.08

7.45

OCH3 7.0

14.1

-2.0

Br

7.33

Cl 1.3

14.6

-1.4

CH3

7.26

Br 7.1

15.2

-1.8

Cl

7.23

F 4.65

12.75

-3.2

N(C2H5)2

7.13

OC2H5

6.97

H1

J(1,2)

J(1,3)

J(2,4)

O(C2H5)2

J(3,5)

J(2,5)

4.7

J(2,3)

3.58

10.26

10.58

7.14

-6.01

Br

7.13

3.80

10.16

10.45

7.01

-6.12

7.51

4.37 9.89 9.97

6.63

-5.94

NH2

6.63

3.55 9.65 9.89

6.18

-4.29

8.43

5.12 9.18 9.49

7.08

-4.72

8.04

4.57 9.26 9.66

7.14

-4.00

7.88

4.43 9.19 9.99

7.59

-4.46

COCH3

H5

-4.34

7.01

COCl

H3

5.58

COOH

5.58 8.97 8.97

Cl

H4

8.97

CN

H2

7.96

4.55 8.76 9.60

6.94

-3.41

2 1

J(1,2)

J(1,3)

J(1,4)

J(1,5)

J(2,3)

J(2,4)

7.54

1.37

0.66

1.37

7.54

Li

6.73

1.54

0.77

0.74

1.42

1.29

CH3

7.64

1.25

0.60

1.87

7.52

1.51a

COOCH3

7.86

1.35

0.63

1.79

7.49

1.31

7.93

1.14

0.47

1.88

7.47

1.75

Br

8.05

1.12

0.46

2.1

7.44

1.78

Cl

8.05

1.13

0.48

2.27

7.51

1.72

NH2

8.02

1.11

0.47

2.53

7.39

1.60

a 4

J(1, CH3) -0.75

J(2, CH3) 0.36
6
J(3, CH3) -0.62

N(CH3)2

8.40

1.01

0.43

2.76

7.29

1.76

N(CH3)3

8.55

0.92

0.48

3.05

7.46

1.69

NO2

8.36

1.18

0.55

2.40

7.47

1.48

J(1, F) 8.91
J(2, F) 5.69
5
J(3, F) 0.22

OH

8.17

1.09

0.49

2.71

7.40

1.74

OCH3

8.30

1.03

0.44

2.94

7.36

1.76

8.36

1.07

0.43

2.74

7.47

1.82b

3
4 5

b 3
4

1.37

Substituent Effect S(i,j) for JHH in Monosubstituted Benzenes

pos. i,j
1,2
1,3
1,4
1,5
2,3
2,4

22

F
+0.81
0.34
0.24
+1.21
0.04
+0.39

Cl
+0.61
0.23
0.16
+0.87
+0.03
+0.34

Br
+0.53
0.27
0.20
0.71
0.05
+0.36

I
+0.39
0.25
0.19
+0.51
0.04
+0.37

NO2
+0.77
0.20
0.16
+1.02
0.07
+0.08

OCH3
+0.79
0.32
0.22
+1.33
0.16
+0.38

NMR Tables
Typical Stray Field Data for NMR Magnet Systems
Magnet
System
1
H MHz/mm Bore

Axial Distance (m) from

Magnet Center to
5 Gauss (0.5 mT) Line

Radial Distance (m) from

Magnet Center to
5 Gauss (0.5 mT) Line

200 MHz/154 mm US PLUS LH

1.80

0.90

300 MHz/54 mm US LH

0.90

0.60

300 MHz/54 mm Fourier US LH

0.90

0.60

300 MHz/54 mm Ascend ULH

0.90

0.60

300 MHz/89 mm Ascend

1.10

0.55

300 MHz/154 mm US PLUS LH

2.00

1.00

400 MHz/54 mm Ascend

1.00

0.50

400 MHz/54 mm Ascend ULH

1.00

0.50

400 MHz/54 mm Ascend RS

1.00

0.50

400 MHz/89 mm Ascend

1.20

0.60

400 MHz/89 mm Ascend DNP

1.50

1.10

400 MHz/154 mm US PLUS LH

2.55

1.50

500 MHz/54 mm Ascend

1.20

0.60

500 MHz/54 mm Ascend ULH

1.20

0.60

500 MHz/54 mm Ascend RS

1.20

0.60

500 MHz/89 mm Ascend

1.20

0.60

500 MHz/154 mm US PLUS LH

2.55

1.50

600 MHz/54 mm Ascend

1.40

0.70

600 MHz/54 mm Ascend ULH

1.40

0.70

600 MHz/89 mm Ascend

2.00

1.00

600 MHz/89 mm Ascend DNP

2.00

1.00

700 MHz/54 mm Ascend

1.60

0.80

750 MHz/54 mm Ascend

2.00

1.00

750 MHz/89 mm Ascend

2.80

1.40

800 MHz/54 mm Ascend

2.50

1.50

850 MHz/54 mm Ascend

2.70

1.60

850 MHz/89 mm US2 WB

4.60

3.30

900 MHz/54 mm US2

4.60

3.30

900 MHz/89 mm US2 WB

4.60

3.30

950 MHz/54 mm US2

4.60

3.30

1000 MHz/54 mm UltraStabilized

15.00

12.00

LH = Long Hold, ULH = Ultra Long Hold

23

NMR Tables
Abbreviations and Acronyms Used in Magnetic Resonance
2D

Two-Dimensional

3D

Three-Dimensional

ACCORDION 2D technique, simultaneous incrementing of

evolution and mixing times
ADA
Alternated Delay
Acquisition
ADC
Analog-to-Digital Converter, Apparent Diffusion
Constant
ADEQUATE Astonishingly Sensitive
DoublE QUAntum Transfer
Experiment
ADLF
Adiabatic Demagnetization
in the Laboratory Frame

BLEW-n

Burum-Linder-Ernst Windowless homonuc. dipolar

dec. sequence of n pulses

CONOESY

Combined COSY/NOESY

CORMA

BMS

Bulk Magnetic
Susceptibility

COmplete Relaxation
Matrix Analysis

CORY-n

BOLD

Blood Oxygenation LevelDependent contrast (MRI)

CORY modification of
BR-n

COSS

BOSS

BimOdal Slice-Selective

COrrelation with Shift

Scaling

BP

BiPhasic

COSY

COrrelated SpectroscopY

BPP

Bloembergen/Purcell/
Pound (theory)

COSY-45

COSY with 45 mixing

pulse

BR-n

Burum-Rhim homonuclear
dipolar decoupling
sequence of n pulses

BSP

Bloch-Siegert Phase

BURP

Band-selective Uniform
Response Pure-phase
pulse

ADRF

Adiabatic Demagnetization
in the Rotating Frame

A.E.COSY

Alternative Exclusive
COSY

bTFE

balanced Turbo Field Echo

AFP

Adiabtic Fast Passage

BW

BandWidth

AHT

Average Hamiltonian
Theory

BWR

Bloch-Wangsness-Redfield
theory

AJCP

Adiabatic J Cross
Polarization

CA

Contrast Agent

AMCP

Amplitude-Modulated
Cross Polarization

ANGIO

MR ANGIOgraphy

APHH-CP

Adiabatic-Passage
Hartmann-Hahn Cross
Polarization

APT

Attached Proton Test

AQ

AcQuisition

ARP

Adiabatic Rapid Passage

ASIS

Aromatic Solvent-Induced
Shift

ASL
ASTM

Arterial Spin Labeling

American Society for
Testing and Materials

CAMELSPIN Cross-relaxation Appropriate for Minimolecules

Emulated by Locked SPINs
CBCA(CO)
Cb (i-1) and Ca (i-1), N(i),
NH
HN(i) 3D correl.
CBCANH
Cb (i,i-1) and Ca (i,i-1), N(i),
HN(i) 3D correl.
CCPPA
Coupled Cluster
Polarization Propagator
Approximation
CE
Contrast-Enhanced
CEST
CH-COSY

Chemical Exchange
Saturation Transfer
Carbon-Hydrogen
COrrelation SpectroscopY

COSYDEC

COSY with F1 DECoupling

COSYLR

COSY for Long-Range

couplings

CP

Cross Polarization, Circular

Polarization

CPD

Composite-Pulse
Decoupling

CPMAS

Cross Polarization MagicAngle Spinning

CPMG

Carr-Purcell-Meiboom-Gill
Sequence

CRAMPS

Combined Rotation And

Multiple Pulse
Spectroscopy

CRAZED

Correlated Spectroscopy
Revamped by Asymmetric
Z-gradient Echo Detection

CRINEPT

Cross-correlated Relaxationenhanced INEPT

CS

Contiguous Slice

CSA

Chemical Shift Anisotropy

CSCM

Chemical Shift Correlation

Map

CSI

Chemical Shift Imaging

CT

Constant Time

CW

Continuous Wave

CYCLCROP

Cyclic Cross Polarization

Cyclically Ordered Phase
Sequence

CHESS

CHEmical Shift Selective

Imaging Sequence

CYCLOPS

CHIRP

CYCLPOT

BroadBand,
as in decoupling

rf pulse with linear freq.

modulation

Cyclic POlarization
Transfer

CIDEP

DAC

Digital-to-Analog Converter

BDR

Broadband Dipolar
Recoupling

Chemically Induced Dynamic Electron Polarization

CIDNP

Direct Assignment Interconnection SpectroscopY

bEPI

Chemically Induced Dynamic Nuclear Polarization

DAISY

blipped EPI

CINE

DANTE

bFFE

movie-like MRI

balanced Fast-Field Echo

CISS

BIRD

BIlinear Rotation
Decoupling

Constructive Interference
Steady State

Delay Alternating with

Nutation for Tailored
Excitation

DAS

Dynamic Angle Spinning

CNR

NMR in Presence of an
Electric Direct Current

BASE
BB

BAsis imaging with

SElective-inversion
preparation

Contrast-to-Noise Ratio

DCNMR

BIRD/2

half BIRD, bilinear /2

pulse

COLOC

COrrelated Spectroscopy
via LOng-Range Coupling

DD

Dipole-Dipole

BLEW

A windowless multiplepulse decoupling sequence

COLOC-S

COLOC with Suppression

of one-bond correlations

DE

Dual Echo,
Driven Equilibrium

24

NMR Tables
Abbreviations and Acronyms Used in Magnetic Resonance
DECSY

Double-quantum Echo
Correlated Spectroscopy

DRAMA

DEFT

Driven Equilibrium Fourier

Transform

DREAM

DEPT

Distortionless Enhancement by Polarization

Transfer

DRESS

Dipolar Recovery At the

Magic Angle
Double-quantum Relay
Enhancement by Adiabatic
Mixing
Depth Resolved
Spectrosocpy

FA

Flip Angle

FADE

FASE Acq. with Double

Echo

FAIR

Flow-sensitive Alternating
Inversion Recovery

FASE

Fast Advanced Spin Echo

FAST

Fourier-Acquired STeady
State

DRIVE

DRIVen Equilibrium

DRYCLEAN

Diffusion-Reduced water
signals in spectroscopY of
moleCules moving sLowEr
thAN water

FASTMAP

FAST B0 Field MAPping for

shimming

FATE

FAst Turbo Echo

DSA

Data-Shift Acquisition

FC

DSC

Dynamic Susceptibility
Contrast

DSE

Dual Spin Echo

DTI

Diffusion Tensor Imaging

Discreet Isolation from

Gradient-Governed
Elimination of Resonances

DTRCF

Double Tilted Rotating

Coordinate Frame

DTSE

Double Turbo Spin Echo

DIPSI

Composite-pulse
Decoupling In the Presence
of Scalar Interactions

DUMBO

DISCO

DIfferences and Sums

within COSY

Decoupling Using MindBoggling Optimization

a numerically optimized
phase-modulated homonuc.
dipolar dec. sequence

DEPTH

spin-echo sequence for

spatial localization

DEPTQ

DEPT including quaternary

carbons

DFT

Discrete Fourier
Transformation

DICE

DIrect Connectivity
Experiment

DICOM

Digital Imaging and COmmunications in Medicine

DIGGER

DLB

Differential Line
Broadening

DWI

Diffusion-Weighted
Imaging

DNMR

Dynamic NMR

E-BURP

Excitation BURP pulse

D.NOESY

Direct cross-relaxation
NOESY

EC

Eddy Currents

E.COSY

Exclusive COrrelation
SpectroscopY

DNP

Dynamic Nuclear
Polarization

DOC

Double COnstant-Time
sequence

DOPT

Dipolar Order Polarization

Transfer

ECO-WURST WURST decoupling with

Elimination of Cycling
Oscillations
EFG
Electric Field Gradient
EM

Exponential Multiplication

Flow Compensation
FC2D_ANGIO Flow-Compensated timeof-flight 2D ANGIOgraphy
FE
Field Echo, Frequency
Encoding
FFE
Fast Field Echo
FFLG

Flip-Flop Lee-Goldburg
decoupling

FFT

Fast Fourier Transform

FGRE

Fast Gradient-Recalled
Echo

FID

Free Induction Decay

FIDS

FItting of Doublets and

Singlets

FieldMap

B0 Field Mapping for

localized shimming

FIRFT

Fast Inversion-Recovery
Fourier Transform

FISP

Fast Imaging with Steadystate Precession

FL2D_ANGIO FLow-sensitive
2D ANGIOgraphy
FLAIR

FLuid Attenuation
Inversion-Recovery

DOR

Double-Orientation
Rotation

EMF

ElectroMagnetic Field
ElectroMotive Force

FLASH

DOSY

Diffusion-Ordered
SpectroscopY

Fast Low-Angle SHot

imaging

ENDOR

Electron-Nuclear DOuble
Resonance

FLOCK

DOUBTFUL

Double Quantum
Transition for Finding
Unresolved Lines

Long-range HETCOR using

3 BIRD pulses

ENMR

Electrophoretic NMR

FLOPSY

EPI

Echo-Planar Imaging

EPR

Electron Paramagnetic
Resonance

DPFGSE

Double Pulsed Field

Gradient Spin Echo

DQ

Double Quantum

EPS

Echo-Planar Spectroscopy

Double Quantum
Coherence

ES, ESP

Echo Spacing

E-SHORT

Enhanced SHORT
repetition MRI

DQC

Flip-Flop Spectroscopy
FLOW_MAP Quantitative
Flow MAPping and
PC-angiography
FMP
Fast MultiPlanar
fMRI

functional MRI

FOCSY

FOldover-Corrected
SpectrospcopY

FONAR

Field-focusing MRI

FOV

Field Of View

DQF

Double Quantum Filter

DQF-COSY

Double Quantum Filtered

COSY

ESR

Electron Spin Resonace

E.TACSY

Exclusive TACSY

DQSY

Double-Quantum COSY

FPT

Finite Perturbation Theory

DQ/ZQ

Double Quantum/Zero
Quantum Spectroscopy

EXORCYCLE 4-step phase cycle for spin

echoes

FR

Frequency Encoding

EXSY

FS

Fat Saturation, Fast Scan

EXchange SpectroscopY

25

NMR Tables
Abbreviations and Acronyms Used in Magnetic Resonance
FSE

Fast Spin Echo

HCANNH

Frequency-Switched LeeGoldburg a homonuc.

dipolar dec. scheme

Ha(i ), Ca(i ), N(i ), HN(i )

3D correl.

HORROR

FSLG

double-quantum HOmonucleaR ROtary Resonance

(H)CC(CO)
NH

Ca,b,...(i ), N(i +1), HN(i +1)

3D correl.

HQQC

Heteronuclear QuadrupleQuantum Correlation

FSPGR

Fast SPoiled GRadient

Echo

HR

High Resolution

HRPA

Higher Random Phase

Approximation

HS

HomoSpoil

HSL

Heteronuclear Spin Lock

HSQC

Heteronuclear SingleQuantum Coherence

HTQC

Heteronuclear TripleQuantum Correlation

I-BURP

Inversion BURP pulse

ICE

Indirect Connectivity
Experiment

IDESS

Improved DEpth Selective

single surface coil
Spectroscopy

IDR

Inverted Direct Response

IEPI

Interleaved EPI

IFT

Inverse FT

IGLO

Individual Gauge for

different Localized Orbitals

FWHM

Full (line) Width at Half

Maximum

GARP

Globaly Optimized Alternating Phase Rectangular

Pulses

GE

Gradient Echo

GEFC

Gradient Echo with Flow

Compensation

gem-COSY

geminal-filtered COSY

GES

Gradient-Echo
Spectroscopy

HCCH-COSY Ha(i ), Ca(i ), Hb(i )

3D correl.
HCCHtotal correlation of sideTOCSY
chain H and C
HDQC
Heteronuclear DoubleQuantum Correlation
HEED
Hahn spin-Echo ExtendeD
sequence
HET2DJ
HETeronuclear
2D J-correlated
HETCOR
HETeronuclear CORrelation
Spectroscopy
HETLOC
HETeronuclear LOng-range
Couplings
HEHAHA
HEteronuclear HArtmann
HAhn

GFE

Gradient Field Echo

HMBC

GRASE

GRAdient and Spin Echo

Heteronuclear MultipleBond Correlation

GRASP

GRadient-Accelerated
SPectroscopy

HMQ

Heteronuclear MultipleQuantum

HMQC

Heteronuclear MultipleQuantum Coherence

HMSC

Heteronuclear Multipleand Single-bond

Correlation

INADE-
QUATE

Incredible Natural Abudance DoublE QUAnatum

Transfer Experiment

INAPT

HNCA

HN(i ), N(i ), Ca(i ) and

Ca(i -1) 3D shift correlation

INEPT with selective 1H

excitation

INDOR

HNCA-J

3D HNCA to measure
3
J (HN,Ha)

INternuclear DOuble
Resonance

INEPT

Insensitive Nuclei
Enhanced by Polarization
Transfer

INEPT+

INEPT with refocusing period for in-phase multiplets

INEPT-R

INEPT Refocused for 1Hdec. spectra

INSIPID

INadequate Sensitivity
Improvement by Proton
Indirect Detection

IntraGateFLASH

Cardiac and respiration

cine MRI with retrospective (trigger-free) gating

INVERSE

H, X correlation via 1H
detection

IPAP

In-Phase Anti-Phase
(in 2D)

IR

Inversion-Recovery

IRMA

Iterative Relaxation Matrix

Analysis

ISECR

In-phaSE CRoss peaks

(method)

FT

Fourier Transform

FUCOUP

FUlly Coupled
Spectroscopy

GRASS

Gradient-Recalled Acquisition in the Steady State

GRE

Gradient-Recalled Echo

GRECCO

GRadient-Enhanced
Carbon COupling

GROESY
GROPE

Gradient-Enhanced
Selective 1D ROESY
Generalized compensation
for Resonance Offset and
Pulse length Errors

GS

Gradient Spectroscopy

gs- ...

gradient-selected ... (e.g.

gs-COSY)

H,X-COSY

H,X shift correlation

(X-detected)

HASTE

Half-Fourier Acquisition
Single-shot Turbo spin
Echo

HBHA
(CBCA CO)
NH
HCACO

Hb(i -1) and Ha(i -1), N(i ),

HN(i ) 3D correl.
Ha(i ), Ca(i ), C'O(i )
3D correl.

HCACON

Ha(i ), Ca(i ), C'O(i ), N(i +1)

4D correl.

HCA(CO)N

Ha(i ), Ca(i ), N(i +1)

3D correl.

HCA(CO)
NNH

Ha(i ), Ca(i ), N(i +1),

HN(i +1) 4D correl.

26

HN(CA)NNH HN(i ), N(i ), N(i +1) and

N(i -1) 3D correl.
HN(CA)CO HN(i ), N(i ), C'O(i ), and
C'O(i -1) 3D shift correlation
H(N)CACO HN(i ), Ca(i ), C'O(i )
3D shift correlation
HNCAHA
HN(i ), N(i ), Ca(i ), Ha(i )
4D shift correlation
HNCO
HN(i ), N(i ), C'O(i -1)
3D shift correlation
HN(CO)CA HN(i ), N(i ), Ca(i -1)
3D shift correlation
H(N)COCA HN(i +1), C'O(i ), Ca(i )
3D shift correlation
HN(CO)
HN(i +1), N(i +1), Ca(i ),
CAHA
Ha(i ) 4D shift correlation
HOESY
Heteronuclear Overhauser
Effect SpectroscopY
HOHAHA
HOmonuclear HArtmannHAhn Spectroscopy

NMR Tables
Abbreviations and Acronyms Used in Magnetic Resonance
ISIS
IST
IVIM

Image-Selected In-vivo
Spectroscopy (single-voxel)
Irreducible Spherical
Tensor
IntraVoxel Incoherent
Motion

MGE

Multiple Gradient Echo

MSOFT

MINIP

MINinmum Intensity
Projection

MultiSlice Off-resonance
FaT Suppression

MSP

Multiple Sensitive Point

MIP

Maximum Intensity
Projection

MSPGSE

Multiple-Stepped PGSE

MT

MLEV

Magnetization Transfer

M. Levitts CPD sequence

MTC

MLM

Maximum Likelihood
Method

Magnetization Transfer
Contrast

JCP

J Cross-Polarization

J-mod

J modulation

JR

Jump-and-Return
sequence (90y - -90-y)

MTSA

MOTSA

Multiple Overlapping Thin

Slab(Slice) Acquisition

Multiple Thin-Slab
Acquisition

J-res

J-resolved 2D

MUSIC

MP

MUltiplicity-Selective Inphase Coherence transfer

LAS

Laboratory Axis System

Multiple Pulse, MultiPlanar,

Magnetization-Prepared

MVS

LASE

Low-Angle SE

MPFn

Multiple Volume
Spectroscopy

LB

Line Broadening (via EM)

NEDOR

LG

Lorentz-Gauss window
function

Multiple-Pulse Decoupling
with Phase and Frequency
Switching with n offsets

MP-GR

Nuclear Electronic DOuble

Resonance

NERO

LIS

Lanthanide Induced Shift

MultiPlanar Gradient-Recalled Acq. in Steady State

LORG

MPR

Nonlinear Excitation with

Rejection on Resonance

Local ORiGin

MultiPlanar Reconstruction

NEWS

LOcalized SpectroscopY

NEX

Number of EXcitations

LP

Linear Polarization, Linear

Prediction

Magnetization-Prepared
RApid Gradient Echo
(MP-GRE)

Narrow-gap non-Excitation
for Water Suppression

LOSY

MP-RAGE

NMR

Nuclear Magnetic
Resonance

LPSVD

NOE

Nuclear Overhauser Effect

NOE-DIFF

NOE-DIFFerence
spectroscopy

NOESY

NOE-based 2D shift
correlation

NOVEL

Nuclear Orientation Via

Electron spin Locking

NPW

No Phase Wrap

NQCC

Nuclear Quadrupole
Coupling Constant

NQR

Nuclear Quadrupole
Resonance

NQS

Non-Quaternary
Suppression

MQ

Multiple-Quantum

Linear Prediction using

Singular Value
Decomposition

MQC

Multiple-Quantum
Coherence

LSR

MQF

Lanthanide Shift Reagent

Multiple-Quantum Filter

LUT

MQHPT

LookUp Table

MAGROFI

Magnetization Grid
Rotating-Frame Imaging
Multiple Analysis by
Reduction of Cross peaks
and Ordering of Patterns in
an Overdetermined Library
Organization

Multiple-Quantum
Heteronuclear Polarization
Transfer

MQS

Multiple-Quantum
Spectroscopy

MR

Magnetic Resonance

MRA

MR Angiography

MREV-n

Mansfield-Rhim-EllemanVaughan homonuc. dipolar

dec. cycle of n pulses

MRV

MR Venography

MRI

Magnetic Resonance
Imaging

NSPECT

Non-localized
SPECTroscopy

OBTUSE

Offset Binomial Tailored

for Uniform Spectral
Excitation

MARCO
POLO

MARDIGRAS

Matrix Analysis of Relaxation for DIstance GeometRy

of an Aqueous Structure

MARF

Magic Angle in the

Rotating Frame

MAS

Magic-Angle Spinning

MRS

MASS

Magic-Angle Sample
Spinning

Magnetic Resonance
Spectroscopy

MRSI

MAST

Motion Artifact
Suppression Technique

Magnetic Resonance
Spectroscopic Imaging

OCS

MRT

Optimized Cosine-Sine
pulse

MDEFT

Modified Driven
Equilibrium FT method

Magnetic Resonance
Tomography

ODMR

MS

MultiSlice

Optically Detected
Magnetic Resonance

ME

MultiEcho

mSENSE

modified SENSE

OS

Overcontiguous Slices

MS-EPI

MultiShot EPI

OSIRIS

MSHOT-n

Magic Sandwich HighOrder Truncation homonuc. dipolar decoupling

sequence with n TREV-4
sandwiches

Outer-Volume-Suppressed
Image-Related In vivo
Spectroscopy a modification of ISIS

PACE

Prospective Acquisition
CorrEction

PAR

Phase-Alternated Rotation
of magnetization

MEDUSA

Technique for the

Determination of Dynamic
Structures

MEM

Maximum Entropy Method

MEMP

MultiEcho MultiPlanar

MESS

MultiEcho Single Shot

MFISP

Mirrored FISP (PSIF)

MSME

MultiSlice MultiEcho
(T2 mapping)

27

NMR Tables
Abbreviations and Acronyms Used in Magnetic Resonance
PARACEST

PARAmagnetic Chemical
Exchange Saturation
Transfer

PAS

Principal Axis System

PC

Phase Contrast

PCA

Phase Contrast Angiography

PRFT

Partially Relaxed Fourier

Transform

PROPELLER Periodically Rotated Overlapping ParallEL Lines with

Enhanced Reconstruction
PS
Partial Saturation
PS-COSY

RELAY

Relayed Correlation
Spectroscopy

REPAY

Reverse Editing of Protons

According to multiplicitY

REREDOR

Rotor-Encoded REDOR

REST

REgional Saturation
Technique

Phase-Sensitive COSY

P.COSY

Purged COSY

PSD

Phase-Sensitive Detection

RF

Radio Frequency

PD

Proton Density

PSIF

RFDR

RF-Driven Recoupling

PDLF

Proton-Detected Local
Field

mirrored FISP
(SE acquisition)

PT

RF-FAST

Polarization Transfer

RF-spoiled FAST

PE

Phase Encoding

PW

RFOV

Pulse Width

Rectangular FOV

P.E.COSY

Primitive E.COSY, Purged

Exclusive COSY

PWI

RICE

Perfusion-Weighted
Imaging

Rapid Imaging using Composite Echo

PEDRI

Proton-Electron Double
Resonance Imaging

RIDE

RIng Down Elimination

Quality Factor (of RF

coil/circuit) Quantitative
... (e.g. QMRI, QCSI)

RINEPT

Reverse INEPT

RISE

Rapid Imaging using Spin

Echo

RMSD

Root-Mean-Square
Deviation

PELF

Proton-Encoded Local Field

PENDANT

Polarization Enhancement
During Attached Nucleus
Testing

QF

Quadrupole moment/Field
gradient (interaction or
relaxation mechanism)

PEP

Preservation of Equivalent
Pathways

Q Flow

Flow Quantification

ROAST

QPD

PFG

Pulsed Field Gradient

Quadrature Phase
Detection

Resonant Offset Averaging

in the STeady State

RODI

PFGSE

Pulsed Field Gradient Spin

Echo

QUEST

QUick Echo Split Imaging

Technique

ROtatin-grame relaxation
Dispersion Imaging

ROE

PGSE

Pulsed Gradient Spin Echo

QUIPSS

PISEMA

Polarization Inversion with

Spin Exchange at the
Magic Angle

QUantitative Imaging of
Perfusion using a Single
Subtraction

Rotating-frame Overhauser
Effect

ROESY

ROE-based 2D shift
correlation

RAM

Rapid Acquisition Matrix

ROI

Region Of Interest

RARE

Rapid Acquisition
Relaxation Enhanced

ROPE

Respiratory Ordered PE

ROTO

ROESY-TOCSY Relay

RAREst

RARE with short tE using

slew-rate-optimized
gradients

RPA

Random Phase
Approximation

RR

Rotational Resonance

RAREVTR

RARE with Variable TR

(simultaneous T1 & T2
mapping)

RSSARGE

RF-Spoiled SARGE

RT

Respiratory Trigger

RUFIS

Rotating UltraFast Imaging

Sequence

SA

Shielding Anisotropy

SAR

Specific Absorption Rate

(RF)

SARGE

Spoiled steady-state
Acquisition with Rewinded
Gradient Echo

SAT

SATuration

SB

Sine-Bell window function

SC

Scalar Coupling

S.COSY

COSY with shift Scaling

in F1

SCT

SCan Time

SCUBA

Stimulate Cross peaks

Under Bleached Alphas

SD

Spin Dipolar

PITANSEMA Polarization Inversion Time

Averaged Nutation Spin
Exchange at the Magic
Angle
PJR
Power-adapted Jump and
Return
PMFG

Pulsed Magnetic Field

Gradient

PMLG

Phase-Modulated
Lee-Goldburg dipolar
decoupling

PMRFI

Phase-Modulated RotatingFrame Imaging

POF

Product Operator
Formalism

POMMIE

Phase Oscillations to
MaxiMIze Editing

POST

Permutationally OffsetSTabilized

RASE

Rapid Acquisition Spin

Echo

RBW

Receiver BandWidth

RCF

Rotating Coordinate Frame

RCT

Relayed Coherence
Transfer

RE

Rapid Excitation (MRI)

REAPDOR

Rotational Echo Adiabatic

Passage DOuble
Resonance

RE-BURP

Refocused Band-selective
Uniform Response Pure
phase
Multistep RElayed
Coherence Spectroscopy

PRE

Proton Relaxation
Enhancement

Presat

Presaturation (usually of
solvent)

RECSY

Point-RESolved
Spectroscopy

REDOR

PRESS

28

Rotational Echo DOuble

Resonance

NMR Tables
Abbreviations and Acronyms Used in Magnetic Resonance
SDDS

Spin Decoupling
Difference Spectroscopy

SINGLE
PULSE

SINGLE PULSE-acquire
spectroscopy

SR

Saturation-Recovery

SDEPT

Selective DEPT

SIS

Substituent-Induced Shift

SRP

Self-Refocusing Pulse

SE

Spin Echo

SJR

Slice Selection (gradient),

Single Slice

SECSY

Spin-Echo Correlated
SpectroscopY

Second-order Jump and

Return

SS

SKEWSY

SSB

Shifted Sine-Bell window

function

SEDOR

Spin-Echo DOuble
Resonance

Skewed Exchange
SpectroscopY

SL

Spin-Lock pulse

SSFP

Steady-State Free
Precession

SEDRA

Simple Excitation for

Dephasing of Rotational
echo Amplitudes

SLF

Separated Local Field

SSFSE

Single-Shot FSE

SLITDRESS

SLIce inTerleaved Depth

REsolved Surface coil
Spectroscopy

SSI

Solid State Imaging

SSMP

Single-Slice Multiple-Phase

ssNMR

solid-state NMR

SSTSE/T2

Single-Shot TSE with T2

weighting

ST

Saturation Transfer, Slice

Thickness

STAGE

Small Tip Angle GE

STE

STimulated Echo

STEAM

STimulated Echo Acquisition Mode for imaging

STEP

STE Progressive Imaging

STERF

Steady-State TEchnique
with Refocused FID

STIR

Short T1 InversionRecovery

STREAM

Suppressed Tissue with

REfreshment Angiography
Method

STUD

Sech/Tanh Universal
Decoupling an adiabatic
decoupling scheme

SEDUCE

SElective Decoupling
Using Crafted Excitation

SEFT

Spin-Echo Fourier
Transform Spectroscopy
(with J modulation)

SELCOSY

SELective COSY

SELTICS

Sideband ELimination by
Temporary Interruption of
the Chemical Shift

SELINCOR

SElective INverse
CORrelation

SELINQUATE SELective INADEQUATE

SELRESOLV SELective RESolution of
C,H Coupling
SEMS
Spin-Echo MultiSlice
SEMUT

Subspectral Editing
Using a
MUltiple-Quantum Trap

SENSE

SENSitivity Encoding

sEPI

spiral EPI

SEPT

Selective INEPT

SERF

SElective ReFocussing

SESAM

SEmi-Selective Acquisition
Modulated (Decoupling)

SLOPT

Spin-LOcking Polarization
Transfer

SMART

Shimadzu Motion Artifact

Reduction Technique

SMASH

Short Minimum Angle

SHot, SiMultaneous
Acquisition of Spatial
Harmonics

SNR or S/N Signal-to-Noise Ratio

SOPPA
Second-Order Polarization
Propagator Approach
SORS/STC Slice-selective Off-Resonance Sinc Pulse / Saturation Transfer Contrast
SPACE
SPAtial and Chemical-Shift
Encoded Excitation
SPAIR
SPectral Selection Attenuated Inversion Recovery
SPECIFIC-CP SPECtrally Induced
Filtering In Combination
with Cross Polarization
SPEED
Swap PhasE-Encoded Data
SPGR

SPoiled Gradient-Recalled

SPI

Selective Population
Inversion

SPIDER

SUBMERGE SUppression By Mistuned

Echo and Repetitive
Gradient Episodes
SUSAN

Steady-state Projection
Imaging with Dynamic
Echo Train Readout

Spin decoupling employing

Ultra-broadband inversion
sequences generated via
Simulated ANnealing

SPIO

SWATTR

Selective Water Attenuation by T2 and T1 Relaxation

Selective HEteronuclear
CORrelation

SuperParamagnetic Iron
Oxide

SPIR

SVS

Single-Volume
Spectroscopy

SHORT repetition
techniques

Spectral Presaturation
Inversion-Recovery

SPIRAL

MRI with SPIRAL k-space

scan

T1 ...

T1-weighted ... (method)

T1W

T1-Weighted

SPRITE

Single-Point Ramped Imaging with T1 Enhancement

T2 ...

T2-weighted ... (method)

T2W

T2-Weighted

Selective Population
Transfer

T2*W

T2*-Weighted

TACSY

TAylored Correlation
SpectroscopY

TANGO

Testing for Adjacent

Nuclei with a Gyration
Operator

SFAM

Simultaneous Freq. and

Ampl. Modulation

SFORD

Single Frequency OffResonance Decoupling

SGSE

Steady-Gradient Spin-Echo

SHECOR
SHORT
SI

Spectroscopic Imaging

SIAM

Simultaneous acq. of
In-phase and Antiphase
Multiplets

SIP

Saturation Inversion
Projection

SIMBA
SINEPT

SPT
SQ

Single-Quantum

Selective Inverse MultipleBond Analysis

SQC

Single-Quantum
Coherence

SINE-dependent PT

SQF

Single-Quantum Filter

29

NMR Tables
Abbreviations and Acronyms Used in Magnetic Resonance
TART

Tip Angle Reduced

T1 Imaging

TrueFISP

TD

Trigger Delay,
Time Difference

TS

Time of Saturation

TSE

TCF

Time Correlation Function

TSETSE

TE

Time delay between excitation and Echo maximum

TEDOR

Transferred-Echo DOuble
Resonance

TEI

TE Interleaved

TF

Turbo Factor

TFE

Turbo Field Echo

TGSE

Turbo Gradient Spin Echo

THRIVE

T1W High-Resolution Isotropic Volume Examination

TI

Time following Inversion

TIR

Turbo IR

TMR

Topical Magnetic
Resonance

TOBSY

TOtal through-Bond
correlation SpectroscopY

WFOP

Water Fat Opposed Phase

WFS

Water Fat Separation

(Shift Difference)

Turbo Spin Echo

WHH-n

double-resonance TwoSpin Effect for correlation

spectroscopy

WAHUHA dec. cycle of n

pulses

WIM-n

Windowless Isotropic Mixing dec. cycle of n pulses

TSR

Total SR

WURST

TurboFLASH

FLASH sequence during

one IR period

U-BURP

Universal BURP pulse

Wideband, Uniform Rate,

and Smooth Truncation
an adiabatic decoupling
sequence

UE

Unpaired Electron
(relaxation mechanism)

XCORFE

H, X CORrelation using a
Fixed Evolution time

UFSE

UltraFast SE

XD-NOESY

eXchange-Decoupled
NOESY

UNCOSY

UNiform excitation COSY

X-FILTER

USPIO

UltraSmall Paramagnetic
Iron Oxide

Selection of 1H-1H correlation when both H are

coupled to X

UTE

Ultra-short TE radial scan

UTSE

Ultra-short TSE

X-HALFFILTER

VAPRO

VAriable PROjection
method

Selection of 1H-1H correlation when one H is

coupled to X

Z-COSY

Z-filtered cosy

Z-FILTER

pulse sandwich for elimination of signal components

with dispersive phase

FISP with balanced

gradient waveform

TOCSY

TOtal Correlation
SpectroscopY

VAS

Variable Angle Spinning

VE

Velocity-Encoded

TOF

Time-Of-Flight

VEC

Truncated NOE

Velocity-Encoded Cine
(MRI)

ZECSY

TOE

Zero-Quantum-Echo
Correlation SpectroscopY

TONE

Tilt-Optimized
Nonsaturated Excitation

VEMP

Variable-Echo MultiPlanar

ZIP

VENC

Velocity ENCoding value

Zero-fill Interpolation
Processing

TORO

TOCSY-ROESY Relay

VEST

ZQ

Zero Quantum

TOSS

TOtal Suppression of
Sidebands

Volume Excitation
Stimulated echoes

ZQC

Zero-Quantum Coherence

ZQF

Zero-Quantum Filter

TPPI

Time-Proportional Phase
Incrementation

TPPM

ZZSpectroscopy

Selection of coherences
involving ZZ or longitudinal
two-spin order

ZZZSpectroscopy

selection of coherences
involving longitudinal 3-spin
order

VIGRE

Volumetric Interpolated
GRadient Echo

VOI

Volume Of Interest

Two-Pulse Phase
Modulation

VOSING

VOlume-selective Spectral
editing

TPR

Time and Phase Reversal

VOSY

TQ

Triple-Quantum

VOlume-Selective
SpectroscopY

TQF

Triple-Quantum Filter

VPS

Volumes Per Segment

-COSY

TR

Time for Repetition of

excitation

VSOP

Very Small superparamagnetic iron Oxide Particles

COSY with low-angle

mixing pulse

-COSY

T/R

Transmit/Receive

WAHUHA

TRAPDOR

TRAnsfer of Populations in
DOuble Resonance

WAugh-HUber-HAeberlen
Sequence

pseudo-COSY using
incremented freq.-
selective excitation

WALTZ

TRCF

Tilted Rotating Coordinate

Frame

CPD Sequence Containing

the Elements 1-2-3

TREV-n

Time-REVersal echo
sequence of n pulses for
homonuc. dipolar dec.

WATERGATE

WATER suppression
through GrAdient Tailored
Excitation

WATR

Water Attenuation by
Transverse Relaxation

WEFT

Water Eliminated Fourier

Transform

WET

Water suppression Enhanced through T1 effects

TRNOE

TRansferred NOE

TROSY

Transverse Relaxation
Optimized SpectroscopY

T-ROESY

Transverse ROESY

30

NMR Tables
Symbols for NMR and Related Quantities*
Roman alphabet

L
mj

Angular momentum
Eigenvalue of j z (magnetic component
quantum number)

mtot

Total magnetic component quantum number

for a spin system (eigenvalue of jj z)

mtot(X)

Total magnetic component quantum

number for X-type nuclei

Mo

Equilibrium macroscopic magnetization

per unit volume in the presence of Bo
Components of macroscopic magnetization
per volume

a or A

Hyperfine (electron-nucleus) coupling

constant

Aq(l,m)

The mth component of an irreducible

tensor of order l representing the nuclear
spin operator for an interaction of type q

Magnetic field (strictly the magnetic flux

density or magnetic induction)

Bo

Static magnetic field of an NMR

spectrometer

Mx, My, Mz

B1, B2

Radiofrequency magnetic fields associated

with frequencies 1, 2

Mn

BL

Local magnetic field of random field or

dipolar origin

nth moment of spectrum (M2 = second

moment, etc.)

C
CX

Spin-rotation interaction tensor

Spin-rotation coupling constant of
nuclide X

D
Di,j

Dipolar interaction tensor

Dipolar coupling constant between
nuclei (i and j), in Hz

DC
DP
E
F
F1, F2 or f1, f2

Nuclear receptivity relative to that of 13C

Nuclear receptivity relative to that of 1H
Electric field strength
Spectral width
The two frequency dimensions of a
two-dimensional spectrum

FG

Nuclear spin operator for a group, G,

of nuclei

FG

Magnetic quantum number associated

^
with FG
Nuclear or electronic g factor
(Land splitting factor)

g
G

H
H i,j
j
j+, j

Magnetic field gradient amplitude

Hamiltonian operator
Matrix element of Hamiltonian operator
Nuclear spin operator for nucleus j
Raising and lowering spin operators
for nucleus j

n, n

Populations of the and spin states

Total number of nuclei of a given type

per unit volume in the sample

Electric field gradient tensor in units of the

elementary charge

eQ

Nuclear quadrupole moment, Q is in m2 and

e is the elementary charge in C

RX
1

Spin-lattice (longitudinal) relaxation rate

constant for nucleus X

RX
2

Spin-spin (transverse) relaxation rate

constant for nucleus X

RX
1p

Longitudinal relaxation rate constant for

nucleus X in the reference frame rotating
with B1

Signal intensity

Electron (or, occasionally, nuclear) spin

operator; cf.

t1, t2

Time dimensions for two-dimensional NMR

Tc

Coalescence temperature under chem.

exchange for signals in an NMR spectrum

TX
1

Spin-lattice (longitudinal) relaxation time

of the X nucleus

TX
2

Spin-spin (transverse) relaxation time

of the X nucleus
Net dephasing time for Mx or My

*
T2

Ij

Magnetidc quantum number associated

with j

TX
1p

Longitudinal relaxation time for the X nucleus

in the reference frame rotating with B1

Indirect coupling tensor

JAB

Spin-spin coupling constant for nuclei

A and B through n bonds in Hz
Spectral density of fluctuations at angular
frequency

Td
Ta c

Pulse (recycle) delay

Acquisition time

Tq(l,m)

The mth component of an irreducible

tensor of order l representing the strength
of an interaction of type q

J()
n

KAB

Reduced nuclear spin-spin coupling

constant K AB = 42JAB/hAB) in T 2J 1

* IUPAC Recommendations: Magnetic Resonance in Chemistry, Vol. 36, 145-149 (1998)

31

NMR Tables
Symbols for NMR and Related Quantities*
V

Electric field gradient tensor. V = eq,

where e is the elementary charge

Frequency of primary RF magnetic

field B1 (excitation, detection)

Elements of Cartesian electric field

gradient tensor

Frequency of secondary RF magnetic

field B2 (decoupling)

Wo, W1, W2

Relaxation rate constants

(transition probabilities per time) between
energy levels differing by 0, 1 and 2 in mtot

Wrs

Transition probability between spin states

r and s

Normalized resonance frequency

for nucleus X relative to H for
tetramethylsilane (TMS) at the same
BO field; x = 100 x /H (TMS)

ij

j
ll ,

Density matrix
Density operator
^
Element of matrix representation of
Shielding tensor
(Isotropic) shielding constant of nucleus j

Greek alphabet

Nuclear spin wavefunction

(eigenfunction of z) for the
mI = + state of a spin- nucleus

The Ernst angle (for optimum sensitivity)

^

Nuclear spin wavefunction

(eigenfunction of z) for the
mI = state of a spin- nucleus

Components of shielding tensor parallel

and perpendicular to the symmetry axis
Reduced density operator
(i) Time between RF pulses or recovery time
following inversion
(ii) lifetime in dynamic NMR studies

X
X

Magnetogyric ratio of nucleus X

Chemical shift (for the resonance) of
nucleus of element X, usually in ppm

Correlation time for molecular motion,

especially for isotropic molecular tumbling

Population difference between nuclear

states (no at Boltzmann equilibrium)

1/2

d
null

Change or difference in
Full width in frequency units of a
resonance line at half-height

Dwell time for data sampling

Recovery time leading to null Mz
after a 180 pulse

p
sc

Anisotropy in [ = zz - (xx + YY)]

(i) Susceptibility anisotropy ( = ll - );
(ii) difference in electronegativities

Pulse duration
Correlation time for relaxation by the scalar
mechanism
Correlation time for spin-rotation relaxation

Permittivity of the vacuum

Anisotropy in shielding, expressed
as zz - iso

sr
II ,

(i) Nuclear Overhauser enhancement;

(ii) tensor asymmetry factor; (iii) viscosity

(i) Magnetic susceptibility;

(ii) nuclear quadrupole coupling constant
( = e qZZQ/h)

Skew of a tensor
Angle, especially for that between a given
vector and Bo

j, o, 1,2

As for j, o, 1, 2 but in angular

frequency units (rad/s)

(i) Magnetic dipole moment (component z

along Bo); (ii) electric dipole moment

o
B
N

Permeability of the vacuum

Bohr magneton (earlier e)
Nuclear magneton (earlier N)
Larmor or resonance frequency of nucleus j
(in Hz)

(i) Spectrometer operating frequency;

(ii) Basic Larmor or resonance frequency
for a given isotope

1, 2

Correlation times for molecular tumbling

parallel and perpendicular to the symmetry
axis

Span of a tensor
Angular frequency of RF fields B1, B2

* IUPAC Recommendations: Magnetic Resonance in Chemistry, Vol. 36, 145-149 (1998)

32

NMR Tables
H Chemical Shifts for Common Contaminants in Deuterated Solvents

Proton

mult., J

CDCl3 (CD3)2CO (CD3)2SO

C6D6

residual solvent H
7.26
2.05
2.50
7.16
H2O
s
1.56
2.84 a
3.33 a
0.40
acetic acid
CH3
s
2.10
1.96
1.91
1.55
acetone
CH3
s
2.17
2.09
2.09
1.55
acetonitrile
CH3
s
2.10
2.05
2.07
1.55
benzene
CH
s
7.36
7.36
7.37
7.15
t-butanol
CH3
s
1.28
1.18
1.11
1.05

OHc
s
4.19
1.55
t-butyl methyl ether
CCH3
s
1.19
1.13
1.11
1.07

OCH3
s
3.22
3.13
3.08
3.04
BHTb
ArH
s
6.98
6.96
6.87
7.05

OHc
s
5.01
6.65
4.79

ArCH3
s
2.27
2.22
2.18
2.24

ArC(CH3)3
s
1.43
1.41
1.36
1.38
chloroform
CH
s
7.26
8.02
8.32
6.15
cyclohexane
CH2
s
1.43
1.43
1.40
1.40
1,2-dichloroethane
CH2
s
3.73
3.87
3.90
2.90
dichloromethane
CH2
s
5.30
5.63
5.76
4.27
diethyl ether
CH3
t, 7
1.21 1.11
1.09
1.11

CH2
q, 7
3.48
3.41
3.38
3.26
diglyme
CH2
m
3.65
3.56
3.51
3.46

CH2
m
3.57
3.47
3.38
3.34

OCH3
s
3.39
3.28
3.24
3.11
1,2-dimethoxyethane
CH3
s
3.40
3.28
3.24
3.12

CH2
s
3.55
3.46
3.43
3.33
dimethylacetamide
CH3CO
s
2.09
1.97
1.96
1.60

NCH3
s
3.02
3.00
2.94
2.57

NCH3
s
2.94
2.83
2.78
2.05
dimethylformamide
CH
s
8.02
7.96
7.95
7.63

CH3
s
2.96
2.94
2.89
2.36

CH3
s
2.88
2.78
2.73
1.86
dimethylsulfoxide
CH3
s
2.62
2.52
2.54
1.68
dioxane
CH2
s
3.71
3.59
3.57
3.35
ethanol
CH3
t, 7
1.25
1.12
1.06
0.96

CH2
q, 7d
3.72
3.57
3.44
3.34

OH
sc,d
1.32
3.39
4.63
ethyl acetate
CH3CO
s
2.05
1.97
1.99
1.65

CH2CH3
q, 7
4.12
4.05
4.03
3.89

CH2CH3
t, 7
1.26
1.20
1.17
0.92
ethyl methyl ketone
CH3CO
s
2.14
2.07
2.07
1.58

CH2CH3
q, 7
2.46
2.45
2.43
1.81

CH2CH3
t, 7
1.06
0.96
0.91
0.85
ethylene glycol
CH
se
3.76
3.28
3.34
3.41
greasef
CH3
m
0.86
0.87
0.92

CH2
br s
1.26
1.29
1.36
n-hexane
CH3
t
0.88
0.88
0.86
0.89

CH2
m
1.26
1.28
1.25
1.24
HMPAg
CH3
d, 9.5
2.65
2.59
2.53
2.40
methanol
CH3
sh
3.49
3.31
3.16
3.07

OH
sc,h
1.09
3.12
4.01
nitromethane
CH3
s
4.33
4.43
4.42
2.94
n-pentane
CH3
t, 7
0.88
0.88
0.86
0.87

CH2
m
1.27
1.27
1.27
1.23
Reprinted with permission from: J. Org. Chem. 1997 62, 7512-7515
,

CD3CN

CD3OD

1.94
2.13
1.96
2.08
1.96
7.37
1.16
2.18
1.14
3.13
6.97
5.20
2.22
1.39
7.58
1.44
3.81
5.44
1.12
3.42
3.53
3.45
3.29
3.28
3.45
1.97
2.96
2.83
7.92
2.89
2.77
2.50
3.60
1.12
3.54
2.47
1.97
4.06
1.20
2.06
2.43
0.96
3.51
0.86
1.27
0.89
1.28
2.57
3.28
2.16
4.31
0.89
1.29

3.31
4.87
1.99
2.15
2.03
7.33
1.40

4.79

1.15
3.20
6.92

1.21
3.22

2.21
1.40
7.90
1.45
3.78
5.49
1.18
3.49
3.61
3.58
3.35
3.35
3.52
2.07
3.31
2.92
7.97
2.99
2.86
2.65
3.66
1.19
3.60

D2O

2.08
2.22
2.06
1.24

1.17
3.56
3.67
3.61
3.37
3.37
3.60
2.08
3.06
2.90
7.92
3.01
2.85
2.71
3.75
1.17
3.65

2.01
4.09
1.24
2.12
2.50
1.01
3.59
0.88
1.29
0.90
1.29
2.64
3.34

2.07
4.14
1.24
2.19
3.18
1.26
3.65

4.34
0.90
1.29

4.40

2.61
3.34

1997 American Chemical Society

33

NMR Tables
H Chemical Shifts for Common Contaminants in Deuterated Solvents (continued)

Proton
i-propanol

pyridine


silicone greasei
tetrahydrofuran

toluene


triethylamine

mult.

CH3
CH
CH(2)
CH(3)
CH(4)
CH3
CH2
CH2O
CH3
CH(o/p)
CH(m)
CH3
CH2

d, 6
sep, 6
m
m
m
s
m
m
s
m
m
t, 7
q, 7

CDCl3 (CD3)2CO (CD3)2SO

1.22
4.04
8.62
7.29
7.68
0.07
1.85
3.76
2.36
7.17
7.25
1.03
2.53

C6D6

1.10
1.04
3.90
3.78
8.58
8.58
7.35
7.39
7.76
7.79
0.13
1.79
1.76
3.63
3.60
2.32
2.30
7.1-7.2
7.18
7.1-7.2
7.25
0.96
0.93
2.45
2.43

CD3CN

0.95
3.67
8.53
6.66
6.98
0.29
1.40
3.57
2.11
7.02
7.13
0.96
2.40

CD3OD

1.09
3.87
8.57
7.33
7.73
0.08
1.80
3.64
2.33
7.1-7.3
7.1-7.3
0.96
2.45

1.50
3.92
8.53
7.44
7.85
0.10
1.87
3.71
2.32
7.16
7.16
1.05
2.58

D2O
1.17
4.02
8.52
7.45
7.87
1.88
3.74

0.99
2.57

In these solvents the intermolecular rate of exchange is slow enough that a peak due to HDO is usually also observed; it appears
at 2.81 and 3.30 ppm in acetone and DMSO, respectively. In the former solvent, it is often seen as a 1:1:1 triplet, with 2JH,D = 1 Hz.
2,6-di-tert-butyl-4-methylphenol. c The signals from exchangeable protons were not always identified. d In some cases (see note a),
the coupling interaction between the CH2 and the OH protons may be observed (J = 5 Hz).e In CD3CN, the OH proton was seen as
a multiplet at 2.69, and extra coupling was also apparent on the methylene peak. f Long-chain, linear aliphatic hydrocarbons. Their
solubility in DMSO was too low to give visible peaks. g Hexamethylphosphoramide. h In some cases (see notes a, d), the coupling
interaction between the CH3 and the OH protons may be observed (J = 5.5 Hz). i Poly(dimethylsiloxane). Its solubility in DMSO was
too low to give visible peaks.
a

13

C Chemical Shifts for Common Contaminants in Deuterated Solvents

CDCl3

(CD3)2CO (CD3)2SO

C6D6

CD3CN

CD3OD

D2O

solvent signals 77.16 29.84 39.52 128.06 1.32 49.00

206.26 118.26
acetic acid
CO
175.99
172.31
171.93
175.82
173.21
175.11
177.21

CH3 20.81 20.51 20.95 20.37 20.73 20.56 21.03
acetone
CO
207.07
205.87
206.31
204.43
207.43
209.67
215.94

CH3 30.92 30.60 30.56 30.14 30.91 30.67 30.89
acetonitrile
CN
116.43
117.60 117.91
116.02
118.26
118.06
119.68

CH3 1.89 1.12 1.03 0.20 1.79 0.85 1.47
benzene
CH
128.37
129.15
128.30
128.62
129.32
129.34
t-butanol
C 69.15 68.13 66.88 68.19 68.74 69.40 70.36

CH3 31.25 30.72 30.38 30.47 30.68 30.91 30.29
t-butyl methyl ether
OCH3 49.45 49.35 48.70 49.19 49.52 49.66 49.37

C 72.87 72.81 72.04 72.40 73.17 74.32 75.62

CCH3 26.99 27.24 26.79 27.09 27.28 27.22 26.60
BHT
C(1)
151.55
152.51
151.47
152.05
152.42
152.85

C(2)
135.87
138.19
139.12
136.08
138.13
139.09

CH(3)
125.55
129.05
127.97
128.52
129.61
129.49

C(4)
128.27
126.03
124.85
125.83
126.38
126.11

CH3Ar 21.20 21.31 20.97 21.40 21.23 21.38

CH3C 30.33 31.61 31.25 31.34 31.50 31.15

C 34.25 35.00 34.33 34.35 35.05 35.36
chloroform
CH 77.36 79.19 79.16 77.79 79.17 79.44
cyclohexane
CH2 26.94 27.51 26.33 27.23 27.63 27.96
1,2-dichloroethane
CH2 43.50 45.25 45.02 43.59 45.54 45.11
dichloromethane
CH2 53.52 54.95 54.84 53.46 55.32 54.78
diethyl ether
CH3 15.20 15.78 15.12 15.46 15.63 15.46 14.77

CH2 65.91 66.12 62.05 65.94 66.32 66.88 66.42

34

NMR Tables
13

C Chemical Shifts for Common Contaminants in Deuterated Solvents (continued)

diglyme


1,2-dimethoxyethane

dimethylacetamide



dimethylformamide


dimethyl sulfoxide
dioxane
ethanol

ethyl acetate



ethyl methyl ketone


ethylene glycol
grease
n-hexane


HMPAb
methanol
nitromethane
n-pentane


i-propanol

pyridine


silicone grease
tetrahydrofuran

toluene




triethylamine

a

CDCl3

(CD3)2CO (CD3)2SO

C6D6

CD3CN

CD3OD

D2O

CH3 59.01 58.77 57.98 58.66 58.90 59.06 58.67c

CH2 70.51 71.03 69.54 70.87 70.99 71.33 70.05c
CH2 71.90 72.63 71.25 72.35 72.63 72.92 71.63c
CH3 59.08 58.45 58.01 58.68 58.89 59.06 58.67c
CH2 71.84 72.47 17.07 72.21 72.47 72.72 71.49c
CH3 21.53 21.51 21.29 21.16 21.76 21.32 21.09c
CO
171.07
170.61
169.54
169.95
171.31
173.32 174.57c
NCH3 35.28 34.89 37.38 34.67 35.17 35.50 35.03c
NCH3 38.13 37.92 34.42 37.03 38.26 38.43 38.76c
CH
162.62
162.79 162.29
162.13
163.31
164.73 165.53c
CH3 36.50 36.15 35.73 35.25 36.57 36.89 37.54c
CH3 31.45 31.03 30.73 30.72 31.32 31.61 32.03c
CH3 40.76 41.23 40.45 40.03 41.31 40.45 39.39c
CH2 67.14 67.60 66.36 67.16 67.72 68.11 67.19c
CH3 18.41 18.89 18.51 18.72 18.80 18.40 17.47c
CH2 58.28 57.72 56.07 57.86 57.96 58.26 58.05c
CH3CO 21.04 20.83 20.68 20.56 21.16 20.88 21.15c
CO
171.36
170.96
170.31
170.44
171.68
172.89 175.26c
CH2 60.49 60.56 59.74 60.21 60.98 61.50 62.32c
CH3 14.19 14.50 14.40 14.19 14.54 14.49 13.92c
CH3CO 29.49 29.30 29.26 28.56 29.60 29.39 29.49c
CO
209.56
208.30
208.72
206.55
209.88
212.16 218.43c
CH2CH3 36.89 36.75 35.83 36.36 37.09 37.34 37.27c
CH2CH3 7.86 8.03 7.61 7.91 8.14 8.09 7.87c
CH2 63.79 64.26 62.76 64.34 64.22 64.30 63.17c
CH2 29.76 30.73 29.20 30.21 30.86 31.29
CH3 14.14 14.34 13.88 14.32 14.43 14.45
CH2(2) 22.70 23.28 22.05 23.04 23.40 23.68
CH2(3) 31.64 32.30 30.95 31.96 32.36 32.73
CH3 36.87 37.04 36.42 36.88 37.10 37.00 36.46c
CH3 50.41 49.77 48.59 49.97 49.90 49.86 49.50c
CH3 62.50 63.21 63.28 61.16 63.66 63.08 63.22c
CH3 14.08 14.29 13.28 14.25 14.37 14.39
CH2(2) 22.38 22.98 21.70 22.72 23.08 23.38
CH2(3) 34.16 34.83 33.48 34.45 34.89 35.30
CH3 25.14 25.67 25.43 25.18 25.55 25.27 24.38c
CH 64.50 63.85 64.92 64.23 64.30 64.71 64.88c
CH(2)
149.90
150.67
149.58
150.27
150.76
150.07 149.18c
CH(3)
123.75
124.57
123.84
123.58
127.76
125.53 125.12c
CH(4)
135.96
136.56
136.05
135.28
136.89
138.35 138.27c
CH3 1.04 1.40 1.38 2.10
CH2 25.62 26.15 25.14 25.72 26.27 26.48 25.67c
CH2O 67.97 68.07 67.03 67.80 68.33 68.83 68.68c
CH3 21.46 21.46 20.99 21.10 21.50 21.50
C(i)
137.89
138.48
137.35
137.91
138.90
138.85
CH(o)
129.07
129.76
128.88
129.33
129.94
129.91
CH(m)
128.26
129.03
128.18
128.56
129.23
129.20
CH(p)
125.33
126.12
125.29
125.68
126.28
126.29
CH3 11.61 12.49 11.74 12.35 12.38 11.09 9.07c
CH2 46.25 47.07 45.74 46.77 47.10 46.96 47.19c

See footnotes for Table 1. b 2JPC = 3 Hz. c Reference material; see text.

Reprinted with permission from J. Org. Chem. 1997 62, 7512-7515

,

1997 American Chemical Society

35

NMR Formulae
Formula
Quantity

Definitions (SI units)

(bold face = vectors)

(see SI section for constants and units)

Magnetic Field
B = o H
Magnetic Force
F = Q B

B = magn. flux density, magn. induction (T)

H = magn. field strength (A m1)
o = permeability of vacuum (4 107 H m1)
Q = elec. charge (C); = velocity (m/s)

Nuclear Spin
Spin Angular Mom.
Magn. Moment

I
mI
I = I I I= gI N I

= magnetogyric ratio (rad s1 T1); = h/2

N = B (nuclear magneton); gI = nuclear g factor
mI = quantum no. (-I, -I+1, ...+I)

Zeeman Interaction
Larmor Freq.
Nutation Vector

H = -I B0, E = -mI I B0
0 = I B0, 0 = I B0

= I B

in rad s1, in Hz (m I = 1), = /2

(clockwise precession in lab frame for > 0)

Boltzmann Pop. Diff.

Equil. Magn.

N/N ~ I /2kT (mI = 1)

M0 = B0 [N I22 I(I+1) / 3kT]

N = number of nuclei with spin I

T = temperature (K)

Rotating Frame (r.f.)
B0 = B0 + r.f.
and residual field
= B0 = 0 - r.f.

r.f. = rot. frame vector (detector freq.) in

direction 0 (-z axis for > 0)
B0 = residual field in r.f.
= precession freq. in r.f. (clockwise in r.f.
for 0 > r. f.)

Effective RF Field
Amplitude and Tilt
Nutation

1 = B1, Beff = B1 + B0
Beff = [B12 + B02]1/2, tan = B0/B1
eff (in rad) = Beff p

Beff (in Hz) = 1/(490)

B1 = RF field vector in xy plane; nutation is ccw

around eff = Beff; = tilt angle between Beff
and xy-plane; for B0/B1 < 0.1: < 6, Beff B1
p = RF pulse width (s); 90 = 90 pulse

Optimum flip angle

cosopt = exp(-TR/T1)

TR = pulse repetition time

Relaxation rates

spin-lattice: R1 = 1/T1
spin-spin: R2 = 1/T2 = o

o = natural Lorentzian linewidth at half-height

Bulk Susceptibility
Correction

for cylindrical samples with external

ref. in coaxial capillary
corr = obs + C (ref sample)

C = +2/3 (tube perpendicular to B0)

C = 4/3 (tube parallel to B0)

Spin-echo amplitude
in constant B0 gradient

M(2 ) =
M0 exp[-2 /T2 - (2/3)(G)2D 3]

90--180- Hahn echo with gradient G

D = diffusion coeff. in gradient direction

Spin-echo attenuation
in PFG-SE experiment

In (Secho / S0) = -bD

b = (G)2( - /3)

G = B0 gradient pulse amplitude (T/m)

= pulse width; = pulse spacing

Rotational Correlation
Time

Stokes-Einstein Relation
c = (4 r3) / (3kT)

c = rot. correlation time for isotropic tumbling

= viscosity; r = molecular radius (sphere)

Nuclear Oberhauser
MS{I}/MS(0) = 1 + 0.5( I / S)(R1IS/R1S)
Enhancement
(extreme narrowing; SC << 1)
Polarization Transfer

MS{PT}/MS(0) = I / S

Lorentzian Lineshape

a() = R2 / [R2 + ]
d() = / [R22 + 2]

36

enhancement of spin S due to continuous

irradiation of spin I; R1IS = dipolar relaxation of S
via I; R1S = relaxation of S via all mechanisms
PT from I to S via JIS

a(), d() = absorption, dispersion signals

= -

NMR Formulae
NMR Relaxation
Mechanisms (isotropic tumbling, SI units)

Remarks

Intramolecular Heteronuclear Dipole-Dipole

Spin I relaxed by Spin S
R1I = EIS rIS-6 [(1/12)J0(I - S) + (3/2)J1(I) + (3/4)J2(I + S)]
R2I = EIS rIS-6 [(1/6)J0(0) + (1/24)J0(I - S) + (3/4)J1(I) +
(3/2)J1(S) + (3/8)J2(I + S)]
where EIS = (0 /4)2 ( I S )2 S(S + 1)
Extreme narrowing: R1I = (4/3) EIS rIS-6 c (c << 1)
For several spins S: use rIS-6
NB: T1I = 1/R1I only when S is saturated

Factor (0/4) = 10-7 is required

for conversion from cgs-Gauss units to
MKSA (SI) units.
Spectral Densities for random
isotropic rotation
Jq() = Cq [c /(1 + 2c2)]
(q = 0,1,2)
C0 = 24/15; C1 = 4/15; C2 = 16/15
extreme narrowing: Jq() = Cq c

Intramolecular Homonuclear Dipole-Dipole

Spin Ik relaxed by Spin I1
R1I = EI rkl-6 (3/2) [J1(I) + J2(2I)]
R1pI = EI rkl-6 [(3/8)J0(1) + (15/4)J1(I) + (3/8)J2(2I)]
R2I = EI rkl-6 [(3/8)J0(0) + (15/4)J1(I) + (3/8)J2(2I)]
where EI = (0 /4)2 I4 2 I(I + 1)
Extreme narrowing: R1I = R2I = 2 EI rkl-6 c (c << 1)
For several spins I: use rkl-6
Intermolecular Heteronuclear Dipole-Dipole

Spin I on mol. A relaxed by Spin S on mol. B (C << 1)
R1I = 16 cS EIS / (27 rIS Dtrans)
(pair distribution function = step function)
Intermolecular Homonuclear Dipole-Dipole

Spin I on mol. A relaxed by Spin I on mol. B (C << 1)
R1I = 8cI EI / (9 rII Dtrans)
also found in the literature is:
R1I = (4/3) cI EI (/rII3) [1 + (2rII2/5 Dtrans )]

Spherical
Harmonics

Spherical harmonics up to
rank 2 expressed in polar
and orthogonal Cartesian
coordinates

Y0,0

Y1,0

Y1,1

Y2,0

Y2,1

Y2,2

EIS = (0 /4)2 ( I S )2 S(S + 1)

cS = conc. of spins S
rIS = distance of closest approach
Dtrans = (DA + DB) / 2
EI = (0/4)2 I4 2 I(I + 1)
cI = conc. of spins I
rII = distance of closest approach
= mol. jump time

1
4
3

4 cos
3
i
8 sin e
5
2
16 (3 cos 1
15
i
8 cos sin e
15
32

sin2 e2i

=
=
=
=
=

3
4

z
r
3 xiy
8
r
5
2z2 x2 y2
r2
16
15 (xiy)z
8
r2
15 (xiy)2
32
r2

37

NMR Formulae
Mechanisms (isotropic tumbling, SI units)

Remarks

Chemical Shift Anisotropy (CSA)

molecular tumbling modulates the interaction of the chem.
shift tensor with the B0 field.
R1 = (2/5) ECSA [c / (1 + 2c2)]
R2 = (1/90) ECSA {8c + [6c + (1 + 2c2)]}

predominant relaxation mech. for nonprotonated X nuclei

ECSA = 2 B02 2
= - (in ppm)
(assuming axial symmetry of tensor)

Quadrupole Relaxation (I > 1/2)

R1 = R2 = (3/40) CI [1 + 2/3] CQF2 c (c << 1)

CI = (2I + 3) / [I2(2I - 1)]

CQF = e2 Q qzz / = quadrupolar
coupling in Hz; = asymmetry param.

Spin-Rotation Interaction (SR)

Relaxation arises from the interaction of the nuclear spin
with magnetic fields generated by the rotation of a
molecular magnetic moment modulated by molecular
collisions:
1
( )
T

1 SR

2 I i kT 2
C eff J
3 2

Ii = moment of inertia of the molecule

Ceff = effective spin-rotational coupling constant
J = angular momentum correlation time
Ii
6kT

With c J = , we can introduce the reorientational

correlation time and we obtain:
1
( )
T

1 SR

1
I2
i
C2
eff
c
9 2

Scalar Coupling (SC)

This relaxation mechanism can occur if the nucleus I in
question is scalar coupled (with coupling constant J)
to a second spin (S > ) and the coupling is modulated
by either chemical exchange (SC relaxation of the
first kind) or the relaxation of spin S, e.g. if S > ,
(SC relaxation of the second kind). In this case spin
splittings disappear and single lines are observed.
1
( )
T

SC
82 J 2 S (S+1)
1 + (I - S)2 2
3
SC

1
( )
T

42 J 2 S (S+1)
SC
SC +
3
1 + (I - S)2 2
SC

1 SC

2 SC

[ ]
[ ]

SC = e, if exchange time e T1 of either spin (first kind)

SC = T S (the relaxation time of spin S) if T S e, 1/2J
I
1
(second kind)
I and S are the resonance of I and S at the magnetic
1
field in which is measured.

( )
T

1,2 SC

38

X-ray Diffractometry Tables

Bond Lengths of Main Group Elements

68

99

92

86

152 147 143 135 130

152 154 154 148 144

176 172 174 169 167

115 162 157 145 138 131

199 195 190 181 176

199 201 200 194 191

224 219 221 216 213

111 157 158 148 143 137

192 188 185 182 178

193 196 197 195 193

216 213 215 211 210

99

145 148 146 142 138

179 175 173 172 173

180 184 186 185 186

203 200 202 199 199

92

138 143 142 144 142

171 168 167 166 168

173 177 180 179 181

195 193 195 192 193

86

131 137 138 142 148

163 161 160 160 163

166 170 173 173 176

187 185 188 185 186

Al

152 199 192 179 171 163

244 236 227 217 210

239 238 237 229 225

268 261 261 253 249

Si

147 195 188 175 168 161

236 230 222 213 206

234 234 232 225 222

260 255 256 249 245

143 190 185 173 167 160

227 222 218 210 204

227 229 228 222 219

251 247 249 244 241

Si

135 181 182 172 166 160

217 213 210 206 202

218 220 222 219 216

241 238 240 235 235

Cl

130 176 178 173 168 163

210 206 204 202 202

211 215 217 215 216

234 231 233 230 230

Ga

152 199 193 180 173 166

239 234 227 218 211

238 238 237 230 226

263 259 260 253 250

Ge

154 201 196 184 177 170

238 234 229 220 215

238 240 239 233 230

263 258 260 255 252

As

154 200 197 186 180 173

237 232 228 222 217

237 239 240 235 231

261 257 259 254 253

Se

148 194 195 185 179 173

229 225 222 219 215

230 233 235 232 230

254 250 252 248 248

Br

144 191 193 186 181 176

225 222 219 216 216

226 230 231 230 230

249 246 248 245 245

115 111

Al

Si

Cl

Ga

Ge

As

Se

Br

In

Sn

Sb

Te

In

175 223 216 202 195 187

268 260 251 241 234

263 262 260 253 249

292 285 285 277 273

Sn

172 219 213 200 193 185

261 255 247 238 231

259 258 257 250 246

285 280 281 273 270

Sb

174 221 215 202 195 188

261 256 249 240 233

260 260 259 252 248

285 281 282 275 272

Te

169 216 211 199 192 185

253 249 244 235 230

253 255 254 248 245

278 273 275 270 267

167 213 210 199 193 186

249 245 241 235 230

250 252 253 248 245

274 270 272 267 266

Bond valences s may be calculated from experimental bond lengths (d) after Paulings correlation equation
(Pauling, The Nature of Chemical Bond) using this single bond length (d0). The constant b is commonly taken
to be 37 pm.

s = exp d0 d b
d = d0 (b ln s)
[( )/ ]
The single bond lengths are listed in pm. They are calculated from the modified Schomaker-Stevenson equation
(Blom, Haaland, J. Mol. Struc. 128 (1985) 21-27).

Laue Classes and Point Groups

Crystal System

Laue Class

Point Group

Crystal System

Laue Class

Point Group

Triclinic
-1

1
-1

Monoclinic
2/m

2
m
2/m

Orthorhombic
mmm

222
mm2
mmm

Tetragonal
4/m


4/mmm

4
-4
4/m
422
-42m
4mm
4/mmm

Trigonal/Hexagonal -3

-3m1 (-31m)


6/m


6/mmm

3
-3
321 (312)
3m1 (31m)
-3m1 (-31m)
6
-6
6/m
622
-62m
6mm
6/mmm

Cubic
m-3

m-3m

23
m-3
432
-43m
m-3m

39

X-ray Diffractometry Tables

Space Groups

Point groups and space groups without centers of inversion or mirror planes are printed in italics. Those space
groups which are uniquely determinable from the systematic absences and the symmetry of the diffraction pattern
are printed in bold type.
Crystal
System

Point
Group

SG
#

Condensed
Symbol

triclinic

1
-1

1
2

P1
P-1

monoclinic

3
4
5
6
7
8
9
10
11
12
13
14
15

P2
P2(1)
C2
Pm
Pc
Cm
Cc
P2/m
P2(1)/m
C2/m
P2/c
P2(1)/c
C2/c

P121
P 1 2(1) 1
C121
P1m1
P1c1
C1m1
C1c1
P 1 2/m 1
P 1 2(1)/m 1
C 1 2/m 1
P 1 2/c 1
P 1 2(1)/c 1
C 1 2/c 1

16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62

P222
P222(1)
P2(1)2(1)2
P2(1)2(1)2(1)
C222(1)
C222
F222
I222
I2(1)2(1)2(1)
Pmm2
Pmc2(1)
Pcc2
Pma2
Pca2(1)
Pnc2
Pmn2(1)
Pba2
Pna2(1)
Pnn2
Cmm2
Cmc2(1)
Ccc2
Amm2
Abm2
Ama2
Aba2
Fmm2
Fdd2
Imm2
Iba2
Ima2
Pmmm
Pnnn
Pccm
Pban
Pmma
Pnna
Pmna
Pcca
Pbam
Pccn
Pbcm
Pnnm
Pmmn
Pbcn
Pbca
Pnma

P222
P 2 2 2(1)
P 2(1 )2(1) 2
P 2(1) 2(1) 2(1)
C 2 2 2(1)
C222
F222
I222
I 2(1) 2(1) 2(1)
Pmm2
P m c 2(1)
Pcc2
Pma2
P c a 2(1)
Pnc2
P m n 2(1)
Pba2
P n a 2(1)
Pnn2
Cmm2
C m c 2(1)
Ccc2
Amm2
Abm2
Ama2
Aba2
Fmm2
Fdd2
Imm2
Iba2
Ima2
P 2/m 2/m 2/m
P 2/n 2/n 2/n
P 2/c 2/c 2/m
P 2/b 2/a 2/n
P 2(1)/m 2/m 2/a
P 2/n 2(1)/n 2/a
P 2/m 2/n 2(1)/a
P 2(1)/c 2/c 2/a
P 2(1)/b 2(1)/a 2/m
P 2(1)/c 2(1)/c 2/n
P 2/b 2(1)/c 2(1)/m
P 2(1)/n 2(1)/n 2/m
P 2(1)/m 2(1)/m 2/n
P 2(1)/b 2/c 2(1)/n
P 2(1)/b 2(1)/c 2(1)/a
P 2(1)/n 2(1)/m 2(1)/a

m



2/m





orthorhombic 222

mm2





















mmm

40

Full
Symbol

Crystal
System

Point
Group

SG
#

Condensed
Symbol

Full
Symbol

63
64
65
66
67
68
69
70
71
72
73
74

Cmcm
Cmca
Cmmm
Cccm
Cmma
Ccca
Fmmm
Fddd
Immm
Ibam
Ibca
Imma

C 2/m 2/c 2(1)/m

C 2/m 2/c 2(1)/a
C 2/m 2/m 2/m
C 2/c 2/c 2/m
C 2/m 2/m 2/a
C 2/c 2/c 2/a
F 2/m 2/m 2/m
F 2/d 2/d 2/d
I 2/m 2/m 2/m
I 2/b 2/a 2/m
I 2(1)/b 2(1)/c 2(1)/a
I 2(1)/m 2(1)/m 2(1)/a

tetragonal

75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125

P4
P4(1)
P4(2)
P4(3)
I4
I4(1)
P-4
I-4
P4/m
P4(2)/m
P4/n
P4(2)/n
I4/m
I4(1)/a
P422
P42(1)2
P4(1)22
P4(1)2(1)2
P4(2)22
P4(2)2(1)2
P4(3)22
P4(3)2(1)2
I422
I4(1)22
P4mm
P4bm
P4(2)cm
P4(2)nm
P4cc
P4nc
P4(2)mc
P4(2)bc
I4mm
I4cm
I4(1)md
I4(1)cd
P-42m
P-42c
P-42(1)m
P-42(1)c
P-4m2
P-4c2
P-4b2
P-4n2
I-4m2
I-4c2
I-42m
I-42d
P4/mmm
P4/mcc
P4/nbm

P4
P 4(1)
P 4(2)
P 4(3)
I4
I 4(1)
P -4
I -4
P 4/m
P 4 (2)/m
P 4/n
P 4(2)/n
I 4/m
I 4(1)/a
P422
P 4 2(1) 2
P 4(1) 2 2
P 4(1) 2(1) 2
P 4(2 )2 2
P 4(2) 2(1) 2
P 4(3) 2 2
P 4(3) 2(1) 2
I422
I 4(1) 2 2
P4mm
P4bm
P 4(2) c m
P 4(2) n m
P4cc
P4nc
P 4(2) m c
P 4(2) b c
I4mm
I4cm
I 4(1) m d
I 4(1) c d
P -4 2 m
P -4 2 c
P -4 2(1) m
P -4 2(1) c
P -4 m 2
P -4 c 2
P -4 b 2
P -4 n 2
I -4 m 2
I -4 c 2
I -4 2 m
I -4 2 d
P 4/m 2/m 2/m
P 4/m 2/c 2/c
P 4/n 2/b 2/m

-4

4/m





422

4mm











-42m











4/mmm

X-ray Diffractometry Tables

SG
#

Condensed
Symbol

Full
Symbol

Crystal
System

Point
Group

SG
#

Condensed
Symbol

Full
Symbol

126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142

P4/nnc
P4/mbm
P4/mnc
P4/nmm
P4/ncc
P4(2)/mmc
P4(2)mcm
P4(2)/nbc
P4(2)/nnm
P4(2)/mbc
P4(2)/mnm
P4(2)/nmc
P4(2)/ncm
I4/mmm
I4/mcm
I4(1)/amd
I4(1)/acd

P 4/n 2/n 2/c

P 4/m 2(1)/b 2/m
P 4/m 2(1)/n 2/c
P 4/n 2(1)/m 2/m
P 4/n 2(1)/c 2/c
P 4(2)/m 2/m 2/c
P 4(2)/m 2/c 2/m
P 4(2)/n 2/b 2/c
P 4(2)/n 2/n 2/m
P 4(2)/m 2(1)/b 2/c
P 4(2)/m 2(1)/n 2/m
P 4(2)/n 2(1)/m 2/c
P 4(2)/n 2(1)/c 2/m
I 4/m 2/m 2/m
I 4/m 2/c 2/m
I 4(1)/a 2/m 2/d
I 4(1)/a 2/c 2/d

cubic

23

trigonal

143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167

P3
P3(1)
P3(2)
R3
P-3
R-3
P312
P321
P3(1)12
P3(1)21
P3(2)12
P3(2)21
R32
P3m1
P31m
P3c1
P31c
R3m
R3c
P-31m
P-31c
P-3m1
P-3c1
R-3m
R-3c

P3
P 3(1)
P 3(2)
R3
P -3
R -3
P312
P321
P 3(1) 1 2
P 3(1) 2 1
P 3(2) 1 2
P 3(2) 2 1
R32
P3m1
P31m
P3c1
P31c
R3m
R3c
P -3 1 2/m
P -3 1 2/c
P -3 2/m 1
P -3 2/c 1
R -3 2/m
R -3 2/c

195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230

P23
F23
I23
P2(1)3
I2(1)3
Pm-3
Pn-3
Fm-3
Fd-3
Im-3
Pa-3
Ia-3
P432
P4(2)32
F432
F4(1)32
I432
P4(3)32
P4(1)32
I4(1)32
P-43m
F-43m
I-43m
P-43n
F-43c
I-43d
Pm-3m
Pn-3n
Pm-3n
Pn-3m
Fm-3m
Fm-3c
Fd-3m
Fd-3c
Im-3m
Ia-3d

P23
F23
I23
P 2(1) 3
I 2(1) 3
P 2/m -3
P 2/n -3
F 2/m -3
F 2/d -3
I 2/m -3
P 2(1)/a -3
I 2(1)/a -3
P432
P 4(2) 3 2
F432
F 4(1) 3 2
I432
P 4(3) 3 2
P 4(1) 3 2
I 4(1) 3 2
P -4 3 m
F -4 3 m
I -4 3 m
P -4 3 n
F -4 3 c
I -4 3 d
P 4/m -3 2/m
P 4/n -3 2/n
P 4(2)/m -3 2/n
P 4(2)/n -3 2/m
F 4/m -3 2/m
F 4/m -3 2/c
F 4(1)/d -3 2/m
F 4(1)/d -3 2/c
I 4/m -3 2/m
I 4(1)/a -3 2/d

168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194

P6
P6(1)
P6(5)
P6(2)
P6(4)
P6(3)
P-6
P6/m
P6(3)/m
P622
P6(1)22
P6(5)22
P6(2)22
P6(4)22
P6(3)22
P6mm
P6cc
P6(3)cm
P6(3)mc
P-6m2
P-6c2
P-62m
P-62c
P6/mmm
P6/mcc
P6(3)/mcm
P6(3)/mmc

P6
P 6(1)
P 6(5)
P 6(2)
P 6(4)
P 6(3)
P -6
P 6/m
P 6(3)/m
P622
P 6(1 )2 2
P 6(5) 2 2
P 6(2) 2 2
P 6(4) 2 2
P 6(3) 2 2
P6mm
P6cc
P 6(3) c m
P 6(3) m c
P -6 m 2
P -6 c 2
P -6 2 m
P -6 2 c
P 6/m 2/m 2/m
P 6/m 2/c 2/c
P 6(3)/m 2/c 2/m
P 6(3)/m 2/m 2/c

Crystal
System

Point
Group

-3

32

3m





-3m





hexagonal

-6
6/m

622

6mm



-6m



6/mmm

m-3






432

-43m





m-3m

41

Periodic Table of Elements Elements

Periodic Table of thefor X-ray Applications
Periodic Table of the Elements
1 1

Atomic number
Atomic number

1.011.01

H
H

35
35

Hydrogen
Hydrogen0.0007
0.0007

3 3

6.94
6.94

Li
Li

Lithium
Lithium

4 4

Be
Be

1.85
1.85

K 1.2 1.2 0.108 74.34

K 0.108
74.34

11 11

22.99
22.99

1212

24.31
24.31

Spectral line
Spectral line

11.9
KK 1.2 11.9
1.2

0.97
0.97Magnesium
Magnesium 1.741.74

Kb 1 Kb 1 1.1

1919

39.10
39.10

K
K

2020

40.08
40.08

2121

44.96
44.96

Ca Sc
Ca Sc

Potassium
Potassium 0.86
0.86Calcium
Calcium

ll (nm
(nm

29.96
29.96

Bragg angle (2(2 q)

Bragg angle q)

nl ==
nl 2

Energy (keV)
Energy (keV)

25.00 K 1.2 1.2 1.3 20.70

25.00 K 1.3
20.70
1.0 55.08
K 1.3
55.08K 1.2 1.2 1.3136.72
136.72
1.1 24.40
Kb 1 Kb 1 1.3 1.3 20.00
24.40
20.00

K 1.2 1.2 1.0

K 1.0
K 1.2 1.2
K 1.0

Density (g/cm3) 3)
Density (g/cm

Bromine 3.12
Bromine 3.12

Na Mg
Na Mg

Sodium
Sodium

79.90
79.90

Br
Br

9.01
9.01

0.534
0.534Beryllium
Beryllium

Atomic weight
Atomic weight

2222

47.87
47.87

Ti
Ti

1.54
1.54Scandium
Scandium 2.99
2.99Titanium
Titanium

50.94
50.94

V
V

2424

52.00
52.00

2525

54.94
54.94

2626

55.85
55.85

2727

58.93
58.93

2828

5.9

6.4

6.9

5.4 107.11
K 5.9
107.11K 1.2 1.2 5.9

6.4

6.9

82.68 L 1 L 1 0.4
82.68
81.61 Lb 1 Lb 1 0.4
81.61

L 1 L 1 0.3 0.3
Lb 1 Lb 1 0.3 0.3

69.34 K 1.2 1.2

69.34 K 5.9

62.35 Kb 1 Kb 1 6.5
62.35
0.6 46.33
46.33L 1 L 1 0.6
0.6 45.49
45.49Lb 1 Lb 1 0.6
6.0

62.96 K 1.2 1.2

62.96 K 6.4
95.20 K 1.2 1.2
95.20 K 6.4
6.5 56.63
56.63Kb 1 Kb 1 7.1
0.6 41.45
41.45L 1 L 1 0.7
0.6 40.65
40.65Lb 1 Lb 1 0.7

57.51 K 1.2 1.2

57.51 K 6.9
85.73 K 1.2 1.2
85.73 K 6.9
7.1 51.72
51.72Kb 1 Kb 1 7.7
0.7 37.30
37.30L 1 L 1 0.8
0.7 36.60
36.60Lb 1 Lb 1 0.8

8.56
8.56Nickel
Nickel

5.4

4.5

Kb 1 Kb 1 3.6 3.6118.10
118.10Kb 1 Kb 1 4.0 4.0100.21 Kb 1 Kb 1 4.5
100.21

86.12 K 1.2 1.2 5.0 76.92 K 1.2 1.2

86.12 K 5.0
76.92 K 5.4
36.67 K 1.2 1.2 5.0123.17 K 1.2 1.2
36.67 K 5.0
123.17 K 5.4
4.9 77.25
77.25Kb 1 Kb 1 5.4 5.4 69.12 Kb 1 Kb 1 6.0
69.12
0.5 59.83
59.83L 1 L 1 0.5 0.5 52.35 L 1 L 1 0.6
52.35
0.5 58.97
58.97Lb 1 Lb 1 0.5 0.5 51.49 Lb 1 Lb 1 0.6
51.49

7.877.87Cobalt
Cobalt

4.5

K 1.2 1.2 3.3

K 3.3

45.20 K 1.2 1.2 4.1

45.20 K 4.1

52.79 K 1.2 1.2

52.79 K 7.5
77.89 K 1.2 1.2
77.89 K 7.5
7.7 47.46
47.46Kb 1 Kb 1 8.3
0.8 33.77
33.77L 1 L 1 0.9
0.8 33.12
33.12Lb 1 Lb 1 0.9
K 1.2 1.2
K 7.5
Kb 1 Kb 1 8.3

3737

85.47
85.47

3838

87.62
87.62

Rb Sr
Rb Sr

Rubidium
Rubidium

3939

88.91
88.91

Y
Y

1.53
1.53Strontium
Strontium 2.64
2.64Yttrium
Yttrium

4040

91.22
91.22

41 41

92.91
92.91

Cr Mn Fe Co Ni
Cr Mn Fe Co N

4.54
4.54Vanadium
Vanadium 6.116.11Chromium
Chromium 7.157.15Manganese
Manganese 7.447.44IronIron

K 1.2 1.2 3.3

K 3.3
136.67 K 1.2 1.2 3.7113.07 K 1.2 1.2 4.1
136.67 K 3.7
113.07 K 4.1

50.69 K 1.2 1.2 3.7

50.69 K 3.7

97.68 K 1.2 1.2

97.68 K 4.5
40.59 K 1.2 1.2
40.59 K 4.5
4.5 87.28
87.28Kb 1 Kb 1 4.9
0.4 69.50
69.50L 1 L 1 0.5
0.4 68.67
68.67Lb 1 Lb 1 0.5

2323

4242

95.94
95.94

4343

(98)(98)

4444

101.07
101.07

4545

102.91
102.91

4
7
4
0.9 3
0.9 3
7.5
13
8.311
7.5
7.5

8.3

4646

10

Zr Nb Mo Tc Ru Rh Pd
Zr Nb Mo Tc Ru Rh Pd

4.47
4.47Zirconium
Zirconium 6.51
6.51Niobium
Niobium

8.57
8.57Molybdenum 10.22
Molybdenum 10.22Technetium
Technetium 11.511.5Ruthenium 12.37
Ruthenium 12.37Rhodium
Rhodium 12.41
12.41Palladium
Palladium

K 1.2 1.2 13.4 26.61

K 13.4
K 14.1
26.61K 1.2 1.2 14.1 25.15 K 1.2 1.2 14.9 23.79 K 1.2 1.2 15.8 22.50 K 1.2 1.2 16.6 21.35 K 1.2 1.2 17.5 20.28 K 1.2 1.2 18.4 19.29 K 1.2 1.2 19.3 18.37 K 1.2 1.2 20.2
25.15 K 14.9
23.79 K 15.8
22.50 K 16.6
21.35 K 17.5
20.28 K 18.4
19.29 K 19.3
18.37 K 20.2

17.51 K 1.2 1.2 21.2 1

17.51 K 21.2
37.99 K 1.2 1.2 14.1 35.85 K 1.2 1.2 14.9 33.90 K 1.2 1.2 15.8 32.04 K 1.2 1.2 16.6 30.38 K 1.2 1.2 17.5 28.84 K 1.2 1.2 18.4 27.42 K 1.2 1.2 19.3 26.10 K 1.2 1.2 20.2 24.87 K 1.2 1.2 21.2 2
37.99 K 14.1
35.85 K 14.9
33.90 K 15.8
32.04 K 16.6
30.38 K 17.5
28.84 K 18.4
27.42 K 19.3
26.10 K 20.2
24.87 K 21.2
Kb 1 Kb 115.0 15.0 23.75
23.75Kb 1 Kb 115.8 15.8 22.42 Kb 1 Kb 116.7 16.7 21.19 Kb 1 Kb 1 17.7 17.7 20.07 Kb 1 Kb 118.6 18.6 19.03 Kb 1 Kb 119.6 19.6 18.06 Kb 1 Kb 120.6 20.6 17.17 Kb 1 Kb 121.7 21.7 16.34 Kb 1 Kb 122.7 22.7 15.57 Kb 1 Kb 123.8 23.8 1
22.42
21.19
20.07
19.03
18.06
17.17
16.34
15.57
L 1 L 1 1.7 1.7113.68
113.68L 1 L 1 1.8 1.8103.45 L 1 L 1 1.9 1.9 95.07 L 1 L 1 2.0 2.0 87.96 L 1 L 1 2.2 2.2 81.81 L 1 L 1 2.3 2.3 76.41 L 1 L 1 2.4 2.4 71.62 L 1 L 1 2.6 2.6 67.33 L 1 L 1 2.7 2.7 63.46 L 1 L 1 2.8 2.8 5
103.45
95.07
87.96
81.81
76.41
71.62
67.33
63.46
Lb 1 Lb 1 1.8 1.8108.08
108.08Lb 1 Lb 1 1.9 1.9 98.53 Lb 1 Lb 1 2.0 2.0 90.57 Lb 1 Lb 1 2.1 2.1 83.76 Lb 1 Lb 1 2.3 2.3 77.84 Lb 1 Lb 1 2.4 2.4 72.63 Lb 1 Lb 1 2.5 2.5 67.98 Lb 1 Lb 1 2.7 2.7 63.82 Lb 1 Lb 1 2.8 2.8 60.05 Lb 1 Lb 1 3.0 3.0 5
98.53
90.57
83.76
77.84
72.63
67.98
63.82
60.05
K 1.2 1.2 13.4 62.00
K 13.4
K 14.1
62.00K 1.2 1.2 14.1 58.31 K 1.2 1.2 14.9 54.95 K 1.2 1.2 15.8 51.75 K 1.2 1.2 16.6 48.95 K 1.2 1.2 17.5 46.39 K 1.2 1.2 18.4 44.03 K 1.2 1.2 19.3 41.84 K 1.2 1.2 20.2 39.82 K 1.2 1.2 21.2
58.31 K 14.9
54.95 K 15.8
51.75 K 16.6
48.95 K 17.5
46.39 K 18.4
44.03 K 19.3
41.84 K 20.2
39.82 K 21.2
Kb 1 Kb 115.0 15.0 54.79
54.79Kb 1 Kb 115.8 15.8 51.54 Kb 1 Kb 116.7 16.7 48.57 Kb 1 Kb 1 17.7 17.7 45.28 Kb 1 Kb 118.6 18.6 43.39 Kb 1 Kb 119.6 19.6 41.11 Kb 1 Kb 120.6 20.6 39.01 Kb 1 Kb 121.7 21.7 37.07 Kb 1 Kb 122.7 22.7 35.51 Kb 1 Kb 123.8 23.8 3
51.54
48.57
45.28
43.39
41.11
39.01
37.07
35.51
K 1.2 1.2 13.4
K 13.4

5555

132.91
132.91

5656

137.33
137.33

5757

138.91
138.91

Cs Ba La
Cs Ba La

Caesium
Caesium

1.87
1.87Barium
Barium

7272

178.49
178.49

Hf
Hf

7373

180.95
180.95

Ta
Ta

7474

183.84
183.84

7575

186.21
186.21

7676

190.23
190.23

W Re Os
W Re Os

7777

192.22
192.22

Ir
Ir

3.59
3.59Lanthanium
Lanthanium6.15
6.15Hafnium
Hafnium 13.31
13.31Tantalum
Tantalum 16.65
16.65Tungsten
Tungsten 19.25
19.25Rhenium
Rhenium 21.02
21.02Osmium
Osmium 22.61
22.61Iridium
Iridium

7878

19

Pt
P

22.65
22.65Platinum
Platinum

K 1 K 130.9 30.9 16.16

16.16K 1 K 132.1 32.1 15.54 K 1 K 133.4 33.4 14.96 K 1 K 155.8 55.8
15.54
14.96
L 1 L 1 4.3 4.3
Lb 1 Lb 1 4.6 4.6

91.80 L 1 L 1 4.5
91.80
83.58 Lb 1 Lb 1 4.8
83.58

4.5
4.8

87.16 L 1 L 1 4.7
87.16
79.24 Lb 1 Lb 1 5.0
79.24

4.7
5.0

82.90 L 1 L 1 7.9
82.90
75.27 Lb 1 Lb 1 9.0
75.27
M 1M 11.6
L 1 L 1 7.9
Lb 1 Lb 1 9.0

8787

(223)
(223)

Fr
Fr

Francium
Francium

8888

(226)
(226)

8989

(227)
(227)

Ra Ac
Ra Ac

1.87
1.87Radium
Radium

5.5 5.5Actinium
Actinium 10.07
10.07

L 1 L 112.0 12.0 29.65

29.65L 1 L 112.3 12.3 28.89 L 1 L 112.7 12.7 28.17
28.89
28.17

Order Number DOC-P84-E00011 V3 2008 Bruker AXS GmbH. Printed in Germany.

Order Number DOC-P84-E00011 V3 2008 Bruker AXS GmbH. Printed in Germany.

Lb 1 Lb 1 14.8 14.8 24.06

24.06Lb 1 Lb 115.2 15.2 23.31 Lb 1 Lb 115.7 15.7 22.59
23.31
22.59

Analyser crystal
Analyser crystal Name, material
Name, material

8.95 K 1 K 157.6 57.6 8.68

8.95
8.68
7.9 45.87
45.87L 1 L 1 8.2 8.2 44.41 L 1 L 1 8.4 8.4 43.01 L 1 L 1 8.7 8.7 41.68 L 1 L 1 8.9 8.9 40.42 L 1 L 1 9.2 9.2 39.21 L 1 L 1 9.4 9.4 3
44.41
43.01
41.68
40.42
39.21
9.0 39.90
39.90Lb 1 Lb 1 9.3 9.3 38.47 Lb 1 Lb 1 9.7 9.7 37.12 Lb 1 Lb 1 10.0 10.0 35.82 Lb 1 Lb 1 10.4 10.4 34.59 Lb 1 Lb 1 10.7 10.7 33.42 Lb 1 Lb 1 11.1 11.1 3
38.47
37.12
35.82
34.59
33.42
1.6119.17
119.17M 1M 11.7 1.7112.11 M 1M 11.8 1.8106.03 M 1M 11.8 1.8100.66 M 1M 11.9 1.9 95.64 M 1M 12.0 2.0 91.50 M 1M 12.0 2.0
112.11
106.03
100.66
95.64
91.50
7.9121.27
121.27L 1 L 1 8.1 8.1115.36 L 1 L 1 8.4 8.4110.13 L 1 L 1 8.7 8.7105.43 L 1 L 1 8.9 8.9101.16 L 1 L 1 9.2 9.2 97.24 L 1 L 1 9.4 9.4 9
115.36
110.13
105.43
101.16
97.24
9.0 99.46
99.46Lb 1 Lb 1 9.3 9.3 94.92 Lb 1 Lb 1 9.7 9.7 90.75 Lb 1 Lb 1 10.0 10.0 86.90 Lb 1 Lb 1 10.4 10.4 83.33 Lb 1 Lb 1 10.7 10.7 80.01 Lb 1 Lb 1 11.1 11.1 7
94.92
90.75
86.90
83.33
80.01

2d-value (nm)
2d-value (nm)

XS-B
XS-B

La/BLa/B4C multilayer
C multilayer
4

19.019.0

XS-C
XS-C

Ti02/C multilayer
Ti02/C multilayer

12.012.0

XS-N
XS-N

Ni/BN multilayer
Ni/BN multilayer

11.0 11.0

XS-55
XS-55

W/Si multilayer
W/Si multilayer

Lanthanides, Actinides:
Lanthanides, Actinides:
5858

140.12
140.12

5959

140.91
140.91

6060

144.24
144.24

6161

(145)
(145)

6262

150.36
150.36

6363

Ce Pr Nd Pm Sm Eu
Ce Pr Nd Pm Sm Eu

Cerium
Cerium

6.77
6.77Praseodymium 6.77
Praseodymium 6.77Neodymium
Neodymium7.017.01Promethium
Promethium7.267.26Samarium
Samarium 7.527.52Europium
Europium

5.5 5.5

XS-CEM
XS-CEM Specific structure
Specific structure
Thallium biphthalate
Thallium biphthalate

2.576
2.576

ADPADP

Ammonium dihydrogen phosphate

Ammonium dihydrogen phosphate

1.064
1.064

PET PET

Pentaerythrite
Pentaerythrite

0.874
0.874

InSb
InSb

Indium antimonide
Indium antimonide

0.748
0.748

Ge Ge

Germanium
Germanium

0.653
0.653

L 1 L 1 4.8 4.8
Lb 1 Lb 1 5.3 5.3

79.00 L 1 L 1 5.0
79.00
71.61 Lb 1 Lb 1 5.5
71.61

5.0
5.5

75.41 L 1 L 1 5.2
75.41
68.23 Lb 1 Lb 1 5.7
68.23

5.2
5.7

72.12 L 1 L 1 5.4
72.12
65.10 Lb 1 Lb 1 6.0
65.10

5.4
6.0

69.03 L 1 L 1 5.6
69.03
62.19 Lb 1 Lb 1 6.2
62.19

5.6
6.2

66.22 L 1 L 1 5.9
66.22
59.49 Lb 1 Lb 1 6.5
59.49

5.9
6.5

9
6
5

2.752.75

TIAP
TIAP

L 1 L 1 4.8 4.8
128.13 L 1 L 1 5.0 5.0119.69 L 1 L 1 5.2 5.2112.66 L 1 L 1 5.4 5.4106.48 L 1 L 1 5.6 5.6101.12 L 1 L 1 5.9 5.9
128.13
119.69
112.66
106.48
101.12

LiF (200)
LiF (200) Lithium fluoride
Lithium fluoride

0.403
0.403

LiF (220)
LiF (220) Lithium fluoride
Lithium fluoride

0.285
0.285

LiF (420)
LiF (420) Lithium fluoride
Lithium fluoride

0.180
0.180

42

9090

232.04
232.04

9191

231.04
231.04

Th Pa
Th Pa

Thorium
Thorium

9292

238.03
238.03

U
U

9393

(237)
(237)

9494

(244)
(244)

9595

Np Pu Am
Np Pu Am

11.72
11.72Protactinium 15.37
Protactinium 15.37Uranium
Uranium 18.45
18.45Neptunium 20.25
Neptunium 20.25Plutonium
Plutonium 19.84
19.84Americium
Americium

L 1 L 113.0 13.0 39.22

39.22L 1 L 113.3 13.3 38.23 L 1 L 113.6 13.6
38.23

37.29 L 1 L 114.0 14.0 36.38 L 1 L 114.3 14.3 35.50 L 1 L 114.6 14.6 3

37.29
36.38
35.50
L 1 L 113.0 13.0 27.46
27.46L 1 L 113.3 13.3 26.79 L 1 L 113.6 13.6 26.14 L 1 L 114.0 14.0 25.51 14.3 14.3 24.90 L 1 L 114.6 14.6 2
26.79
26.14
25.51
24.90
Lb 1 Lb 1 16.2 16.2 21.90
21.90Lb 1 Lb 116.7 16.7 21.24 Lb 1 Lb 1 17.2 17.2 20.59 Lb 1 Lb 1 17.8 17.8 19.96 Lb 1 Lb 1 18.3 18.3 19.39 Lb 1 Lb 1 18.8 18.8 1
21.24
20.59
19.96
19.39
L 1 L 113.0 13.0 64.12
L 1 L 113.3 13.3 62.39
L 1 L 113.6 13.6 60.75
64.12
62.39
60.75
Lb 1 Lb 1 16.2 16.2 50.29
50.29Lb 1 Lb 116.7 16.7 48.68 Lb 1 Lb 1 17.2 17.2 47.13
48.68
47.13

4.00

He
He
B B C C N N O O F F Ne
Ne
2

Helium

10.81

1.24
l (nm) =
1.24
l (nm) = (keV)
E
E (keV)
nl = 2d sin q
nl = 2d sin q

Boron

2.34

0.18
42.51
Boron

K 1.2

26.98

Aluminium
K 1.2

58.69

29

63.55

30

65.41

2.70

1.5Aluminium
145.12
1.5K 1.2 17.45
1.5
1.5K 1.2 1.5
131.86

14.01

12.01

Carbon

2.27

K 1.2 0.28
107.24
2.34
Carbon

Nitrogen

0.001

K 1.2 0.39
70.14
2.27
Nitrogen

16.00

14.01

19.00

16.00

Oxygen

0.001

Fluorine

K 1.2 0.53
50.90
0.001
Oxygen

Helium

10

0.001

K 1.2 0.68
38.91
0.001
Fluorine

0.0002

20.18

10

19.00

Neon

20.18

0.0009

K 1.2 0.85
0.001
Neon 30.8

0.0009

K 1.2
K 1.2
K 1.2
K 1.2
K 1.2
0.28
0.39
0.53
0.68
0.85
K
K
K
K
K
42.51 0.28 1.2 43.31 107.24 0.39 1.2 33.60 70.14 0.53 1.2 25.10 50.90 0.68 1.2 90.60 38.91 0.85 1.2 69.1 30.8
0.28
0.39
0.53
0.68
0.85
14 K 1.2 28.09 43.31 K 1.2 30.97 33.60 K 1.2 32.07 25.10 K 1.2 35.45 90.60 K 1.2 39.95 69.1
15
16
17
18
26.98
14
28.09
15
30.97
16
32.07
17
35.45
18
39.95

Silicon

2.33

K 1.2 1.7Silicon
109.21
2.70

K 1.2
145.12
Kb 1
17.45
1.5Kb 1 35.31
K 1
K 1
1.5
131.86
1.5
K 1
35.31
31
69.72
32
65.41
31
69.72
Kb 1

28

12.01

AlAl Si Si P P S S Cl Cl ArAr
13

K 1.2

58.93

0.18

K 1.2

13

10.81

4.00

0.0002

1.7K 1.2 1.7

144.58
1.8K 1.2 1.7
101.67

Phosphorus

1.82

Sulphur

2.07

K 1.2 2.0Phosphorus K1.82 2.3Sulphur

1.2
89.56
75.85
2.33

K 1.2
141.03
109.21 2.0K 1.2 2.0
Kb 1
2.0
144.58 2.1K 1.2 83.20
1.7Kb 1 30.04
2.0Kb 1 25.88
K 1
1.8
2.1
101.67
1.7
2.0
K 1
30.04 K 1 74.92
72.64
33
32
72.64
33

K 1.2
110.69
89.56 2.3K 1.2 2.3
Kb 1
2.3
141.03 2.5K 1.2 70.28
2.3Kb 1 22.53
K 1
2.5
83.20
2.3
25.88 K 1 78.96
34
74.92
34

Chlorine

0.003

K 1.2 2.6Chlorine
65.49
2.07

K 1.2
2.6
75.85 2.6K 1.2 92.76
Kb 1
2.6
110.69 2.8K 1.2 60.49
70.28 Kb 1 2.8
22.53
35
79.90
78.96
35

Argon

0.002

K 1.2 3.0Argon
57.32
0.003

0.002

K 1.2
3.0
65.49 3.0K 1.2 79.86 57.32
Kb 1
3.0
92.76 3.2K 1.2 52.79 79.86
60.49 Kb 1 3.2 52.79
36
83.80
79.90
36
83.80

Co NiNi Cu ZnZn Ga Ge AsAs SeSe BrBr KrKr

Co
Cu
Ga Ge
27

28

58.93

8.56

Nickel

29

58.69

8.91

Copper

30

63.55

8.93

Zinc

7.13

Gallium

5.91

Germanium

5.32

Arsenic

5.78

6.9Cobalt
52.79

K 1.2 7.5Nickel
48.67
8.56

K 1.2 8.0Copper
45.02
8.91

K 1.2 8.6Zinc 41.80

8.93

K7.13 9.2Gallium
1.2
38.91

K 1.2 9.9Germanium K 1.2 10.5

36.32 5.32 Arsenic
33.99
5.91

6.9K 1.2
7.7K 1.2

K 1.2

K 1.2

K 1.2

K 1.2

K 1.2

0.8Kb 1
0.8L 1
Lb 1

77.89 52.79
6.9
47.46 Kb 1
6.9
77.89
33.77 L 1 0.9Kb 1 30.70
7.7
8.3
47.46
Lb 1
33.12 33.77 0.9L 1 30.08
0.8
0.9
7.5Lb 1 134.33
K 1.2
0.8
0.9
33.12
8.3K 1.2
Kb 1
112.81
7.5

102.91

7.5K 1.2 71.26

7.5
8.3K 1.2 43.72
7.5

46

8.0K 1.2 65.55

8.0
8.9K 1.2 40.45
8.0

48.67
Kb 1
71.26
L 1
8.9
43.72 0.9Kb 1 28.06
Lb 1
0.9
30.70 1.0L 1 27.45
K 1.2 8.0Lb 1 117.85
1.0
30.08
8.9K 1.2 8.0
Kb 1
101.26
134.33
8.3
8.9
Kb 1
112.81 Kb 1 107.87
106.42
47
46
106.42
47

8.6K 1.2 60.58

8.6
9.6K 1.2 37.52
8.6

45.02
Kb 1
65.55
L 1
9.6
40.45 1.0Kb 1 25.74
Lb 1
1.0
28.06 1.0L 1 25.18
K 1.2 8.6Lb 1 105.87
1.0
27.45
9.6K 1.2 91.98
Kb 1
8.6
117.85
9.6
101.26 Kb 1 112.41
48
107.87
48

9.2
41.80 9.2K 1.2 56.20
10.3 1.2 34.90
Kb 1
9.2
K

60.58
L 1
10.3
37.52 1.1Kb 1 23.69
Lb 1
1.1
25.74 1.1L 1 23.12
K 1.2 9.2Lb 1 96.35
1.1
25.18
10.3 1.2 84.24
Kb 1
9.2
K
105.87
10.3
91.98 Kb 1 114.82
49
112.41
49

9.9K 1.2 52.31

9.9
11.0 1.2 32.56
9.9
K

38.91
Kb 1
56.20
L 1
11.0
34.90 1.2Kb 1 21.88
Lb 1
1.2
23.69 1.2L 1 21.33
K 1.2 9.9Lb 1 88.44
1.2
23.12
11.0 1.2 77.64
Kb 1
9.9
K
96.35
11.0
84.24 Kb 1 118.71
50
114.82
50

10.5
36.32 10.5K 1.2 48.83
11.7 1.2 30.44
Kb 1
10.5
K
K 1.2

52.31
L 1
11.7
32.56 1.3Kb 1 20.25
Lb 1
1.3
21.88 1.3L 1 19.71
K 1.2 10.5 1 81.69
1.3
21.33 Lb
11.7 1.2 71.90
Kb 1
10.5
K
88.44
11.7
77.64 Kb 1 121.76
51
118.71
51

Selenium

4.81

Bromine

3.12

K 1.2 11.2
31.89
5.78
Selenium

K 1.2 11.9
29.96
4.81
Bromine

K 1.2

K 1.2

48.83
L 1
12.5
30.44 1.4Kb 1 18.82
Lb 1
1.4
20.25 1.4L 1 18.28
K 1.2 11.2 1 75.84
1.4
19.71 Lb
12.5 1.2 66.86
Kb 1
11.2
K
81.69
12.5
71.90 Kb 1 127.60
52
121.76
52

45.71
L 1
13.3
28.52 1.5Kb 1 17.52
Lb 1
1.5
18.82 1.5L 1 16.99
K 1.2 11.9 1 70.69
1.5
18.28 Lb
13.3 1.2 62.39
Kb 1
11.9
K
75.84
13.3
66.86 Kb 1 126.90
53
127.60
53

Tellurium

Iodine

11.2
33.99 11.2K 1.2 45.71
12.5 1.2 28.52
Kb 1
11.2
K

11.9
31.89 11.9K 1.2 42.88
13.3 1.2 26.79
Kb 1
11.9
K

Krypton

0.003

K 1.2 12.6
28.21
3.12
Krypton

0.003

12.6
K
29.96 12.6 1.2 40.32
14.1 1.2 25.20
Kb 1
12.6
K
K 1.2

42.88
L 1
26.79
Lb 1
17.52
16.99
70.69
62.39
54

28.21
40.32
1.6Kb 1 126.81
14.1
25.20
1.6L 1 120.14
1.6
126.81
1.6
Lb 1
120.14
131.29

Rh PdPd Ag Cd In In Sn Sb TeTe I I XeXe

Rh
Ag Cd
Sn Sb
45

um

102.91

12.41

20.2
17.51
Rhodium

20.2 1.2 24.87

20.2
K
22.7 1.2 15.57
20.2
K
2.7Kb 1
2.8L 1

63.46
22.7

Kb 1

192.22

60.05
2.7
20.2 1 39.82
2.8
Lb
22.7 1.2 35.51
20.2
K
22.7

Palladium

12.02

K 1.2 21.2
16.71
12.41
Palladium
21.2
17.51 21.2K 1.2 23.73
23.8 1.2 14.85
Kb 1
21.2
K
K 1.2

24.87
L 1
23.8
15.57 2.8Kb 1 59.95
Lb 1
2.8
63.46 3.0L 1 56.63
K 1.2 21.2 1 37.94
3.0
Lb
60.05
Kb 1
21.2
K
39.82 23.8 1.2 33.60
23.8
35.51 Kb 1 195.08
78
192.22
78

Silver

10.55

K 1.2 22.2
15.96
12.02
Silver

22.2
K
16.71 22.2 1.2 22.66
24.9 1.2 14.18
Kb 1
22.2
K
K 1.2

23.73
L 1
24.9
14.85 3.0Kb 1 56.75
Lb 1
3.0
59.95 3.2L 1 53.50
K 1.2 22.2 1 36.19
3.2
Lb
56.63
Kb 1
22.2
K
37.94 24.9 1.2 32.04
24.9
33.60 Kb 1 196.97
79
195.08
79

Cadmium

8.69

K 1.2 23.1
15.27
10.55
Cadmium

23.1
K
15.96 23.1 1.2 21.66
26.1 1.2 13.55
Kb 1
23.1
K
K 1.2

22.66
L 1
26.1
14.18 3.1Kb 1 53.82
Lb 1
3.1
56.75 3.3L 1 50.63
K 1.2 23.1 1 34.65
3.3
Lb
53.50
Kb 1
23.1
K
36.19 26.1 1.2 30.59
26.1
32.04 Kb 1 200.59
80
196.97
80

Indium

7.31

K 1.2 24.2
14.61
8.69
Indium

24.2
K
15.27 24.2 1.2 20.72
27.3 1.2 12.96
Kb 1
24.2
K
K 1.2

21.66
L 1
27.3
13.55 3.3Kb 1 51.12
Lb 1
3.3
53.82 3.5L 1 47.99
K 1.2 24.2 1 33.04
3.5
Lb
50.63
Kb 1
24.2
34.65 27.3K 1.2 29.24
27.3
30.59 Kb 1 204.37
81
200.59
81

Tin

7.29

K7.31 25.2
1.2
Tin

13.99

25.2
K
14.61 25.2 1.2 19.84
28.5 1.2 12.41
Kb 1
25.2
K
K 1.2

20.72
L 1
28.5
12.96 3.4Kb 1 48.64
Lb 1
3.4
51.12 3.7L 1 45.56
K 1.2 25.2 1 31.62
3.7
Lb
47.99
Kb 1
25.2
K
33.04 28.5 1.2 27.97
28.5
29.24 Kb 1 207.20
82
204.37
82

Antimony

6.64

K7.29 26.4
1.2
13.41
Antimony

26.4
K
13.99 26.4 1.2 19.01
29.7 1.2 11.89
Kb 1
26.4
K
K 1.2

19.84
L 1
29.7
12.41 3.6Kb 1 46.34
Lb 1
3.6
48.64 3.8L 1 43.31
K 1.2 26.4 1 30.28
3.8
Lb
45.56
Kb 1
26.4
K
31.62 29.7 1.2 26.78
29.7
27.97 Kb 1 208.98
83
207.20
83

6.23

K 1.2 27.4
12.87
6.64
Tellurium

27.4
13.41 27.4K 1.2 18.23
31.0 1.2 11.40
Kb 1
27.4
K
K 1.2

19.01
L 1
31.0
11.89 3.8Kb 1 44.20
Lb 1
3.8
46.34 4.0L 1 41.21
K 1.2 27.5 1 29.02
4.0
Lb
43.31
Kb 1
27.5
30.28 31.0K 1.2 25.67
31.0
26.78 Kb 1 (209)
84
208.98
84

4.93

K 1.2 28.6
12.35
6.23
Iodine

28.6
K
12.87 28.6 1.2 17.50
32.3 1.2 10.94
Kb 1
28.6
K
K 1.2

18.23
L 1
32.3
11.40 3.9Kb 1 42.22
Lb 1
3.9
44.20 4.2L 1 39.27
K 1.2 28.6 1 27.84
4.2
Lb
41.21
Kb 1
28.6
K
29.02 32.3 1.2 24.62
32.3
25.67 Kb 1 (210)
85
(209)
85

54

126.90

Xenon

131.29

0.005

K 1.2 29.7
11.85
4.93
Xenon

0.005

29.7
K
12.35 29.7 1.2 16.81
33.6 1.2 10.50
Kb 1
29.7
K
K 1.2

11.85
17.50
16.81
L 1
33.6
10.94 4.1Kb 1 40.37 10.50
Lb 1
4.1
42.22 4.4L 1 37.42 40.37
39.27 Lb 1 4.4
37.42
27.84
24.62
86
(222)
(210)
86
(222)

Ir Ir PtPt Au Hg Tl Tl PbPb Bi Bi PoPo AtAt Rn

Au Hg
Rn
77

22.65

Iridium

Platinum
22.65

21.46

Platinum

39.21 L 1 9.4 38.06

10.7 1 33.42
Lb 1
9.2
9.4
L
39.21 11.1L 1 32.29
2.0Lb 1 91.50
M 1
10.7
11.1
33.42 2.0Lb 1 87.53
9.2M 1 97.24
9.4M 1 93.62
L 1
2.0
2.0
91.50
10.7 1 80.01
Lb 1
9.2
9.4
L
97.24 11.1L 1 76.91
10.7
Lb 1
80.01 Lb 1 11.1
9.2

150.36

63

151.96

Gold

19.28

21.46

Gold

36.96
Lb 1
9.7
38.06 11.4L 1 31.22
2.1Lb 1 83.83
M 1
11.4
32.29
9.7M 1 90.27
L 1
2.1
87.53
Lb 1
9.7
93.62 11.4L 1 73.98
76.91 Lb 1 11.4
L 1

9.7

64

157.25

Mercury
19.28

13.53

Mercury

35.90
Lb 1
10.0
36.96 11.8L 1 30.19
2.1Lb 1 80.49
M 1
11.8
31.22
10.0 1 87.13
L 1
2.1
M
83.83
Lb 1
10.0
90.27 11.8L 1 71.22
73.98 Lb 1 11.8
L 1

10.0

65

158.93

Thallium
13.53

11.86

Thallium

34.92
Lb 1
10.3
L
35.90 12.2 1 29.20
2.3Lb 1 77.30
M 1
12.2
30.19
10.3 1 84.20
L 1
2.3
M
80.49
Lb 1
10.3
L
87.13 12.2 1 68.62
71.22 Lb 1 12.2
L 1

10.3

66

162.50

Lead

11.86

11.34

Lead

33.93
Lb 1
10.6
L
34.92 12.6 1 28.25
2.3Lb 1 74.41
M 1
12.6
29.20
10.6 1 81.45
L 1
2.3
M
77.30
Lb 1
10.6
L
84.20 12.6 1 66.16
68.62 Lb 1 12.6
L 1

10.6

67

164.93

Bismuth
11.34

9.81

Bismuth

33.00
Lb 1
10.8
L
33.93 13.0 1 27.34
2.4Lb 1 71.67
M 1
13.0
28.25
10.8 1 78.86
L 1
2.4
M
74.41
Lb 1
10.8
L
81.45 13.0 1 63.82
66.16 Lb 1 13.0
L 1

10.8

68

167.26

Polonium
9.81

L 1

9.32

Astatine

Polonium

11.1

Lb 1
L
33.00 13.4 1
27.34 Lb 1
11.1
L 1
71.67
Lb 1
L
78.86 13.4 1
63.82 Lb 1

69

9.32

7.00

Astatine

Radon
7.00

0.01

Radon

0.01

32.11 L 1 11.4 31.26 L 1 11.7 30.44

26.47 Lb 1 13.9 1 25.64 Lb 1 14.3 1 24.84 30.44
11.1
32.11 L 11.4 31.26 L 11.7
13.4
26.47 Lb 1 13.9 25.64 Lb 1 14.3 24.84
76.41
61.59 76.41
11.1
13.4
61.59

70

168.93

173.04

71

174.47

Sm EuEu Gd TbTb Dy Ho ErEr Tm Yb LuLu

Sm
Gd
Dy Ho
Tm Yb
62

rium

150.36

7.52

5.6Samarium
101.12
5.6L 1
6.2L 1
Lb 1

63

Europium

151.96

5.24

L7.52 5.9Europium
1
96.23

64

Gadolinium

157.25

7.90

L5.24 6.1Gadolinium
1
91.87

65

Terbium

158.93

8.23

L7.90 6.3Terbium
1
87.87

66

Dysprosium

67

162.50

8.55

Holmium

8.80

L8.23 6.5Dysprosium L8.55 6.7Holmium

1
1
84.15
80.73

Erbium

95

(243)

96

(247)

97

(247)

98

(251)

99

(252)

167.26

9.07

L8.80 7.0Erbium
1
77.58

L 1
L 1
L 1
L 1
66.22 101.12 5.9L 1 63.55 96.23 6.1L 1 61.09 L 1 6.3L 1 58.78 L 1 6.5L 1 56.59 84.15 6.7L 1 54.53 80.73
5.6
5.9
6.1
6.3
6.5
6.7
91.87
87.87
Lb 1
Lb 1
Lb 1
Lb 1
Lb 1
59.49 66.22 6.5L 1 56.96 63.55 6.7L 1 54.59 Lb 1 7.0L 1 52.36 58.78 7.2L 1 50.27 56.59 7.5L 1 48.30 54.53
5.6
5.9
6.1
6.3
6.5
6.7
61.09
6.2
6.5
6.7
7.0
7.2
7.5
Lb 1
Lb 1
Lb 1
Lb 1
Lb 1
59.49
56.96
54.59
52.36
50.27
48.30

(244)

68

164.93

7.0L 1
7.8L 1

100

Lb 1

69

70

168.93

Thulium

9.32

L9.07 7.2Thulium
1
74.63

Ytterbium

6.97

L9.32 7.4Ytterbium
1
71.89

52.60 L 1 7.2L 1 50.78 L 1 7.4L 1 49.06

7.0
7.2
7.4
77.58
74.63
Lb 1
Lb 1
46.43 52.60 8.1L 1 44.67 50.78 8.4L 1 42.99
7.0
7.2
7.4
7.4Lb 1 136.36
L 1
7.8
8.1
8.4
Lb 1
46.43
44.67
8.4L 1 110.04
Lb1
7.4
(257)

101

(258)

71

173.04

Lutetium

174.47

9.84

L6.97 7.7Lutetium
1
69.31

7.7
71.89 7.7L 1 47.42
7.7
49.06 8.7L 1 41.40
7.7Lb 1 128.12
L 1
8.7
42.99
Lb1
7.7
136.36 8.7L 1 104.46
8.4
8.7
102 Lb1 (259) 110.04 Lb1 (262)
103
(258)
102
(259)
103
L 1
Lb 1

PuPu Am Cm BkBk CfCf EsEs Fm Md No Lr Lr

Am Cm
Fm Md No
94

nium

(244)

19.84

14.3
35.50
Plutonium
14.3 1
L
18.3

Lb 1

95

Americium

(243)

13.69

Curium

96

(247)

13.51

Berkelium

97

(247)

14.79

98

Californium

(251)

15.1

99

Einsteinium

L 1
34.65 13.69 15.0 33.84 L 1 15.3 33.04 L 1 15.7 32.38 15.1
19.84 14.6
Americium L 1
Curium
13.51
Berkelium
14.79
Californium
L 1
L 1
L 1
L 1
24.90 35.50 14.6 1 24.32 34.65 15.0 1 23.76 33.84 15.3 1 23.20 33.04 15.7 1 22.68 32.38
14.3
14.6
15.0
15.3
15.7
L
L
L
L
Lb 1
Lb 1
Lb 1
Lb 1
19.39 24.90 18.8 1 18.81 24.32 19.4 1 18.26 23.76 20.0 1 17.74 23.20 20.6 1 17. 22 22.68
14.3
14.6
15.0
15.3
15.7
L
L
L
L
18.3
19.39 Lb 1 18.8 18.81 Lb 1 19.4 18.26 Lb 1 20.0 17.74 Lb 1 20.6 17. 22

(252)

13.5

Einsteinium

100

Fermium
13.5

(257)

101

Mendelevium

Fermium

Mendelevium

Nobelium

Nobelium

Lawrencium

Lawrencium

43

9.84

69.31
47.42
41.40
128.12
104.46
(262)

Our Portfolio for Elemental Analysis

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H
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Na

Mg

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11

19

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20

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21

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22

23

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25

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26

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27

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37

55

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56

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Ra

57-70

87

88
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**

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87

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75

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24

Pr

Nd

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Pa

103

104

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58

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22

Sc
actinium Ti
yttrium
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3989
40
Y
Zr
*

89-102

**

Ac

Ce
vanadium

23

V
thorium
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90
41
Nb

Th

lutetium

hafnium

Lu

Hf

Ta

rutherfordium

dubnium

71

lawrencium

103

Lr

lanthanum

57

La

72

73

105

59

chromium

manganese

25

Cr Mn
protactinium
molybdenum
technetium
42 91 43
Mo Tc

106

107

60

iron

26

cobalt

27

Fe
uranium Co
ruthenium
rhodium
4492
45
Ru
Rh

Pm
platinum

gold

Re

Os

Ir

Pt

seaborgium

bohrium

hassium

meitnerium

ununnilium

77

78

Spark Spectrometers Uun

Rf
Db Sg
Bh
Hs
Mt
104

cerium

105

praseodymium

106

neodymium

107

promethium

108

samarium

109

europium

CS/ONH-AnalyzersEu
Ce
Pr
Nd Pm Sm
58

59

60

61

62

63

110

Uun

109

110

carbon

Eu

zinc

gallium

30

31

Gd
Cm

Ga Ge
americium
indium
tin
4995
50
In
Sn

Am

lead

Au

Hg

Tl

Pb

unununium

ununbium

80

81

64
P

32

germanium

thallium

111

phosphorus
europium silicon gadolinium
13
14
15

63 Si
Al

mercury

79

nitrogen

aluminium

Pu

Np

iridium

76

Mt

Ni
Zn
neptunium Cu
plutonium
palladium
silver
cadmium
93
46
47 94 48
Pd
Ag Cd

osmium

75

copper

Pt

ununnilium

boron

Sm

28

rhenium

74

Ir

62

29

nickel

78

meitnerium

108

61

46

77

Os

rutherfordium

21

57-70

45

76

lawrencium

scandium

38

francium

72

57

20

56

71

41

lanthanum

89-102

lithium

40

82

arsenic

33

As
curium
antimony
96
51
Sb
bismuth

83

Bi

ununquadium

112

114

Uuu Uub

Uuq

gadolinium

terbium

dysprosium

holmium

erbium

thulium

Gd

Tb

Dy

Ho

Er

Tm

64

65

66

67

68

69

actinium

thorium

protactinium

uranium

neptunium

plutonium

americium

curium

berkelium

californium

einsteinium

fermium

mendelevium

Ac

Th

Pa

Np

Pu

Am

Cm

Bk

Cf

Es

Fm

Md

89

90

91

92

Spark Spectrometers
CS/ONH-Analyzers

44

93

94

95

96

97

98

99

100

101

Handheld XRF-Analyze

-XRF Spectromete

helium

He
boron

carbon

nitrogen

oxygen

fluorine

neon

10

Ne

aluminium

silicon

phosphorus

sulfur

chlorine

argon

Al

Si

Cl

Ar

zinc

gallium

germanium

selenium

bromine

krypton

13

cobalt

nickel

27

copper

28

29

30

31

14

15

16

arsenic

32

33

34

17

18

35

36

Co

Ni

Cu

Zn

Ga

Ge

As

Se

Br

Kr

rhodium

palladium

silver

cadmium

indium

tin

antimony

tellurium

iodine

xenon

Rh

Pd

Ag

Cd

In

Sn

Sb

Te

Xe

iridium

platinum

gold

mercury

thallium

lead

bismuth

polonium

astatine

radon

Tl

Pb

Bi

Po

At

45

46

77

47

78

48

79

49

80

81

Ir

Pt

Au

Hg

meitnerium

ununnilium

unununium

ununbium

109

110

111

gadolinium

63

Eu
titanium

22

terbium

64

vanadium

23

Gd

chromium

24

Tb

manganese

25

Am
hafnium

Hf

iron

26

Dy
cobalt

27

84

54

85

86

Rn
helium

He
carbon

nitrogen

oxygen

fluorine

neon

Ne

silicon
thulium
14

phosphorus

holmium

67

nickel

28

Ho

copper

29

Co
Cu
californium Nieinsteinium
rhodium
palladium
silver
98
9947
45
46
Rh
Pd
Ag

68 Al

Er

zinc

30

gallium

31

Zn
fermiumGa
cadmium
indium
48100 49
Cd
In

bohrium

hassium

Sg

Bh

Hs

cerium

praseodymium

neodymium

promethium

samarium

europium

Ce

Pr

Nd

Pm

Sm

Eu

thorium

protactinium

uranium

neptunium

plutonium

americium

curium

berkelium

californium

einsteinium

fermium

mendelevium

Pa

Np

Pu

Am

Cm

Bk

Cf

Es

Fm

Md

91

92

park Spectrometers

S/ONH-Analyzers

93

ununbium

62

94

79

80

lead

bismuth

Tl

Pb

Bi

35

18

36

iodine

xenon

Xe

53

54

No

90

unununium

78

81

82

83

No

17

nobelium

Th

61

ununnilium

108

77

thallium

34

seaborgium

76

Md

Yb

Db

60

meitnerium

33

dubnium

59

Hg

Kr

arsenic

Rf
58

mercury

Au

krypton

Br

32

rutherfordium

107

gold

Pt

bromine

germanium

Re

106

platinum

Ir

selenium

Ge
Se
mendelevium As nobelium
tin
antimony
tellurium
101
50
51 102
52
Sn
Sb
Te

Tm

70S

rhenium

105

iridium

argon

Ar

104

osmium

Os

10

Cl

15

sulfur
ytterbium
16

chlorine

69
Si

tungsten

75

Fm

Ta

74

Cf

tantalum

73

Es

erbiumaluminium
13

Cm

72

Bk

Uuq

66

Ti
Cr Mn Fe
americium V curium
berkelium
zirconium
niobium
molybdenum
technetium
ruthenium
95
9642
40
41
43 97 44
Zr
Nb Mo Tc
Ru

83

53

boron

dysprosium

65

82

52

114

Uun Uuu Uub

europium

51

ununquadium

112

Mt

50

Handheld XRF-Analyzers
Mt Uun Uuu Uub
Uuq
109

63

95

110

111

64

96

terbium

65

97

dysprosium

66

98

astatine

radon

Po

At

Rn

84

85

86

ununquadium

112

114

-XRF Spectrometers
Gd Tb
Dy Ho
Er
Tm
gadolinium

polonium

holmium

67

99

erbium

68

100

thulium

69

101

ytterbium

70

Yb
102

Handheld XRF-Analyzers
-XRF Spectrometers

45

Spectral Lines used for OES

Element
Ag
Ag
Ag
Ag
Ag
Al
Al
Al
Al
Al
Al
As
As
As
Au
Au
Au
B
B
B
B
Ba
Be
Be
Be
Be
Bi
Bi
C
C
C
Ca
Ca
Ca
Ca
Cd
Cd
Cd
Cd
Cd
Cd
Ce
Ce
Ce
Ce
Ce
Co
Co
Co
Cr
Cr

46

Lambda
Air
[nm]
230,9644
235,7920
241,3184
328,0683
338,2890
256,7987
266,0386
305,9933
308,2153
394,4006
396,1520
188,9789
234,9840
289,8710
242,7950
264,1480
267,5950
182,5786
208,9590
249,6770
345,1410
455,4042
234,8610
298,6090
301,9330
313,0420
306,7720
351,0850
133,5207
165,7478
193,0268
393,3664
396,8470
422,6730
443,4960
214,4410
228,8022
308,0827
346,6200
361,0508
467,8149
399,9240
401,2390
413,7646
418,6600
446,0210
228,6156
258,0320
345,3505
265,8590
267,7160

Lambda
Vacuum
[nm]
231,0354
235,8641
241,3918
328,1628
338,3861
256,8757
266,1178
306,0823
308,3048
394,5122
396,2641
189,0420
235,0559
289,9560
242,8687
264,2267
267,6745
182,6410
209,0255
249,7523
345,2399
455,5319
234,9329
298,6910
302,0210
313,1327
306,8612
351,1854
133,5708
165,8122
193,0905
393,4778
396,9593
422,7920
443,6205
214,5085
228,8728
308,1722
346,7193
361,1538
467,9458
400,0371
401,3524
413,8813
418,7780
446,1462
228,6861
258,1093
345,4494
265,9381
267,7956

Type
I Atom
II ION
I
II
II
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
I
II
II
I
I
I
II
I
I
II
I
I
II
II
I
I
II
I
II
I
I
I
II
II
II
II
II
II
II
I
II
II

Element
Cr
Cr
Cr
Cu
Cu
Cu
Cu
Cu
Cu
Cu
Fe
Fe
Fe
Fe
Fe
Fe
Fe
Fe
Fe
Ga
Ge
H
Hf
Hg
Hg
Hg
In
In
In
Ir
K
La
La
Li
Li
Mg
Mg
Mg
Mg
Mg
Mg
Mg
Mg
Mn
Mn
Mn
Mn
Mn
Mn
Mo
Mo

Lambda
Air
[nm]
286,2570
298,9190
425,4332
200,0348
224,2618
296,1160
324,7540
327,3960
453,0819
510,5540
187,6710
249,3260
259,9400
271,4410
273,0730
281,3287
360,8859
371,9935
238,2040
417,2040
303,9067
121,5144
277,3360
253,6520
435,8350
579,0660
260,1760
293,2630
451,1323
380,0120
766,4900
412,3230
433,3753
497,1750
610,3650
279,0790
279,5530
285,2130
291,5450
382,9350
383,8290
448,1130
517,2699
257,6100
263,8170
293,3060
346,0330
403,3073
403,4490
202,0300
277,5400

Lambda
Vacuum
[nm]
286,3411
299,0062
425,5529
200,0996
224,3314
296,2025
324,8477
327,4904
453,2089
510,6963
187,7340
249,4012
260,0177
271,5215
273,1538
281,4116
360,9888
372,0993
238,2767
417,3216
303,9951
121,5668
277,4179
253,7282
435,9575
579,2266
260,2538
293,3488
451,2588
380,1199
766,7010
412,4393
433,4972
497,3137
610,5340
279,1613
279,6354
285,2968
291,6304
383,0437
383,9379
448,2387
517,4140
257,6872
263,8956
293,3918
346,1321
403,4213
403,5630
202,0952
277,6219

Type
I Atom
II ION
II
II
I
II
II
I
I
I
I
I
II
II
II
II
II
I
I
I
II
I
I
I
II
I
I
I
I
I
I
I
I
II
II
I
I
II
II
I
I
I
I
II
I
II
II
II
II
I
I
II
II

Element
Mo
Mo
Mo
Mo
N
N
Na
Na
Nb
Nb
Nb
Nb
Nb
Nb
Nd
Ni
Ni
Ni
Ni
Ni
Ni
Ni
Ni
Ni
Ni
Ni
O
P
P
P
Pb
Pb
Pb
Pb
Pb
Pd
Pd
Pd
Pr
Pt
Pt
Pt
Rh
Ru
S
Sb
Sb
Sb
Sb
Sb
Sb

Lambda
Air
[nm]
281,6150
290,9120
308,7620
386,4110
149,2192
174,4631
588,9950
589,5920
210,9420
313,0790
319,4980
410,0400
410,0920
416,4660
410,9460
218,5500
225,3850
231,6040
243,7890
341,4760
351,5054
352,4540
361,9392
376,9455
471,4420
490,4413
130,1661
178,2249
253,5650
255,3262
220,3505
283,3052
322,0538
405,7820
416,8033
324,2700
340,4580
360,9550
418,9480
265,9450
270,5890
299,7970
343,4890
349,8940
180,6688
206,8341
217,5810
231,1470
259,8050
276,9950
287,7920

Lambda
Vacuum
[nm]
281,6979
290,9972
308,8517
386,5206
149,2625
174,5252
589,1583
589,7558
211,0089
313,1698
319,5904
410,1557
410,2078
416,5834
411,0620
218,6184
225,4548
231,6752
243,8629
341,5740
351,6059
352,5548
362,0424
377,0526
471,5739
490,5783
130,2168
178,2870
253,6412
255,4028
220,4193
283,3885
322,1468
405,8966
416,9208
324,3635
340,5557
361,0580
419,0661
266,0241
270,6692
299,8844
343,5875
349,9941
180,7311
206,9001
217,6492
231,2181
259,8827
277,0768
287,8764

Type
I Atom
II ION
II
II
II
I
I
I
I
I
II
II
II
I
I
I
II
II
II
II
II
I
I
I
I
I
I
I
I
I
I
I
II
I
I
I
I
I
I
I
II
I
I
I
I
I
I
I
I
I
I
I
I

Element
Sb
Sc
Se
Si
Si
Si
Si
Sm
Sn
Sn
Sn
Sn
Sn
Sr
Sr
Ta
Ta
Te
Te
Te
Te
Th
Ti
Ti
Ti
Ti
Ti
Ti
Ti
Tl
Tl
V
V
V
V
V
W
W
W
Y
Y
Zn
Zn
Zn
Zn
Zn
Zr
Zr
Zr
Zr

Lambda
Air
[nm]
326,7510
361,3840
196,0259
212,4150
251,6123
288,1595
390,5523
443,4320
189,9278
266,1248
276,1780
283,9990
317,5050
460,7330
487,2490
240,0630
331,1160
169,9536
185,6573
214,2750
238,5780
401,9129
311,2050
324,1990
337,2800
365,3500
367,1670
368,5200
498,1730
351,9240
377,5720
214,0087
288,2500
311,0710
369,2225
437,9240
209,8600
220,4480
400,8750
371,0300
464,3700
206,1910
213,8560
250,2001
334,5020
481,0530
332,6800
343,8230
349,6210
357,2470

Lambda
Vacuum
[nm]
326,8452
361,4871
196,0901
212,4821
251,6880
288,2440
390,6629
443,5565
189,9910
266,2040
276,2596
284,0825
317,5969
460,8621
487,3851
240,1361
331,2113
170,0000
185,7200
214,3425
238,6508
402,0265
311,2953
324,2926
337,3769
365,4541
367,2716
368,6249
498,3120
352,0246
377,6792
214,0761
288,3345
311,1612
369,3276
438,0471
209,9266
220,5168
400,9883
371,1356
464,5000
206,2569
213,9234
250,2755
334,5982
481,1875
332,7757
343,9216
349,7210
357,3490

Type
I Atom
II ION
I
II
I
I
I
I
I
II
II
I
I
I
I
I
I
I
I
I
I
I
I
II
II
II
II
I
I
II
I
I
I
II
II
II
I
I
II
II
I
II
II
II
I
II
I
I
II
II
II
II

47

X-ray Diffractometry Tables

Conversion from the 2 Bragg angle using Ag, Mo and Cu radiation to
resolution and vice versa.
Calculations based on Braggs Law: 2 d sin = n

For , the mean of 1 and 2 (2/3 1 + 1/3 2) was taken, resulting in following wavelengths:
Ag
0.56083
Mo
0.71073
Cu
1.54178

2Ag ()

2Mo ()

2Cu ()

d ()

sin /

2Ag ()

2Mo ()

d ()

sin /

13.21

14.07

118.84

10.000

0.050

150.00

164.77

0.664

0.754

13.63

14.61

110.00

18.845

0.057

153.32

169.30

0.625

0.800

16.43

18.15

117.74

15.000

0.100

153.82

170.00

0.620

0.807

17.24

19.18

120.00

14.439

0.113

160.00

178.64

0.561

0.892

17.89

10.00

121.80

14.077

0.123

160.96

180.00

0.553

0.904

10.00

12.68

127.73

13.217

0.155

167.83

190.00

0.503

0.995

10.73

13.61

129.78

13.000

0.167

168.23

190.59

0.500

1.000

10.80

13.70

130.00

12.979

0.168

170.00

193.25

0.489

1.023

12.88

16.34

135.92

12.500

0.200

174.38

100.00

0.464

1.078

14.29

18.14

140.00

12.254

0.222

180.00

109.09

0.436

1.146

15.75

20.00

144.26

12.046

0.244

180.54

110.00

0.434

1.153

16.12

20.47

145.34

12.000

0.250

184.60

117.05

0.417

1.200

17.69

22.47

150.00

11.824

0.274

186.22

120.00

0.410

1.219

19.37

24.62

155.10

11.667

0.300

189.02

125.35

0.400

1.250

20.00

25.43

157.03

11.615

0.310

190.00

127.30

0.397

1.261

20.96

26.65

160.00

11.542

0.324

191.31

130.00

0.392

1.275

21.55

27.41

161.85

11.500

0.333

195.72

140.00

0.378

1.322

23.57

30.00

168.31

11.373

0.364

199.32

150.00

0.368

1.359

24.09

30.66

170.00

11.344

0.372

100.00

152.24

0.366

1.366

25.93

33.03

176.15

11.250

0.400

101.99

160.00

0.361

1.386

27.04

34.47

180.00

11.199

0.417

103.47

168.56

0.357

1.400

29.81

38.05

190.00

11.090

0.459

103.64

170.00

0.357

1.402

30.00

38.29

190.72

11.083

0.461

104.20

180.00

0.355

1.407

31.31

40.00

195.80

11.039

0.481

110.00

0.342

1.461

32.36

41.36

100.00

11.006

0.497

120.00

0.324

1.544

32.57

41.63

100.87

11.000

0.500

127.62

0.313

1.600

34.67

44.37

110.00

10.941

0.531

130.00

0.309

1.616

36.72

47.06

120.00

10.890

0.562

138.36

0.300

1.667

38.50

49.39

130.00

10.851

0.588

140.00

0.298

1.676

38.96

50.00

132.92

10.841

0.595

150.00

0.290

1.722

39.33

50.48

135.36

10.833

0.600

160.00

0.285

1.756

39.97

51.34

140.00

10.820

0.609

170.00

0.281

1.776

40.00

51.37

140.19

10.820

0.610

180.00

0.280

1.783

41.04

52.75

149.00

10.800

0.625

41.14

52.88

150.00

10.798

0.626

41.98

54.00

160.00

10.783

0.639

42.49

54.67

170.00

10.774

0.646

42.66

54.90

180.00

10.771

0.649

46.23

59.67

10.714

0.700

46.48

60.00

10.711

0.704

47.23

61.02

10.700

0.714

48

EPR/ENDOR Frequency Table

Z

Spin
I

0
1

1
1
2
3
3
6
7
9
10
11
13
14
15
17
19
21
22
23
25
27
29
31
33
35
36
37
39
39
40
41
41
43
45
47
49
50
51
53
53
55
57
59
60
61
63
65
67
69
71
73
75
77
79
79
81
83
85
85
87
87
89

n
H
H
H
He
Li
Li
Be
B
B
C
N
N
O
F
Ne
Na
Na
Mg
Al
Si
P
S
Cl
Cl
Cl
Ar
K
K
K
Ca
Ca
Sc
Ti
Ti
V
V
Cr
Mn
Mn
Fe
Co
Co
Ni
Cu
Cu
Zn
Ga
Ga
Ge
As
Se
Se
Br
Br
Kr
Kr
Rb
Rb
Sr
Y

1/2
1/2
1
1/2
1/2
1
3/2
3/2
3
3/2
1/2
1
1/2
5/2
1/2
3/2
3
3/2
5/2
5/2
1/2
1/2
3/2
3/2
2
3/2
7/2
3/2
4
3/2
7/2
7/2
7/2
5/2
7/2
6
7/2
3/2
7/2
5/2
1/2
7/2
5
3/2
3/2
3/2
5/2
3/2
3/2
9/2
3/2
1/2
7/2
3/2
3/2
9/2
9/2
5/2
3/2
9/2
1/2

2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39

Nat. Abund.
[%]
(Half-life)

99.9885
0.0115
(12.32 y)
0.000134
7.59
92.41
100.0
19.9
80.1
1.07
99.636
0.364
0.038
100.0
0.27
(2.6019 y)
100.0
10.00
100.0
4.685
100.0
0.75
75.76
(3.01 E5 y)
24.24
(269 y)
93.258
0.0117
6.730
(1.02 E5 y)
0.135
100.0
7.44
5.41
0.250
99.750
9.501
(3.74 E6 y)
100.0
2.119
100.0
(1925 d)
1.1399
69.15
30.85
4.102
60.108
39.892
7.76
100.0
7.63
(2.95 E5 y)
50.69
49.31
11.500
(10.756 y)
72.17
27.83
7.00
100.0

calc. X-Band
ENDOR Freq.
[MHz at 0.350 T]
(free nucleus)
10.2076432
14.9021186
2.28756617
15.8951945
11.3519357
2.193146
5.791961
2.09429
1.601318
4.782045
3.747940
1.077197
1.511043
2.02098
14.01648
1.177076
1.5527
3.944334
0.91290
3.886082
2.96293
6.03801
1.145104
1.461790
1.71476
1.216786
1.21
0.696337
0.865803
0.382209
1.215637
1.004386
3.625677
0.84144
0.84166
1.487665
3.924649
0.844019
3.8296
3.701688
0.483548
3.527
2.027
1.33399
3.961568
4.2359
0.933986
3.58672
4.55726
0.521409
2.56025
2.855058
0.7760
3.746454
4.038433
0.575479
0.596
1.444247
4.894398
0.648363
0.733223

g = / (I N)

3.8260854
5.58569468
0.857438228
5.95792488
4.25499544
0.8220473
2.1709750
0.784993
0.600214927
1.792433
1.404824
0.40376100
0.56637768
0.757516
5.253736
0.441198
0.5820
1.4784371
0.34218
1.4566028
1.11058
2.26320
0.429214
0.5479162
0.642735
0.4560824
0.454
0.2610049
0.324525
0.143261827
0.4556517
0.3764694
1.358996
0.31539
0.315477
0.5576148
1.4710588
0.31636
1.4354
1.38748716
0.18124600
1.322
0.7598
0.50001
1.484897
1.5877
0.35008196
1.34439
1.70818
0.1954373
0.959647
1.0701486
0.2909
1.404267
1.513708
0.215704
0.2233
0.5413406
1.834545
0.243023
0.2748308

g N / ge B

1.040669 E03
1.519270 E03
2.332173 E04
1.620514 E03
1.157329 E03
2.235912 E04
5.904902 E04
2.13513 E04
1.632543 E04
4.875293 E04
3.821023 E04
1.098202 E04
1.540508 E04
2.06039 E04
1.428980 E03
1.20003 E04
1.583 E04
4.021247 E04
9.3071 E05
3.961859 E04
3.02070 E04
6.15575 E04
1.16743 E04
1.490294 E04
1.748195 E04
1.240513 E04
1.234 E04
7.099152 E05
8.82686 E05
3.896623 E05
1.239341 E04
1.023971 E04
3.696376 E04
8.5784 E05
8.58076 E05
1.516674 E04
4.001178 E04
8.6048 E05
3.9043 E04
3.773869 E04
4.92977 E05
3.596 E04
2.067 E04
1.3600 E04
4.038817 E04
4.318525 E04
9.521988 E05
3.6567 E04
4.6461 E04
5.315759 E05
2.61017 E04
2.910730 E04
7.911 E05
3.819508 E04
4.117181 E04
5.86701 E05
6.075 E05
1.472409 E04
4.989836 E04
6.61005 E05
7.475208 E05

Quadrupole
Moment Q
[fm2 =
0.01 barn]

0.286

0.0808
4.01
5.288
8.459
4.059
2.044
2.558
10.155
10.4
19.94
14.66

6.78
8.165
1.80
6.435
5.85
7.3
7.11
6.7
4.08
22.0
30.2
24.7
21
5.2
15 or 2.8
33
42
44
16.2
22.0
20.4
15
17.1
10.7
19.6
31.4
80
30.5
25.4
25.9
43.3
27.6
13.35
33.5

49

EPR/ENDOR Frequency Table

Z

Spin
I

40
41
42

91
93
95
97
99
99
101
103
105
105
107
109
111
113
113
115
115
117
119
121
123
125
123
125
127
129
129
131
133
134
135
137
133
135
137
137
138
139
141
143
145
147
147
149
151
151
152
153
154
155
155
157
157
158
159
161
163
165
167
169
171
171
173

Zr
Nb
Mo
Mo
Tc
Ru
Ru
Rh
Rh
Pd
Ag
Ag
Cd
Cd
In
In
Sn
Sn
Sn
Sb
Sb
Sb
Te
Te
I
I
Xe
Xe
Cs
Cs
Cs
Cs
Ba
Ba
Ba
La
La
La
Pr
Nd
Nd
Pm
Sm
Sm
Sm
Eu
Eu
Eu
Eu
Eu
Gd
Gd
Tb
Tb
Tb
Dy
Dy
Ho
Er
Tm
Tm
Yb
Yb

5/2
9/2
5/2
5/2
9/2
5/2
5/2
1/2
7/2
5/2
1/2
1/2
1/2
1/2
9/2
9/2
1/2
1/2
1/2
5/2
7/2
7/2
1/2
1/2
5/2
7/2
1/2
3/2
7/2
4
7/2
7/2
1/2
3/2
3/2
7/2
5
7/2
5/2
7/2
7/2
7/2
7/2
7/2
5/2
5/2
3
5/2
3
5/2
3/2
3/2
3/2
3
3/2
5/2
5/2
7/2
7/2
1/2
1/2
1/2
5/2

43
44
45
46
47
48
49
50
51
52
53
54
55

56
57
59
60
61
62
63

64
65
66
67
68
69
70

50

Nat. Abund.
[%]
(Half-life)
11.22
100.0
15.90
9.56
(2.1 E5 y)
12.76
17.06
100.0
(35.36 h)
22.33
51.839
48.161
12.80
12.22
4.29
95.71
0.34
7.68
8.59
57.21
42.79
(2.75856 y)
0.89
7.07
100.0
(1.57 E7 y)
26.4006
21.2324
100.0
(2.0652 y)
(2.3 E6 y)
(30.07 y)
(10.51 y)
6.592
11.232
(6 E4 y)
0.090
99.910
100.0
12.2
8.3
(2.623 y)
14.99
13.82
(90 y)
47.81
(13.537 y)
52.19
(8.593 y)
(4.753 y)
14.80
15.65
(71 y)
(180 y)
100.0
18.889
24.896
100.0
22.869
100.0
(1.92 y)
14.28
16.13

calc. X-Band
ENDOR Freq.
[MHz at 0.350 T]
(free nucleus)
1.39118
3.6583
0.9756
0.9962
3.3703
0.684
0.764
0.47169
3.39
0.685
0.606574
0.69734
3.174203
3.320483
3.2779
3.2850
4.9027
5.34136
5.5881
3.5893
1.9436
2.00
3.932218
4.740899
3.00222
1.9979
4.15114
1.230549
1.968173
1.9967
2.0828
2.163
4.11749
1.491586
1.66716
2.054
1.981533
2.121403
4.5625
0.8118
0.5000
1.97
0.6211
0.5120
0.3874
3.70487
1.7253
1.6353
1.783
1.62
0.4575
0.5999
3.57
1.563
3.5821
0.512
0.718
3.150
0.4298
1.23
1.22
2.6341
0.72555

g = / (I N)

0.521448
1.37122
0.3657
0.3734
1.2633
0.256
0.286
0.17680
1.27
0.257
0.2273593
0.26138
1.1897722
1.2446018
1.2286
1.2313
1.8377
2.00208
2.09456
1.34536
0.72851
0.75
1.4738956
1.7770102
1.125308
0.7489
1.555952
0.461241
0.7377214
0.74843
0.78069
0.8109
1.54334
0.559085
0.62489
0.7700
0.7427292
0.7951559
1.71016
0.3043
0.1874
0.737
0.2328
0.1919
0.1452
1.38868
0.6467
0.6130
0.6683
0.608
0.1715
0.2249
1.34
0.5860
1.3427
0.192
0.269
1.181
0.1611
0.462
0.456
0.98734
0.27196

g N / ge B

1.41830 E04
3.72963 E04
9.9462 E05
1.016 E04
3.4360 E04
6.97 E05
7.79 E05
4.8088 E05
3.46 E04
6.98 E05
6.184016 E05
7.1094 E05
3.236098 E04
3.385231 E04
3.3418 E04
3.3490 E04
4.9983 E04
5.44552 E04
5.69706 E04
3.65929 E04
1.9815 E04
2.04 E04
4.008894 E04
4.833345 E04
3.060760 E04
2.0368 E04
4.232082 E04
1.254545 E04
2.006551 E04
2.0357 E04
2.12341 E04
2.205 E04
4.19778 E04
1.520672 E04
1.69967 E04
2.094 E04
2.020172 E04
2.1627690 E04
4.65152 E04
8.2764 E05
5.0979 E05
2.00 E04
6.332 E05
5.220 E05
3.949 E05
3.77711 E04
1.759 E04
1.667 E04
1.818 E04
1.65 E04
4.664 E05
6.116 E05
3.64 E04
1.594 E04
3.6520 E04
5.22 E05
7.32 E05
3.211 E04
4.382 E05
1.257 E04
1.240 E04
2.6855 E04
7.3970 E05

Quadrupole
Moment Q
[fm2 =
0.01 barn]
17.6
32
2.2
25.5
12.9
7.9
45.7

66

79.9
81

36 or 45
49

71
48
11.4
0.343
38.9
5.0
5.1
16.0
24.5
26
45
20
5.89
63
33
74
25.9
7.5
71
90.3
271
241
280
240
127
135
141
270
143.2
251
265
358
357

280

EPR/ENDOR Frequency Table

Z

Spin
I

71

173
174
175
176
177
179
181
183
185
187
187
189
191
193
195
197
199
201
203
204
205
207
207
209
209
211
212
225
227
229
231

Lu
Lu
Lu
Lu
Hf
Hf
Ta
W
Re
Re
Os
Os
Ir
Ir
Pt
Au
Hg
Hg
Tl
Tl
Tl
Pb
Bi
Bi
Po
Rn
Fr
Ra
Ac
Th
Pa

7/2
1
7/2
7
7/2
9/2
7/2
1/2
5/2
5/2
1/2
3/2
3/2
3/2
1/2
3/2
1/2
3/2
1/2
2
1/2
1/2
9/2
9/2
1/2
1/2
5
1/2
3/2
5/2
3/2

92

233
235

U
U

5/2
7/2

93
94

237
239
241
241
243
243
245
247
249
253

Np
Pu
Pu
Am
Am
Cm
Cm
Cm
Bk
Es

5/2
1/2
5/2
5/2
5/2
5/2
7/2
9/2
3.5
3.5

72
73
74
75
76
77
78
79
80
81
82
83
84
86
87
88
89
90
91

95
96
97
99

Nat. Abund.
[%]
(Half-life)
(1.37 y)
(3.31 y)
97.41
2.59
18.60
13.62
99.988
14.31
37.40
62.60
1.96
16.15
37.3
62.7
33.832
100.0
16.87
13.18
29.52
(3.78 y)
70.48
22.1
(32.9 y)
100.0
(102 y)
(14.6 h)
(20 min)
(14.9 d)
(21.77 y)
(7.34 E3 y)
100.0
(3.25 E4 y)
(1.592 E5 y)
0.7204
(7.04 E8 y)
(2.14 E6 y)
(2.410 E4 y)
(14.4 y)
(432.7 y)
(7.37 E3 y)
(29.1 y)
(8.48 E3 y)
(1.56 E7 y)
(320 d)
(20.47 d)

g = / (I N)

calc. X-Band
ENDOR Freq.
[MHz at 0.350 T]
(free nucleus)
1.74
5.1
1.7016
1.208
0.6049
0.380
1.8069
0.628478
3.4012
3.4359
0.344971
1.173760
0.26804
0.2912
3.25229
0.26351
2.699312
0.996420
8.656069
0.12
8.741211
3.1065
2.419
2.437
3.63
3.207
2.47
3.916
2.0
0.491

0.651
1.9
0.6378
0.4527
0.2267
0.142
0.67729
0.2355695
1.2748
1.2879
0.12930378
0.439955
0.10047
0.1091
1.21904
0.098772
1.011771
0.3734838
3.24451580
0.045
3.2764292
1.1644
0.9069
0.9134
1.36
1.202
0.924
1.468
0.73
0.184

3.57
0.630

1.34
0.236

0.290
3.351
1.08
0.726
1.69
1.60
0.438
0.38
0.22
1.5
3.13

0.109
1.256
0.406
0.272
0.632
0.60
0.164
0.14
0.082
0.6
1.17

g N / ge B

1.772 E04
5.2 E04
1.735 E04
1.231 E04
6.166 E05
3.87 E05
1.8422 E04
6.407328 E05
3.4675 E04
3.5029 E04
3.516974 E05
1.196648 E04
2.7326 E05
2.9684 E05
3.31570 E04
2.6865 E05
2.751947 E04
1.015850 E04
8.824859 E04
1.22 E05
8.911661 E04
3.1670 E04
2.4667 E04
2.4844 E04
3.70 E04
3.269 E04
2.51 E04
3.993 E04
1.99 E04
5.00 E05

Quadrupole
Moment Q
[fm2 =
0.01 barn]
349
497
337
379
317
218
207
85.6
81.6
75.1
54.7
38.6

58
51.6

10
170
430

3.64 E04 172

6.42 E05 366.3
2.95 E05
3.416 E04
1.104 E04
7.40 E05
1.72 E04
1.63 E04
4.46 E05
3.89 E05
2.24 E05
1.6 E04
3.19 E04

493.6
386.6
560
314
286

670

revision 2009 based on NMR Properties Table, W. E. Hull; no. of decimal places reflects precision.

51

EPR Tables
Useful Relationships for EPR
Magn. Moment of the electron
e = ge S = ge / 2 (ge defined as negative)
alternatively: e = ge / 2 (with ge positive)
= e = Bohr magneton

Magn. Moment for nucleus n with spin In

n = gn In = n In
= N = nuclear magneton

Resonance Condition - EPR

e = |g| B0 / h
e [GHz] = 13.996246 |g| B0 [T]
B0 [T] = 0.071447730 e [GHz] / |g|
|g| = 0.071447730 e [GHz] / B0 [T]
|g| = 3.04198626 e [GHz] / H2O [MHz]

Resonance Condition - NMR

n = |gn| B0 / h = |n|B0 / 2
for 1H:
H2O [MHz] = 42.5763875 B0 [T]
B0 [T] = 0.0234871970 H2O [MHz]

Hyperfine Coupling
A [MHz] = 2.99792458 104 A [cm1]

= 13.996246 |g| A [mT]

= 1.3996246 |g| A [G]

A [cm1] = 0.333564095 104 A [MHz]

= 4.6686451 104 |g| A [mT]

= 0.46686451 104 |g| A [G]

Magnetic Field (flux density) = B0 [in Tesla]

1 T = 104 G = 10 kG; 1 mT = 10 G; 1 G = 0.1 mT

see Physical Tables for Fundamental Constants

Skin Depth Table

Material

Specific Resistivity
x 10-6 ohm-cm

D
epth at 9.6 GHz

D
epth at 100 kHz

in

mm

in

Silver 1.629

0.656

25.8

0.203

0.008

Copper. annealed 1.724

0.674

26.6

0.209

0.008

Gold 2.440

0.802

31.6

0.249

0.010

Aluminum 2.824

0.863

34.0

0.267

0.011

Rhodium 5.040

1.153

45.4

0.357

0.014

Tungsten 5.600

1.216

47.9

0.377

0.015

Molybdenum 5.700

1.226

48.3

0.380

0.015

Zinc 5.800

1.237

48.7

0.383

0.015

1.359

53.5

0.421

0.017

Cadmium 7.600

1.416

55.8

0.439

0.017

Nickel 7.800

1.435

56.5

0.444

0.017

Platinum

10.000

1.624

64.0

0.503

0.020

Palladium

11.0

1.704

67.1

0.528

0.021

Tin

11.5

1.742

68.6

0.540

0.021

Lead

22.0

2.409

94.9

0.747

0.029

Brass

52

ca. 7.

EPR Tables
Table for Various Free Radicals Generated in Aqueous Solution
Sample
solution

T (C)
pH

0.1-0.5 M DMSO
1.0 M NaOH

0.5 M NaOAc
1.0 M NaOH

Radical
CH3
CH2COO

CH(COO )2

OC(COO)2

OCHCOO

CH2O

Sample
solution

T (C)
pH

CH2OH

0.5-1.0 M CH3OH
1.0 M phosphate buffer

17
pH = 6.6-6.8

0.6

CH3CHOH

0.5 M CH3CH2OH
1.0 M phosphate buffer

18
pH = 6.6-6.8

1.3

T1 (s)

Radical

19
pH = 14

0.2

17-19
pH = 14

2.0

T1 (s)

0.5 M malonic acid

2.0 M NaOH

18
pH = 14

2.9

(CH3)2C OH

0.25 M i-propanol
0.5 M phosphate buffer

17
pH = 6.8

2.7

0.1 M tartronic acid

1.2 M NaOH

17
pH = 14

3.6
3.5T1<4.0

CH2OD

0.5 M CH3OH in D2O

acidif with H2SO4

9
pD = 3.6

0.72

0.1 M tartronic acid

1.2 M NaOH

17
pH = 14

1.4

19
pD = 3.2

0.53

19
pD = 3.5

2.2

0.5 M isopropanol in D2O; 19

0.5 M phosphate buffer pD = 7.0

2.5

0.5 M CH3OH
0.1 M NaOH

10
pH = 13

~0.1
0.08T1<0.15

CH3COH

0.5 M CH3CH2OH
1.0 M NaOH

18
pH = 14

0.7

(CH3)2CO

0.5 M i-propanol
1.0 M NaOH

16
pH = 14

1.6

(CH3)2C OD

0.5 M i-propanol in
D2O acidif with H2SO4

Relaxation Times of Some Organic Free Radicals (Saturation-Recovery Method)

Radical

T1 (s)

T2 (s)

1,2-dicarboxylvinyl

9.01

7.02

chelidonic acid trianion

5.00.5

4.51

ascorbate radical

2.30.5

1.00.3

p-benzosemiquinone anion

2.00.3

1.80.5

2,5-di-t-butyl-benzosemiquinone anion

11.50.5

...

Values of T2 for Various Organic Radicals at 77 K (ESE Method)

Radical

Matrix

T2 (s)

naphthalene anion

MTHF

3.4

naphtalene-d8 anion

MTHF

3.2

1.3,5-triphenylbenzene anion

MTHF

3.2

triphenylene anion

MTHF

3.2

DPPH

MTHF

3.2

DPPH

fluorolube (FS-5)

10.0

perylene cation

sulfuric acid

10.4

anthracene cation

sulfuric acid

10.4

naphthacene cation

sulfuric acid

10.4

thianthrene cation

sulfuric acid

10.0

anthracene-d10 cation

sulfuric acid-d2

200.0

anthracene cation

boric acid

14.6

biphenyl cation

boric acid

14.6

p-terphenyl cation

boric acid

14.2

naphthalene cation

boric acid

13.2

1,3,5-triphenylbenzene cation

boric acid

13.8

coronene cation

boric acid

10.0

triphenylene cation

boric acid

9.8

thianthrene cation

boric acid

10.0

53

IR Spectroscopy Tables
Conversion Table for Transmittance and Absorbance Units
Transmittance [%]

Absorbance

01.0
02.0
03.0
04.0
05.0
06.0
07.0
08.0
09.0
10.0
11.0
12.0
13.0
14.0
15.0
16.0
17.0
18.0
19.0
20.0
21.0
22.0
23.0
24.0
25.0

2.000
1.699
1.523
1.398
1.301
1.222
1.155
1.097
1.046
1.000
0.959
0.921
0.886
0.854
0.824
0.796
0.770
0.745
0.721
0.699
0.678
0.658
0.638
0.620
0.602

Transmittance [%]

26.0
27.0
28.0
29.0
30.0
31.0
32.0
33.0
34.0
35.0
36.0
37.0
38.0
39.0
40.0
41.0
42.0
43.0
44.0
45.0
46.0
47.0
48.0
49.0
50.0

Absorbance

.585
.569
.553
.538
.523
.509
.495
.481
.469
.456
.444
.432
.420
.409
.398
.387
.377
.367
.357
.347
.337
.328
.319
.310
.301

Transmittance [%]

Absorbance

51.0
52.0
53.0
54.0
55.0
56.0
57.0
58.0
59.0
60.0
61.0
62.0
63.0
64.0
65.0
66.0
67.0
68.0
69.0
70.0
71.0
72.0
73.0
74.0
75.0

.292
.284
.276
.268
.260
.265
.244
.237
.229
.222
.215
.208
.201
.194
.187
.180
.174
.167
.161
.155
.149
.143
.137
.131
.125

Transmittance [%]

Absorbance

076.0
077.0
078.0
079.0
080.0
081.0
082.0
083.0
084.0
085.0
086.0
087.0
088.0
089.0
090.0
091.0
092.0
093.0
094.0
095.0
096.0
097.0
098.0
099.0
100.0

.119
.114
.108
.102
.097
.092
.086
.081
.076
.071
.066
.060
.056
.051
.046
.041
.036
.032
.027
.022
.018
.013
.009
.004
.000

Near-Infrared Table
Near Infrared Band
Assignment Table

Second Overtone Region

Combinations
First Overtone Region

Third Overtone Region

O-H
1 Overtone

O-H
C-H
N-H
nd
th
4 Overtone 3rd Overtone 2 Overtone
O-H
3rd Overtone

Wavenumber 14286 12500

[cm-1]

C-H
N-H
3rd Overtone 2nd Overtone

10000

11111

H2O

8333

7692

ArCH

RNH2

ArCH

5000

1100

1200

ArCH

4762

1400

4545

RCO2R

4167

4000

2400

2500

ROH

SH

CONH2

CONH2 (R)

C-C

CH3

1600

1700

CH

CHO

CH2

1500

4348

H 2O

CH

CH3

1300

C-H + C-C
Combinations

RNH2

CH2

CH3

1000

5263

RCO2H

CH

CH2

CH3

900

5556

H2O

CONHR

CH

CH2

800

5882

C-H + C-H
Combinations

N-H & O-H

Combinations

O-H
Combinations

ArOH CONH2 RNH2

CH

CH3

6250

H2O

ArCH

CH2

6667

C=0 Stretch
2nd Overtone

ROH

ArOH

CH

C-H
st
1 Overtone

N-H
1st Overtone

7143

ROH

ArOH RNH2

54

9091

1st Overtone of
C-H
Combinations

H2O

ROH

Wavelength 700
[nm]

C-H
2nd Overtone

N-H
Combinations

S-H
st
1 Overtone

st

CH2

CH3

1800

1900

2000

2100

2200

2300

IR Spectroscopy Tables
Conversion Table for Energy and Wavelength Units
Wavenumber Wavelength Wavelength
[m]
[nm]
[cm-1]

2.0
4.0
6.0
8.0
10.0
12.0
14.0
16.0
18.0
20.0
22.0
24.0
26.0
28.0
30.0
32.0
34.0
36.0
38.0
40.0
50.0
60.0
70.0
80.0
90.0
100.0
110.0
120.0
130.0
140.0
150.0
160.0
170.0
180.0
190.0
200.0
220.0
240.0
260.0
280.0
300.0
320.0
340.0
360.0
380.0
400.0
500.0
600.0
700.0
800.0
900.0

5 000.00
2 500.00
1 666.67
1 250.00
1 000.00
833.33
714.29
625.00
555.56
500.00
454.55
416.57
384.62
357.14
333.33
312.50
294.12
277.78
263.16
250.00
200.00
166.67
142.86
125.00
111.11
100.00
90.91
83.33
76.92
71.43
66.67
62.50
58.82
55.56
52.63
50.00
45.45
41.67
38.46
35.71
33.33
31.25
29.41
27.78
26.32
25.00
20.00
16.67
14.29
12.50
11.11

5 000 000
2 500 000
1 666 667
1 250 000
1 000 000
833 333
714 286
625 000
555 556
500 000
454 545
416 667
384 615
357 143
333 333
312 500
294 118
277 778
263 158
250 000
200 000
166 667
142 857
125 000
111 111
100 000
90 909
83 333
76 923
71 429
66 667
62 500
58 824
55 556
52 632
50 000
45 455
41 667
38 462
35 714
33 333
31 250
29 412
27 778
26 316
25 000
20 000
16 667
14 286
12 500
11 111

Frequency
[GHz]
60
120
180
240
300
360
420
480
540
600
660
719
779
839
898
959
1 019
1 079
1 139
1 199
1 499
1 799
2 099
2 398
2 698
2 988
3 298
3 597
3 897
4 197
4 497
4 797
5 096
5 396
5 696
5 996
6 595
7 195
7 795
8 394
8 994
9 593
10 193
10 792
11 329
11 992
14 990
17 987
20 985
23 983
26 981

Electron Volt
[eV]
.00 025
.00 050
.00 074
.00 099
.00 124
.00 149
.00 174
.00 198
.00 223
.00 248
.00 273
.00 298
.00 322
.00 347
.00 372
.00 397
.00 422
.00 446
.00 471
.00 496
.00 620
.00 744
.00 868
.00 992
.01 116
.01 240
.01 364
.01 488
.01 612
.01 736
.01 860
.01 984
.02 108
.02 232
.02 356
.02 480
.02 728
.02 976
.03 224
.03 472
.03 720
.03 967
.04 215
.04 463
.04 711
.04 959
.06 199
.07 439
.08 679
.09 919
.11 159

Wavenumber Wavelength Wavelength

[m]
[nm]
[cm-1]

1 000.0
1 100.0
1 200.0
1 300.0
1 400.0
1 500.0
1 600.0
1 700.0
1 800.0
1 900.0
2 000.0
2 200.0
2 400.0
2 600.0
2 800.0
3 000.0
3 200.0
3 400.0
3 600.0
3 800.0
4 000.0
5 000.0
6 000.0
7 000.0
8 000.0
9 000.0
10 000.0
11 000.0
12 000.0
13 000.0
14 000.0
15 000.0
16 000.0
17 000.0
18 000.0
19 000.0
20 000.0
22 000.0
24 000.0
26 000.0
28 000.0
30 000.0
32 000.0
34 000.0
36 000.0
38 000.0
40 000.0
50 000.0

10.00
9.09
8.33
7.69
7.14
6.67
6.25
5.88
5.56
5.26
5.00
4.55
4.17
3.85
3.57
3.33
3.13
2.94
2.78
2.63
2.50
2.00
1.67
1.43
1.25
1.11
1.00
.91
.83
.77
.71
.67
.62
.59
.56
.53
.50
.45
.42
.38
.36
.33
.31
.29
.28
.26
.25
.20

10 000
9 091
8 333
7 692
7 143
6 667
6 250
5 882
5 556
5 263
5 000
4 545
4 167
3 846
3 571
3 333
3 125
2 941
2 778
2 632
2 500
2 000
1 667
1 429
1 250
1 111
1 000
909
833
769
714
667
625
588
556
526
500
455
417
385
357
333
312
294
278
263
250
200

Frequency
[GHz]
29 979
32 977
35 975
38 973
41 971
44 968
47 966
50 964
53 962
56 960
59 958
65 954
71 950
77 945
83 941
89 937
95 933
101 929
107 924
113 920
119 916
149 895
179 874
209 853
239 832
269 811
299 790
329 769
359 748
389 727
419 706
449 685
479 664
509 643
539 622
569 601
599 580
659 538
719 496
779 454
839 412
899 370
959 328
1 019 286
1 079 244
1 139 202
1 199 160
1 498 950

Electron Volt
[eV]
.12 398
.13 638
.14 878
.16 118
.17 358
.18 598
.19 837
.21 077
.22 317
.23 557
.24 797
.27 276
.29 756
.32 236
.34 716
.37 195
.39 675
.42 155
.44 634
.47 114
.49 594
.61 992
.74 390
.86 789
.99 187
1.11 586
1.23 984
1.36 382
1.48 781
1.61 179
1.73 578
1.85 976
1.98 374
2.10 773
2.23 171
2.35 570
2.47 968
2.72 765
2.97 562
3.22 358
3.47 155
3.71 952
3.96 749
4.21 546
4.46 342
4.71 139
4.95 936
6.19 921

55

IR Spectroscopy Tables
Sources
He Ne LASER
= 0.6328 m

WAVELENGTH
10 m

1 m

250 nm

1000 m

100 m

Deuterium

EMITTANCE

Tungsten

Globar

Hg-Arc

25000

13000
10000

40000

UV

VIS

4000

400

1000

NIR

10

40

100

FIR

MIR
-1

WAVENUMBER [cm ]

Detectors
He Ne LASER
= 0.6328 m
logD* [cm HZ/W ]

Ga

WAVELENGTH
10 m

1 m

250 nm

1000 m

100 m

20

D5

13

Si

10

D5

24

4
S D

aA

InG

DETEC TIVITY

12

D211-F

27

4
sD

Si Bolometer D211

aA

InG
TE

bD

InS

11

TE

s
InA

3
41
3
31
TD
6
MC D31
T
MC

23

D4

Si B

D32

room temperature
LN
LHe

10
T
MC

D31

09
TGS

/DLa

KBr

25000
40000

UV

13000
10000

VIS

NIR

4000

D30

1000

56

01
S D2

LaTG

PE/D

400

40

100

FIR

MIR
-1

Valid for FT-IR spectrometers

D30

TGS

DLa

Csl/

WAVENUMBER [cm ]

10

IR Spectroscopy and Raman Tables

Beamsplitters
He Ne LASER
= 0.6328 m

WAVELENGTH
10 m

1 m

250 nm

Br

T3

01

T401
CaF2 VIS/NI R

1000 m

100 m

02

Cs
I

Multilayer T222

25 m T204

T3

T602
CaF2 UV/VIS/NI R

50 m T205

EFFICIENCY

125m T208

25000
40000

UV

13000
10000

VIS

4000

400

1000

NIR

10

40

100

FIR

MIR
-1

WAVENUMBER [cm ]

Stokes Shifts (0-3500 cm-1) of Various Laser Sources

Wavenumber [cm-1]

400

500

600

700

800

900

1000

1100

1200

1400

1300

1500

1600

1700

1800

1900

2000

1064 nm
785 nm
633 nm
532 nm
488 nm

Visible
20000

Near Infrared
10000

Wavelength [nm]

5000

57

Vibrational Spectroscopy
Selected Force Constants and Bond Orders of Organic and Inorganic Compounds
(according to Siebert)
Bond
A-B

H-H
Li-Li
B-B
C-C
N-N
O-O
F-F
Na-Na
Si-Si
Si-Si
P-P
P-P
S-S
S-S
Cl-Cl
Ni-Ni
As-As
Se-Se
Br-Br
Rb-Rb
Cd-Cd
Sb-Sb
Te-Te
I-I
Hg-Hg
Pb-Pb
Bi-Bi
H-B
H-C
H-N
H-O
H-O
H-F
H-Al
H-Si
H-P
H-S
H-Cl
H-Ge
H-As
H-Se
H-Br
H-Sn
H-Sb
H-I
C-H
C-B
C-C
C-C
C-C
C-C
C-N
C-N
C-N
C-O
C-O
C-O
C-O
C-O
C-F
C-P
C-S

58

Force
Const.
f (N cm-1)

1~5.14
1~1.24
1~3.58
~16.5
~22.42
~11.41
1~4.45
1~0.17
1~4.65
1~1.7
1~5.56
1~2.07
1~4.96
1~2.5
1~3.24
1~0.11
1~3.91
1~3.61
1~2.36
1~0.08
1~1.11
1~2.61
1~2.37
1~1.70
1~1.69
1~4.02
1~1.84
1~2.75
1~5.50
1~7.05
1~8.45
1~7.40
1~8.85
1~1.76
1~2.98
1~3.11
1~4.29
1~4.81
1~2.81
1~2.85
1~3.51
1~3.84
1~2.03
1~2.09
1~2.92
1~5.50
1~3.82
~16.5
1~9.15
1~7.6
1~4.4
~18.07
~11.84
1~6.54
~18.56
~15.61
~12.76
1~7.86
1~5.1
1~6.98
1~8.95
1~7.67

Bond
Order

~0.77
~1.2
~1.2
~3.2
~3.2
~1.4
~0.58
~0.24
~2.0
~0.9
~2.1
~0.95
~1.7
~0.99
~1.1
~0.2
~1.8
~1.6
~1.1
~0.2
~1.0
~1.9
~1.7
~1.2
~1.5
~3
~1.6
~0.68
~1.0
~1.1
~1.1
~1.0
~1.1
~0.60
~0.84
~0.82
~1.0
~1.0
~0.82
~0.81
~0.93
~0.98
~0.76
~0.77
~0.97
~1.0
~1.1
~3.2
~1.9
~1.7
~1.1
~3.0
~2.1
~1.3
~2.8
~2.4
~2.0
~1.3
~0.96
~1.1
~2.4
~2.0

Compound

H2
Li2
B2
HCCH
N2
O2
F2
Na2
Si2
Si2H6
P2
P4
S2
S8
Cl2
Ni solid
As2
80
Se2
Br2
Rb2
Cd22+
Sb2
Te2
I2
Hg22+
Pb2
Bi2
BH3
CH4
NH3
H2O
HO
HF
AlH4
SiH4
PH3
H2S
HCl
GeH4
AsH3
H2Se
HBr
SnH4
SbH3
HI
CH4
B(CH3)3
HCCH
H2CCH2
C6H6
H3CCH3
HCN
CN22
NNCH2
CO
CO2
OCH2
CO32O(CH3)2
CF4
HCP
CS2

Bond
A-B

C-S
C-Cl
C-Ni
C-Ni
C-Se
C-Br
C-Rh
C-Ag
C-I
N-H
N-B
N-C
N-N
N-N
N-N
N-O
N-O
N-O
N-O
N-O
N-F
N-Si
N-S
N-S
N-S
O-Li
O-Be
O-B
O-B
O-O
O-O
O-O
O-O
O-Na
O-Mg
O-Al
O-Al
O-Si
O-Si
O-P
O-P
O-S
O-Cl
O-Cl
O-Ca
O-Ti
O-V
O-Cr
O-Mn
O-Fe
O-Cu
O-Ge
O-Se
O-Mo
O-Ru
O-Ag
O-Sn
O-Te
O-Ba
O-Ce
O-Pr
O-Nd

Force
Const.
f (N cm-1)

~03.3
~03.12
~02.91
~01.43
~05.94
~02.42
~02.4
~02.0
~01.69
~07.05
~07.2
~18.07
~22.42
~16.01
~13.15
~25.07
~17.17
~15.49
~15.18
~11.78
~04.16
~03.8
~12.54
~08.3
~03.1
~01.58
~07.51
~13.66
~06.35
~16.59
~11.41
~06.18
~05.70
0~3.2
~03.5
~05.66
~03.8
~09.25
~04.75
~09.41
~06.16
~10.01
~04.26
~03.30
~02.85
~07.19
~07.36
~05.82
~05.16
~05.67
~02.97
~07.53
~06.45
~03.05
~06.70
~02.00
~05.53
~05.31
~03.79
~06.33
~05.68
~03.5

Bond
Order

~1.0
~0.93
~1.2
~0.68
~1.8
~0.86
~1.2
~0.99
~0.79
~1.1
~1.6
~3.0
~3.2
~2.4
~2.0
~3.1
~2.3
~2.1
~2.0
~1.7
~0.66
~1.1
~2.5
~1.9
~0.87
~0.66
~1.8
~2.5
~1.3
~2.0
~1.4
~0.89
~0.83
~1.1
~1.1
~1.5
~1.1
~2.1
~1.2
~2.0
~1.4
~2.0
~1.0
~0.82
~1.2
~2.4
~2.3
~1.9
~1.6
~1.7
~0.93
~1.8
~1.5
~1.2
~2.2
~0.79
~1.7
~1.6
~1.8
~2.6
~2.4
~1.6

Compound

S(CH3)2
CCl4
Ni4CO
NiCO
CSe2
CBr4
(Rh(CN)6)3
(Ag(CN)2)
Cl4
NH3
BN23HCN
N2
N-NNH
N-N-N
N-O+
NO+2
NO
ONCl
NNO
NF3
((CH3)3Si)2NH
NSF3
HNSO
H3N-SO3
LiO
BeO
BO
BO33
O+2
O2
O2
O3
Na-OH
MgO
AlO
Al(OH)4
SiO
SiO44
PO
PO34
SO2
ClO2
ClO
CaO
TiO
VO
CrO
MnO
FeO
CuO
74
GeO
SeO
Ba2CaMoO6 (solid)
RuO4
AgO
SnO
TeO
BaO
CeO
PrO
NdAc3H2O (polymer)

IR Window Materials
Material

Transmission
Refractive Reflectance Hardness
Index n at loss
(Knoop)
Range [cm -1]
([micrometers]) 2000 cm-1 per surface

Chemical Properties

Infrasil
SiO2

57,000-2,800
1.46
~ 3.3%
461
(0.175-3.6)

Insoluble in water;
soluble in HF.

UV Sapphire
AL2O3

66,000-2,000
1.75
~ 7.3%
1370
(0.15-5.0)

Very slightly soluble

in acids and bases.

Silicon
10,000-100
3.42
~ 30%
1150
Si
(1.0-100)

Insoluble in most
acids and bases; soluble
in HF and HNO3.

Calcium Fluoride 66,000-1,200

1.40
~ 2.8%
158
(0.15-8.0)
CaF2

Insoluble in water;
resists most acids and
bases; soluble in NH4
salts.

Barium Fluoride 50,000-900

1.45
~ 3.3%
82
(0.2-11)
BaF2

Low water solubility;

soluble in acid and
NH4Cl.

Zinc Sulfide,
Cleartran
ZnS

Soluble in acid;
insoluble in water.

22,000-750
2.25
~ 15%
355
(0.45-13.0)

Germanium
5,000-600
4.01
~ 36%
550
Ge
(2.0-17)

Insoluble in water;
soluble in hot H2SO4
and aqua regia.

Sodium Chloride 28,000-700

1.52
~ 4.5%
15
NaCl
(0.35-15)

Hygroscopic; slightly
soluble in alcohol
and NH3.

AMTIR
GeAsSe Glass

11,000-900
2.50
~ 18%
170
(0.9-11)

Insoluble in water.
Soluble in bases.

Zinc Selenide
ZnSe

20,000-500
2.43
~ 17%
150
(0.5-20)

Soluble in strong acids;

dissolves in HNO3.

Silver Chloride
AgCl

23,000-400
2.00
~ 11%
10
(0.42-25)

Insoluble in water;
soluble in NH4OH.

Potassium
33,000-400
1.54
~ 4.5%
7
Bromide
(0.3-25)
KBr

Soluble in water,
alcohol, and glycerine;
hygroscopic.

Cesium Iodide
CsI

Soluble in water and

alcohol; hygroscopic.

33,000-150
1.74
~ 7.3%
20
(0.3-70)

KRS-5
16,000-200
2.38
~ 17%
40
TlBr/I
(0.6-60)

Soluble in warm water;

soluble in bases;
insoluble in acids.

Polyethylene
600-10
1.52
~ 4.5%
5
PE (high density) (16-1,000)

Resistant to most
solvents.

Diamond
C

Insoluble in water,
acids, and bases.

45,000-10
2.40
~ 17%
7000
(0.22-1,000)

350-10
1.43
~ 3.3%
TPX(TM)
Methylpentene
(28-1,000)
Resin

Similar to PE but
transparent and more
rigid.

59

NH

In solution

In solution

NH 2

C NH

C NH 2

H Acids

C
C
H

Ar

NH 3

In solid state

C H2

In solution

In solid state

C NH

C NH 2

C NH 2

H Acids

O H

3000
H

CH 2

H Acids

CH 3

3200

N CH3

CH2

CH 3

CH

2800

3400

NH

S H

NH 2

2600

HO
HO

60
O

3600

N H

P H

C O2

2400

NC O

N2

N3

N C
+

2000

C N

wavenumber [cm-1]

C CH

N C N

C C

2200

Infrared Tables

CO S R

-Halogen esters and -ketoesters

Aryl conj.

N N

Conj. cycl. C

Aldehydes, ketones or esters

with intramolecular H-bonds

N, N-disubst. amides

NH 3

C S NH

N-monosubst. amides in solid state

N-monosubst. amides in solution

Primary amides in solid state

NO 2

N O

Carboxylat ions

Primary amides in solution

-Halogen carboxylic acids

Aryl- and , -unsaturated carboxylic acids

Saturated carboxylic acids

1, 2-Diketone

-Halogen- and , -dihalogen ketones

, -, , -Unsaturated ketones, quinones

Aryl- and , -unsaturated ketones

NH

Benzenes, Pyridines etc.

N NO 2

O NO 2

O N O

Dienes, Trienes etc.

CO
C C

NH 3

NH 2

Aryl- and unsaturated aldehydes

, -Unsaturated 5-ring lactones

, -Unsaturated 5-ring lactones

Aryl- and , -unsaturated esters

Saturated ketones

Saturated aldehydes

Saturated esters

4-Ring ketones

Urethanes

5-Ring ketones

4-Ring lactones

Imides

Lactames

5-Ring lactones

CO O C

Peracids

Acid chlorides

Anhydrides

1500

N N O

Alkanes

Alkanes

C OC H3

S O2 N

NO 2

Alkyl

S O2 O

O
OH
OH

N
O

O NO 2

N NO 2

1300

C ( C H 3 ( 2(Double band)

C ( CH3 (

OC OC H3

1400

SO

1200

1600

Alkyl

S O2 O

1700

S O2 N

C
S

1100

SO2

O
O

O
O

1800

Aryl

CH CH

1000

Trans

H Alkenes

Alkanes

700

wavenumber [cm-1]
800

Cl

3 neighbouring aromatic C

4 neighbouring aromatic C

H
H

5 neighbouring aromatic C

2 neighbouring aromatic C

1 isolated aromatic C

900

Infrared Tables

61

10
11

12
13
14

14
15

16
17
18

19

20
21
22

23

24
25
26

27

28
29
30

31
32

32
33
34
36

He

Li

Be

11

12
Mg

Al

10
Ne

Na

8
O

6
C

13

14
Si

15
P

16
S

Exact Mass

62

31.97207100
32.97145876
33.96786690
35.96708076

30.97376163
31.97390727

27.9769265325
28.976494700
29.97377017

26.98153863

23.985041700
24.98583692
25.982592929

22.9897692809

19.9924401754
20.99384668
21.991385114

18.99840322

15.99491461956
16.99913170
17.9991610

14.0030740048
15.0001088982

12 (by definition)
13.0033548378
14.003241989

10.0129370
11.0093054

9 9.0121822

6 6.015122795
7 7.01600455

3 3.0160293191
4 4.00260325415

1 1.00782503207
2 2.0141017778
3 3.0160492777

H
D
T

Abund.

0.9499
0.0075
0.0425
0.0001

0.92223
0.04685
0.03092

0.7899
0.1000
0.1101

0.9048
0.0027
0.0925

0.99757
0.00038
0.00205

0.99636
0.00364

0.9893
0.0107

0.199
0.801

0.0759
0.9241

1.34e-6
0.99999866

0.999885
0.000115

Valency
E

M
35
37

39
40
41

45

50
51

22
Ti

55

24
Cr



25
54
56
57
58
59
58
60
61
62
64

26
Fe

Mn

50
52
53
54

23
V

46
47
48
49
50

Sc

20
Ca





21

40
42
43
44
46
48

18
Ar


19

36
38
40

17
Cl

Co

27

28
Ni

57.9353429
59.9307864
60.9310560
61.9283451
63.9279660

58.9331950

53.9396105
55.9349375
56.9353940
57.9332756

54.9380451

49.9460442
51.9405075
52.9406494
53.9388804

49.9471585
50.9439595

45.9526316
46.9517631
47.9479463
48.9478700
49.9447912

44.9559119

39.96259098
41.95861801
42.9587666
43.9554818
45.9536926
47.952534

38.96370668
39.96399848
40.96182576

35.967545106
37.9627324
39.9623831225

34.96885268
36.96590259

Exact Mass

0.680769
0.262231
0.011399
0.036345
0.009256

0.05845
0.91754
0.02119
0.00282

0.04345
0.83789
0.09501
0.02365

0.00250
0.99750

0.0825
0.0744
0.7372
0.0541
0.0518

0.96941
0.00647
0.00135
0.02086
0.00004
0.00187

0.932581
0.000117
0.067302

0.003365
0.000632
0.996003

0.7576
0.2424

Abund.

Valency

MS: Exact Masses of the Isotopes

Atomic Masses and Representative Abundances of the Isotopes (NIST)

The masses and abundances of the isotopes we use for generating molecular formulas, simulating
patterns and SNAP peak finding basically are taken from the National Institute of Standards and
Technology (NIST).
Z = Atomic number, M = mass number; Ratios are calculated with most abundant isotope = 1.

64
66
67
68
70

69
71

70
72
73
74
76

75

74
76
77
78
80
82

79
81

78
80
82
83
84
86

85
87

84
86
87
88

89

30
Zn

31
Ga

32
Ge

As

33

34
Se

35
Br

36
Kr

37
Rb

38
Sr

39

63
65

29
Cu

88.9058483

83.913425
85.9092602
86.9088771
87.9056121

84.911789738
86.909180527

77.9203648
79.9163790
81.9134836
82.914136
83.911507
85.91061073

78.9183371
80.9162906

73.9224764
75.9192136
76.9199140
77.9173091
79.9165213
81.9166994

74.9215965

69.9242474
71.9220758
72.9234589
73.9211778
75.9214026

68.9255736
70.9247013

63.9291422
65.9260334
66.9271273
67.9248442
69.9253193

62.9295975
64.9277895

Exact Mass

0.0056
0.0986
0.0700
0.8258

0.7217
0.2783

0.00355
0.02286
0.11593
0.11500
0.56987
0.17279

0.5069
0.4931

0.0089
0.0937
0.0763
0.2377
0.4961
0.0873

0.2038
0.2731
0.0776
0.3672
0.0783

0.60108
0.39892

0.48268
0.27975
0.04102
0.19024
0.00631

0.6915
0.3085

Abund.

Valency

Exact Mass

103
102
104
105
106
108
110
107
109
106
108
110
111
112
113
114
116

46
Pd





47
Ag

48
Cd

105.906459
107.904184
109.9030021
110.9041781
111.9027578
112.9044017
113.9033585
115.904756

106.905097
108.904752

101.905609
103.904036
104.905085
105.903486
107.903892
109.905153

102.905504

96 95.907598
98 97.905287
99 98.9059393
100 99.9042195
101 100.9055821
102 101.9043493
104 103.905433

44
Ru






Rh

97 96.906365
98 97.907216
99 98.9062547

43
Tc

45

92 91.906811
94 93.9050883
95 94.9058421
96 95.9046795
97 96.9060215
98 97.9054082
100 99.907477

42
Mo

0.0125
0.0089
0.1249
0.1280
0.2413
0.1222
0.2873
0.0749

0.51839
0.48161

0.0102
0.1114
0.2233
0.2733
0.2646
0.1172

0.0554
0.0187
0.1276
0.1260
0.1706
0.3155
0.1862

0.1477
0.0923
0.1590
0.1668
0.0956
0.2419
0.0967

93 92.9063781

Nb

41

0.5145
0.1122
0.1715
0.1738
0.0280

Abund.

90 89.9047044
91 90.9056458
92 91.9050408
94 93.9063152
96 95.9082734

Z
40
Zr

Valency

MS: Exact Masses of the Isotopes

Atomic Masses and Representative Abundances of the Isotopes (NIST)

The masses and abundances of the isotopes we use for generating molecular formulas, simulating
patterns and SNAP peak finding basically are taken from the National Institute of Standards and
Technology (NIST).
Z = Atomic number, M = mass number; Ratios are calculated with most abundant isotope = 1.

63

113
115

112
114
115
116
117
118
119
120
122
124

121
123

120
122
123
124
125
126
128
130

127

124
126
128
129
130
131
132
134
136

133

130
132
134
135
136
137
138

50
Sn

51
Sb

52
Te

54
Xe

Cs

53

55

56
Ba

49
In

64

129.9063208
131.9050613
133.9045084
134.9056886
135.9045759
136.9058274
137.9052472

132.905451933

123.9058930
125.904274
127.9035313
128.9047794
129.9035080
130.9050824
131.9041535
133.9053945
135.907219

126.904473

119.904020
121.9030439
122.9042700
123.9028179
124.9044307
125.9033117
127.9044631
129.9062244

120.9038157
122.9042140

111.904818
113.902779
114.903342
115.901741
116.902952
117.901603
118.903308
119.9021947
121.9034390
123.9052739

112.904058
114.903878

Exact Mass

0.00106
0.00101
0.02417
0.06592
0.07854
0.11232
0.71698

0.000952
0.000890
0.019102
0.264006
0.040710
0.212324
0.269086
0.104357
0.088573

0.0009
0.0255
0.0089
0.0474
0.0707
0.1884
0.3174
0.3408

0.5721
0.4279

0.0097
0.0066
0.0034
0.1454
0.0768
0.2422
0.0859
0.3258
0.0463
0.0579

0.0429
0.9571

Abund.

Valency

136
138
140
142

138
139

60
Nd

141.9077233
142.9098143
143.9100873
144.9125736
145.9131169
147.916893
149.920891

140.9076528

145 144.912749
147 146.9151385

142
143
144
145
146
148
150

Pr

59

135.907172
137.905991
139.9054387
141.909244

137.907112
138.9063533

Exact Mass

66
Dy

156
158
160
161
162
163
164

159

64
Gd






Tb

152
154
155
156
157
158
160

63
Eu

65

151
153

62
Sm

155.924283
157.924409
159.9251975
160.9269334
161.9267984
162.9287312
163.9291748

158.9253468

151.9197910
153.9208656
154.9226220
155.9221227
156.9239601
157.9241039
159.9270541

150.9198502
152.9212303

143.911999
146.9148979
147.9148227
148.9171847
149.9172755
151.9197324
153.9222093

144
147
148
149
150
152
154

61
Pm

141

58
Ce

57
La

0.00056
0.00095
0.02329
0.18889
0.25475
0.24896
0.28260

0.0020
0.0218
0.1480
0.2047
0.1565
0.2484
0.2186

0.4781
0.5219

0.0307
0.1499
0.1124
0.1382
0.0738
0.2675
0.2275

0.272
0.122
0.238
0.083
0.172
0.057
0.056

0.00185
0.00251
0.88450
0.11114

0.00090
0.99910

Abund.

Valency

MS: Exact Masses of the Isotopes

Atomic Masses and Representative Abundances of the Isotopes (NIST)

The masses and abundances of the isotopes we use for generating molecular formulas, simulating
patterns and SNAP peak finding basically are taken from the National Institute of Standards and
Technology (NIST).
Z = Atomic number, M = mass number; Ratios are calculated with most abundant isotope = 1.

162
164
166
167
168
170

169

168
170
171
172
173
174
176

175
176

174
176
177
178
179
180

180
181

180
182
183
184
186

185
187

184
186
187
188
189
190
192

68
Er

Tm

69

70
Yb

71
Lu

72
Hf

73
Ta

74
W

75
Re

76
Os

165

Ho

67

183.9524891
185.9538382
186.9557505
187.9558382
188.9581475
189.9584470
191.9614807

184.9529550
186.9557531

179.946704
181.9482042
182.9502230
183.9509312
185.9543641

179.9474648
180.9479958

173.940046
175.9414086
176.9432207
177.9436988
178.9458161
179.9465500

174.9407718
175.9426863

167.933897
169.9347618
170.9363258
171.9363815
172.9382108
173.9388621
175.9425717

168.9342133

161.928778
163.929200
165.9302931
166.9320482
167.9323702
169.9354643

164.9303221

Exact Mass

0.0002
0.0159
0.0196
0.1324
0.1615
0.2626
0.4078

0.3740
0.6260

0.0012
0.2650
0.1431
0.3064
0.2843

0.00012
0.99988

0.0016
0.0526
0.1860
0.2728
0.1362
0.3508

0.9741
0.0259

0.0013
0.0304
0.1428
0.2183
0.1613
0.3183
0.1276

0.00139
0.01601
0.33503
0.22869
0.26978
0.14910

Abund.

Valency

M
191
193

196
198
199
200
201
202
204
203
205
204
206
207
208
209

Au

79
80
Hg






81
Tl

82
Pb



83

234
235
238

Pa

91
92
U

234.0409521
235.0439299
238.0507882

231.0358840

232.0380553

208.9803987

203.9730436
205.9744653
206.9758969
207.9766521

202.9723442
204.9744275

195.965833
197.9667690
198.9682799
199.9683260
200.9703023
201.9706430
203.9734939

196.9665687

189.959932
191.9610380
193.9626803
194.9647911
195.9649515
197.967893

190.9605940
192.9629264

Exact Mass

5.4e-05
0.007204
0.992742

0.014
0.241
0.221
0.524

0.2952
0.7048

0.0015
0.0997
0.1687
0.2310
0.1318
0.2986
0.0687

0.00014
0.00782
0.32967
0.33832
0.25242
0.07163

0.373
0.627

Abund.

Valency

References:
Coursey, J.S., Schwab, D.J., and Dragoset, R.A. (2003), Atomic Weights and Isotopic Compositions
(version 3.0). [Online] Available: http://www.nist.gov/physlab/data/comp.cfm [2010, July 15].
National Institute of Standards and Technology, Gaithersburg, MD.
Originally published as M.E. Wieser and M. Berglund, Atomic Weights of the Elements 2007, Pure Appl. Chem.
81(11), 2131 (2009); J.K. Bhlke, J.R. de Laeter, P. De Bivre, H. Hidaka, H.S. Peiser, K.J.R. Rosman, and
P.D.P. Taylor, Isotopic Compositions of the Elements, 2001, J. Phys. Chem. Ref. Data 34(1), 57 (2005); and
G. Audi, A.H. Wapstra, and C. Thibault, The 2003 Atomic Mass Evaluation, Nuclear Physics A 729(1), 337 (2003).
The following modifications/additions were made to the NIST Atomic Weights and Isotopic Compositions
(version 3.0) table:
dditional elements Ct, Nt and Ot were defined which have an abundance of 95 % of 13C, 15N and 18O and
A
% of 12C, 14N and 16O. These elements were added to calculate isotopically marked substances.
5

Within the software the complete list of atoms and isotopes is available.
ypical valencies of the atoms are listed additionally. For quickly inspecting the valencies used, please refer
T
the Table of Valencies.
to

231

Th

90
232

197

78
Pt

Bi

190
192
194
195
196
198

77
Ir

MS: Exact Masses of the Isotopes

Atomic Masses and Representative Abundances of the Isotopes (NIST)

The masses and abundances of the isotopes we use for generating molecular formulas, simulating
patterns and SNAP peak finding basically are taken from the National Institute of Standards and
Technology (NIST).
Z = Atomic number, M = mass number; Ratios are calculated with most abundant isotope = 1.

65

Solid-Phase Peptide Synthesis

Mass Shift of Modifications, Protection Groups and Artifacts
m/z shift [Da]

Modification

-186,07931
-163,06333
-156,10111
-147,06841
-137,05891
-131,04049
-129,04259
-128,09496
-128,05858
-115,02694
-114,04293
-113,08406
-113,08406
-101,04768
-99,06841
-97,05276
-87,03203
-71,03711
-57,02146
-16,01872
0,98402
14,01565
14,01565
15,99492
16,01872
27,99492
28,03130
28,03130
29,00274
31,98983
42,01057
42,04695
44,98508
44,98508
47,94445
56,06260
56,06260
56,06260
57,02146
68,06260
71,03711
71,03711
71,03711
72,05752
79,96633
86,07317
87,03203
88,03467
90,04695
90,04695
95,98230
97,05276
99,06841
100,05243

Trp->Null
Tyr->Null
Arg->Null
Phe->Null
His->Null
Met->Null
Glu->Null
Lys->Null
Gln->Null
Asp->Null
Asn->Null
Ile->Null
Leu->Null
Thr->Null
Val->Null
Pro->Null
Ser->Null
Ala->Null
Gly->Null
Pyro-glutamination (N-term)
Deamidation
Methylation
Methylation
Oxidation
Amidation (C-term)
Formylation
Dimethylation
Ethylation
Formyl (N-term)
Double Oxidation Tryptophane
Acetylation
Trimethylation
Nitration
Nitration
Selenocystein
Diethylation
tert.-Butyl
tert.-Butyl
Gly->GG
Piperidine
Propionamidation
Ala->AA
Acetamidomethyl
tert.-Butoxy
Phosphorylation
tert.-Butoxymethyl
Ser->SS
tert.-Butylthio
Benzyl
Benzyl
Trifluoroacetylation
Pro->PP
Val->VV
tert.-Butoxycarbonyl

66

Abbreviation

Me
Ox
For
Et

Ac
NO2
NO2

tBu
tBu
Pip

Acm
OtBu
Bum
tButhio
Bzl
Bzl
Tfa

Boc

Sum formula
change

Valid residues

Origin

-C11H10N2O
-C9H9NO2
-C6H12N4O
-C9H9NO
-C6H7N3O
-C5H9NOS
-C5H7NO3
-C6H12N2O
-C5H8N2O2
-C4H5NO3
-C4H6N2O2
-C6H11NO
-C6H11NO
-C4H7NO2
-C5H9NO
-C5H7NO
-C3H5NO2
-C3H5NO
-C2H3NO
-NH2
-NH2+OH
+CH2
-H+CH3
+O
-O+NH2O
-H+CHO
+C2H4
-H+C2H5
+CHO
+O2
-H+C2H3O
+C3H6
-H+NO2
-H+NO2
-S+Se
+C4H8
-H+C4H9
-H+C4H9
+C2H3NO
+C5H8
+C3H5NO
+C3H5NO
-H+C3H6NO
-H+C4H9O
-H+PO3H2
-H+C5H11O
+C3H5NO2
-H+C4H9S
-H+C7H7
-H+C7H7
-H+C2F3O
+C5H7NO
+C5H9NO
-H+C5H9O2

W
Y
R
F
H
M
E
K
Q
D
N
I
L
T
V
P
S
A
G
Q
NQ
DEKR
Y
MW
all Amino acids
W
KR
Y
M
W
K
KR
Y
R
C
K
CSTY
STY
G
DE
C
A
C
DE
STY
H
S
C
CST
CSTY
K
P
V
all Amino acids

Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
Deletion
N-terminal
Artefact
Chemical Modification
Fmoc
Artefact
C-terminal
Boc
Chemical Modification
Boc
N-terminal
Artefact
Fmoc
Chemical Modification
Chemical Modification
Boc
Chemical Modification
Chemical Modification
Fmoc
Boc
Double coupling
Artefact
Cys-State
Double coupling
Fmoc/Boc
Fmoc/Boc
Chemical Modification
Fmoc
Double coupling
Fmoc
Fmoc
Boc
Fmoc/Boc
Double coupling
Double coupling
Boc

Solid-Phase Peptide Synthesis

Mass Shift of Modifications, Protection Groups and Artifacts
m/z shift [Da]

Modification

101,04768
103,00918
104,06260
106,04187
113,08406
113,08406
114,04293
115,02694
118,07825
120,05752
120,05752
128,05858
128,09496
129,04259
131,04049
134,03678
137,05891
147,06841
148,08882
148,08882
154,00885
156,10111
157,96901
163,06333
164,08373
166,00146
167,99781
180,05752
180,07864
182,04015
182,04015
186,07931
206,13068
211,94729
212,05072
222,06808
226,07760
226,09938
242,10955
242,10955
252,08202
256,12520
266,09767
272,12012
276,07058

Thr->TT
Cys->CC
4-Methylbenzyl
Benzyloxy
Ile->II
Leu->LL
Asn->NN
Asp->DD
2-Phenylisopropyl
4-Methoxybenzyl
Benzyloxymethyl
Gln->QQ
Lys->KK
Glu->EE
Met->MM
Benzyloxycarbonyl
His->HH
Phe->FF
Adamantyloxy
Adamantyloxy
Tosyl
Arg->RR
2,6-Dichlorobenzyl
Tyr->YY
1-(4,4-Dimethyl-2,6-dioxo-cyclohexylidene)-ethyl
2,4-Dinitrophenyl
2-Chlorobenzyloxycarbonyl
Xanthyl
2,4,6-Trimethoxybenzyl
Mesitylene-2-sulfonyl
Mesitylene-2-sulfonyl
Trp->WW
1-(4,4-Dimethyl-2,6-dioxo-cyclohexylidene)-3-methylbutyl
2-Bromobenzyloxycarbonyl
4-Methoxy-2,3,6-trimethyl-benzenesulfonyl
Fluorenylmethoxycarbonyl
Biotinylation
4,4'-Dimethoxybenzhydryl
Trityl
Trityl
2,2,4,6,7-Pentamethyl-dihydrobenzofurane-5-sulfonyl
4-Methyltrityl
2,2,5,7,8-Pentamethyl-chromane-6-sulfonyl
4-Methoxytrityl
2-Chlorotrityl

327,18344

4{N-[1-(4,4-Dimethyl-2,6-dioxo-cyclohexylidene)-3methylbutyl]-amino}benzyloxy

388,08211
421,07324
431,26920
672,29816

Fluorescein
Fluoresceinisothiocyanat
Biotinylation
CyDye-Cy3

Sum formula
change

Valid residues

Origin

Mbh
Trt
Trt
Pbf
Mtt
Pmc
Mmt
2-Cl-Trt

+C4H7NO2
+C3H5NOS
-H+C8H9
-H+C7H7O
+C6H11NO
+C6H11NO
+C4H6N2O2
+C4H5NO3
-H+C9H11
-H+C8H9O
-H+C8H9O
+C5H8N2O2
+C6H12N2O
+C5H7NO3
+C5H9NOS
-H+C8H7O2
+C6H7N3O
+C9H9NO
-H+C10H13O
-H+C10H13O
-H+C7H7O2S
+C6H12N4O
-H+C7H5Cl2
+C9H9NO2
-H+C10H13O2
-H+C6H3N2O4
-H+C8H6ClO2
-H+C13H9O
-H+C10H13O3
-H+C9H11O2S
-H+C9H11O2S
+C11H10N2O
-H+C13H19O2
-H+C8H6BrO2
-H+C10H13O3S
-H+C15H11O2
+C10H14N2S1O2
-H+C15H15O2
-H+C19H15
-H+C19H15
-H+C13H17O3S
-H+C20H17
-H+C14H19O3S
-H+C20H17O
-H+C19H14Cl

T
C
C
DE
I
L
N
D
DE
C
H
Q
K
E
M
K
H
F
D
D
HR
R
Y
Y
K
H
K
NQ
N
R
RW
W
K
Y
R
all Amino acids
K
NQ
CHNQST
CHNQ
R
HK
R
C
Y

Double coupling
Double coupling
Boc
Fmoc/Boc
Double coupling
Double coupling
Double coupling
Double coupling
Fmoc
Fmoc/Boc
Boc
Double coupling
Double coupling
Double coupling
Double coupling
Fmoc/Boc
Double coupling
Double coupling
Fmoc/Boc
Boc
Fmoc/Boc
Double coupling
Fmoc/Boc
Double coupling
Fmoc
Boc
Fmoc/Boc
Boc
Fmoc
Fmoc
Boc
Double coupling
Fmoc
Boc
Fmoc/Boc
Fmoc
Chemical Modification
Fmoc
Fmoc
Boc
Fmoc
Fmoc
Fmoc
Fmoc
Fmoc

ODmab

-H+C20H26NO3

DE

Fmoc

+C22H14N1O6
+C21S1H15N3O5
-H+C20H40N4O4S
+C37H44N4S1O6

C
CKRS
K
C

Chemical Modification
Chemical Modification
Chemical Modification
Chemical Modification

Abbreviation

MeBzl
BzlO

O-2-PhiPr
MeOBzl
Bom

O-1-Ada
O-2-Ada
Tos
di-Cl-Bzl
Dde
Dnp
2-Cl-Z
Xan
Tmob
Mts
Mts
ivDde
2-Br-Z
Mtr
Fmoc

FITC

67

Molecular Weights of Amino Acid Residues

Amino Acid
Name
Symbol 1 Letter Elemental
Monoisotopic Averaged
Structure
Code
Composition Mass
Mass

(Residue)
(Residue)
(Residue)
Alanine

Ala

C3H5NO 71.03712

71.08

Cys

C3H5NOS

103.00919

103.15

Asp

C4H5NO3

115.02695

115.09

Glutamic N H C O Glu
H acid
OH

C5H7NO3

129.0426

129.12

C9H9NO

147.06842

147.18

Gly

C2H3NO 57.02146

57.05

His

C6H7N3O

137.05891

137.14

Ile

C6H11NO

113.08407

113.16

Lys

C6H12N2O

128.09497

128.17

Leu

C6H11NO

113.08407

113.16

O
H2N H C
OH
C

O
H2N H C
OH
C
CH2
CH2
S
CH3

CH3

O
H2N H C
OH
C

Cysteine

O
H2N H C
OH
C
CH2
C
O NH2

CH3
SH

O
H2N H C
OH
C

Aspartic acid

O
H C OH
HN C
CN2 CN2
CN2

CH2
C
O OH

O
H2N H C
OH
C

CH2
CH2
C
O NH2

CH2
CH2
C
O OH

O
H2N H C
OH
C

HN H C
PhenylanalineOH Phe
C
2

CH2
CH2
CH2
NH
C
HN NH2

CH2

Glycine
O
H2N H C
OH
C

O
H2N H C
OH
C
CH2
OH

O
H2N H C
OH
C

Histidine

O
H2N H C
OH
C

CH2

CH
CH3 OH

NH
N

O
H2N H C
OH
C

Isoleucine

O
H2N H C
OH
C

CH
CH2 CH3
CH3

O
H2N H C
OH
C

CH
CH3 CH3

Lysine

O
H2N H C
OH
C

CH2
CH2
CH2
CH2
NH2

O
H2N H C
OH
C
CH2
CH
CH3 CH3

CH2
NH

Leucine H N
2

O
H C OH
C
CH2

OH

Masses of Terminal Groups

C-Terminal Groups

Free Acid

Amide

68

Composition
OH
NH2

Monoisotopic Mass
17.00274
16.01872

Averaged Mass
17.00735
16.02262

Amino Acid
Name
Symbol 1 Letter Elemental
Monoisotopic Averaged
Structure
Code
Composition Mass
Mass

(Residue)
(Residue)
(Residue)
O
H2N H C
OH
C

Methionine

Met

C5H9NOS

131.04049

131.20

Asparagine

Asn

C4H6N2O2

114.04293

114.10

Proline

Pro

C5H7NO 97.05277

97.12

Glutamine

Gln

C5H8N2O2

128.05858

128.13

Arginine

Arg

C6H12N4O

156.10112

156.19

Serine

Ser

C3H5NO2 87.03203

87.08

Threonine

Thr

C4H7NO2

101.04768

101.11

Valine

Val

C5H9NO 99.06842

99.13

Tryptophan

Trp

C11H10N2O

186.07932

186.21

Tyrosine

Tyr

C9H9NO2

163.06333

163.18

CH2
CH2
S
CH3

O
H2N H C
OH
C

CH2
C
O NH2

O
H C OH
HN C
CN2 CN2
CN2

O
H2N H C
OH
C

CH2
CH2
C
O NH2
O
H2N H C
OH
C

CH2
CH2
CH2
NH
C
HN NH2

O
H2N H C
OH
C

CH2
OH

O
H2N H C
OH
C

CH
CH3 OH

O
H2N H C
OH
C

CH
CH3 CH3

O
H2N H C
OH
C

CH2
NH

O
H2N H C
OH
C

CH2

OH

N-Terminal Groups
Hydrogen
N-Formyl
N-Acetyl

Composition
H
HCO
CH3CO

Monoisotopic Mass
1.00783
29.00274
43.01839

Averaged Mass
1.0079
29.01808
43.04447

69

Amino Acid Calculator Table

Residues Sorted by Molecular Weight
Sums and Differences of 2 Amino Acid Residues

Residue Mass Differences

57.05203

71.07902

87.07832

97.11704

99.13299 101.10531 103.14344 113.15998 113.15998

57.05203 114.10406 14.02699

30.02629

40.06501

42.08097

44.05328

46.09141

56.10795

56.10795

71.07902 128.13105 142.15804 15.99931

26.03803

28.05398

30.02629

32.06442

42.08097

42.08097

87.07832 144.13035 158.15734 174.15665 10.03872

12.05467

14.02699

16.06512

26.08166

26.08166

97.11704

2.01595

3.98827

6.02640

16.04294

16.04294

99.13299 156.18502 170.21201 186.21132 196.25004 198.26599

1.97232

4.01045

14.02699

14.02699

101.10531 158.15734 172.18433 188.18363 198.22235 200.23831 202.21062

2.03813

12.05467

12.05467

103.14344 160.19547 174.22246 190.22176 200.26048 202.27644 204.24875 206.28688 10.01654

10.01654

113.15998 170.21201 184.23900 200.23831 210.27703 212.29298 214.26529 216.30342 226.31997

0.00000

113.15998 170.21201 184.23900 200.23831 210.27703 212.29298 214.26529 216.30342 226.31997 226.31997

114.10406 171.15609 185.18308 201.18238 211.22110 213.23705 215.20937 217.24750 227.26404 227.26404

115.08866 172.14069 186.16768 202.16699 212.20571 214.22166 216.19398 218.23211 228.24865 228.24865

128.13105 185.18308 199.21006 215.20937 225.24809 227.26404 229.23636 231.27449 241.29103 241.29103

128.17468 185.22671 199.25370 215.25300 225.29172 227.30768 229.27999 231.31812 241.33466 241.33466

129.11565 186.16768 200.19467 216.19398 226.23270 228.24865 230.22096 232.25909 242.27564 242.27564

131.19742 188.24945 202.27644 218.27574 228.31446 230.33041 232.30273 234.34086 244.35740 244.35740

137.14152 194.19355 208.22054 224.21985 234.25857 236.27452 238.24684 240.28497 250.30151 250.30151

147.17714 204.22917 218.25616 234.25546 244.29418 246.31014 248.28245 250.32058 260.33712 260.33712

156.18813 213.24016 227.26714 243.26645 253.30517 255.32112 257.29344 259.33157 269.34811 269.34811

163.17645 220.22848 234.25546 250.25477 260.29349 262.30944 264.28176 266.31989 276.33643 276.33643

186.21391 243.26594 257.29293 273.29224 283.33096 285.34691 287.31922 289.35735 299.37390 299.37390

70

154.16907 168.19606 184.19537 194.23409

Amino Acid Calculator Table

114.10406 115.08866 128.13105 128.17468 129.11565 131.19742 137.14152 147.17714 156.18813 163.17645 186.21391
57.05203

58.03664

71.07902

71.12265

72.06362

74.14539

80.08950

90.12511

99.13610 106.12442 129.16188

43.02504

44.00965

57.05203

57.09566

58.03664

60.11840

66.06251

76.09812

85.10911

92.09743 115.13490

27.02574

28.01034

41.05272

41.09636

42.03733

44.11910

50.06320

60.09882

69.10980

76.09812

99.13559

16.98702

17.97162

31.01400

31.05764

31.99861

34.08038

40.02448

50.06010

59.07108

66.05940

89.09687

14.97106

15.95567

28.99805

29.04169

29.98266

32.06442

38.00853

48.04415

57.05513

64.04345

87.08092

12.99875

13.98335

27.02574

27.06937

28.01034

30.09211

36.03621

46.07183

55.08282

62.07113

85.10860

10.96062

11.94522

24.98761

25.03124

25.97221

28.05398

33.99808

44.03370

53.04469

60.03301

83.07047

0.94407

1.92868

14.97106

15.01470

15.95567

18.03744

23.98154

34.01716

43.02814

50.01646

73.05393

0.94407

1.92868

14.97106

15.01470

15.95567

18.03744

23.98154

34.01716

43.02814

50.01646

73.05393

228.20812

0.98461

14.02699

14.07062

15.01160

17.09336

23.03747

33.07308

42.08407

49.07239

72.10985

229.19272 230.17733 13.04238

13.08602

14.02699

16.10875

22.05286

32.08848

41.09946

48.08778

71.12525

242.23510 243.21971 256.26209

0.04364

0.98461

3.06637

9.01048

19.04609

28.05708

35.04540

58.08287

0.94097

3.02274

8.96684

19.00246

28.01345

35.00176

58.03923

2.08177

8.02587

18.06149

27.07247

34.06079

57.09826

5.94411

15.97972

24.99071

31.97903

55.01649

251.24558 252.23019 265.27257 265.31621 266.25718 268.33894 274.28305 10.03562

19.04660

26.03492

49.07239

261.28120 262.26581 275.30819 275.35182 276.29279 278.37456 284.31867 294.35428

9.01099

15.99931

39.03677

6.98832

30.02579

242.27874 243.26335 256.30573 256.34936

243.21971 244.20432 257.24670 257.29033 258.23131

245.30148 246.28608 259.32846 259.37210 260.31307 262.39484

270.29219 271.27679 284.31917 284.36281 285.30378 287.38555 293.32965 303.36527 312.37625

277.28050 278.26511 291.30749 291.35113 292.29210 294.37386 300.31797 310.35359 319.36457 326.35289 23.03747
300.31797 301.30258 314.34496 314.38859 315.32957 317.41133 323.35544 333.39105 342.40204 349.39036 372.42783

Sum of 2 Residues
isobaric and close-to-isobaric mass differences are color coded
isobaric and close-to-isobaric substitutions by 2 residues are color coded
71

Matrices / Bruker Matrix Selection Guide

Matrix name
2,5-Dihydroxyacetophenon
(2,5-DHAP)

Elemental
Composition

MHmono+
[Th]

152,20

231829

154,12

201346

140,03422

139,11

201224

190,04987

OH

Order No.

155,03388

C8H8O3

Average
Mass

153,05462

Structure

189,17

201344

HO

2,5-Dihydroxybenzoic acid
(2,5-DHB)

C7H6O4

HO

OH
OH

3-Hydroxypicolinic acid
(3-HPA), 1g

OH

C6H5NO3
N

OH

-Cyano-4-hydroxycinnamic
acid (HCCA)

C10H7NO3

OH

super 2,5-Dihydroxybenzoic
acid (sDHB), 5g

C7H6O4

255344

CN

HO

O
HO

209813

154,12
OH

OH

C8H8O4

168,15

H3CO

OH
OH

Sinapinic acid (SA)

C11H12O5

O
H3CO

225,07575

201345

224,22

OH

Bruker Matrix Selection Guide

HO

OCH3

oligonucleotides

1 kDa < mass < 30 kDa

3-HPA

mass < 5 kDa

HCCA

mass > 3 kDa

2,5-DHB

SA
peptides/proteins

sDHB
Phosphoproteins
or mass > 8 kDa
polar
polymers
non-polar

carbohydrates
*) http://polymers.msel.nist.gov/maldirecipes

72

2,5-DHAP
SA
2,5-DHB
see polymer
MALDI recipes *)
2,5-DHB
sDHB

Peptide Fragmentation
N-terminal ions
a1

b1

c1

a2

b2

c2

a3

b3

c3

H2N-CHR1-CO-NH-CHR2-CO-NH-CHR3-CO-NH-CHR4-COOH
x3

y3

z3

x2

y2

z2

x1

y1

z1

C-terminal ions
i-type ions:

internal fragments:
b3

H2N-CHR2-CO-NH-CHR3-CO

H2N=CHR+

y3

(b3y3)'

Typical fragment ions observed

Low energy CID:
PSD:
ISD:
ECD-FTICR:

b and y
a, b, y and i, including neutral losses of NH3 from a and b
a, c, z+2, y
c and z

Structures of the fragments

+
O

R1

R3

+
NH

H
N

H 2N

OH

N
H
O

a2

R2
R2

R1

OH

H3N
+
O

b2
O

R1

H2N
c2

R2

y2

R4
O

R3

H
N
O

O
H
N

+
OH

R4

R3

N
H2N

x2

NH3
+

H
N

OH
O

z2

R4

73

Relative Isotopic Abundance Table

H
He
Li
Be
B
C
N
O

1
99.99

7.59

10

11

12

13

14

15

16

92.41
100
19.9

80.1
98.93

1.07
99.64

0.36
99.76

17
0.04

18
0.21

19

20

21

22

23

24

25

26

27

28

29

30

31

90.48

0.27

9.25
100
78.99

10.00

11.01
100
92.22

4.69

3.09
100
94.99

33
0.75

34
4.25

35

36
0.01

75.76

37

38

39

40

41

42

43

44

45

46

47

0.06
93.26

99.60
0.01
96.94

6.73
0.647

0.135

0.004

2.086

0.187

100
8.25
49
5.41

Ti
V
Cr
Mn
Fe
Co
Ni
Cu
Zn

50
5.18
0.25
4.345

51

52

53

54

55

56

57

58

59

60

61

7.44

73.72

62

63

9.501

2.365
100
5.845

91.75

2.11

0.28
100

68.08

26.22

1.14

3.63

0.93
69.15
48.27

65
30.85

66

67

68

27.98

4.10

69

19.02

70

71

72

73

74

75

76

77

78

79

39.89
20.38

27.31

7.76

36.72

7.83
100
9.37

7.63

49.61

23.77
50.69
0.36

81

82
8.73

83

11.59

11.50

84

85

86

87

88

89

90

91

92

93

94

2.29
95

Mo
Ru
Rh
Pd
Ag
Cd
Sn

74

17.28
72.17

0.56

9.86

27.83
7.00

82.58
100
51.45

11.22

17.15

17.38

2.80

100
14.77

97
9.56

98
24.19
1.87

99
9.67
12.76

100

101

102

12.60

17.06

103

31.55

104

105

106

107

108

9.23

109

15.90

16.68
5.54

110

111

18.62
11.14

22.33

27.33

26.46

11.72
48.16

51.84
1.25

0.89

Se
Br
Kr
Rb
Sr
Y
Zr
Nb
Mo
Ru

112

100
1.02

Cu
Zn
Ga
Ge
As
Se
Br
Kr

96

49.31
56.99

Ti
V
Cr
Mn
Fe
Co
Ni
Cu
Zn

80

0.63
60.11

S
CI
Ar
K
Ca
Sc
Ti

64

99.75
83.79

O
F
Ne
Na
Mg
AI
Si
P
S

48

24.24
0.34

H
He
Li
Be
B
C
N
O

32

100

S
CI
Ar
K
Ca
Sc
Ti

Se
Br
Kr
Rb
Sr
Y
Zr
Nb
Mo
Ru

100

O
F
Ne
Na
Mg
AI
Si
P
S

Cu
Zn
Ga
Ge
As
Se
Br
Kr

2
0.0115

12.49

12.80

24.13
0.97

Mo
Ru
Rh
Pd
Ag
Cd
Sn

Relative Isotopic Abundance Table

Cd
In
Sn
Sb
Te
I
Xe

113
12.22
4.29

0.66

Nd
Sm
Eu
Gd
Tb
Dy

Dy
Ho
Er
Tm
Yb
Lu
Hf

Hf
Ta
W
Re
Os
Ir
Pt

Ir
Pt
Au
Hg
Tl
Pb

116
7.49

117

14.54

7.68

118

24.22

119

8.59

120

121

32.59

122

123

4.63

0.09

2.55

124

125

126

127

128

5.79
42.79
0.89

4.74

7.07

18.84

31.74
100

0.10

26.40

130
33.8
4.10

131

132

21.23

133

26.91

134

135

10.44

136

137

138

139

140

0.09

141

142

1.91

143

0.11

0.10

2.42

8.86
6.59

7.85

11.23

0.19

71.70
0.09
0.25

99.91
11.11

88.45
100

27.2

145
8.30

146
17.20

147
14.99

148
5.70
11.24

149
13.82

150
5.60
7.38

151

152

153

26.75
47.81

154

155

156

157

12.2

23.8
3.1

158

159

52.19
2.18

14.80

20.47

15.65

24.84

21.86
100

0.06

161
18.89

162
25.48

163
24.90

164
28.26

165

166

167

168

169

170

171

172

0.10

173

174

2.33

175

1.60

33.50

22.87

26.98

14.91
100

0.13

3.04

14.28

97.41

21.83

16.13

31.83

12.76
2.59
5.26

191

178
27.28

179
13.62

180
35.08
0.012
0.12

181

182

183

184

185

186

187

188

189

190

99.99
26.50

14.31

30.64

28.43
37.4

0.02

1.59

62.60
1.96

13.24

16.15

26.26

40.78
37.3

0.014

193
62.7

194

195

196

32.97

33.83

197

25.24

198

199

200

201

202

203

204

205

206

0.78

207

7.16
9.97

16.87

23.10

13.18

6.87

29.86
29.52

70.48
1.4

209
100

210

226

211

212

213

214

215

216

217

218

219

220

24.1

221

Hf
Ta
W
Re
Os
Ir
Pt

208

100
0.15

Dy
Ho
Er
Tm
Yb
Lu
Hf

192

0.16

177
18.60

Nd
Sm
Eu
Gd
Tb
Dy

176

100
0.14

Te
Xe
Cs
Ba
La
Ce
Pr
Nd
Sm

160

22.75

0.20

Cd
In
Sn
Sb
Te
I
Xe

144

100

225

Bi

115
95.71
0.34

57.21

129
Te
Xe
Cs
Ba
La
Ce
Pr
Nd
Sm

114
28.73

22.1

52.4

222

223

Ir
Pt
Au
Hg
Tl
Pb

224
Bi

227

228

229

230

231

232
100

233

234

235

0.005

Th
U

0.72

236

237

238
99.27

239

240
Th
U

recommended mass number

recommended mass number for cool plasma

75

Molecular Weights
Molecular Weights of Selected Glycan Residues
Residue Name

Symbol

Elemental
Composition

Monoisotopic
Average Mass
Mass

Deoxyribose

dRib

C5H8O3

116,04734

116,12

Arabinose

Ara

C5H8O4

132,04226

132,11

Ribose

Rib

C5H8O4

132,04226

132,11

Xylose

Xyl

C5H8O4

132,04226

132,11

Fuc

C6H10O4

146,05791

146,14

Galactosamine

GalN

C6H11NO4

161,06881

161,16

Glucosamin

GlcN

C6H11NO4

161,06881

161,16

Galactose

Gal

C6H10O5

162,05282

162,14

Glucose

Glc

C6H10O5

162,05282

162,14

Mannose

Man

C6H10O5

162,05282

162,14

Glucuronic acid

GlcA

C6H8O6

176,03209

176,13

N-acetylgalactosamin

GalNAc

C8H13NO5

203,07937

203,20

N-acetylglucosamin

GlcNAc

C8H13NO5

203,07937

203,20

Mur

C11H17NO7

275,10050

275,26

NANA

C11H17NO8

291,09542

291,26

Fucose

Muramic acid
N-acetylneuraminic acid

Molecular Weights of Nucleotide Residues (compatible to BioTools 3.2)

Nucleotide Residue

Elemental
Composition

Monoisotopic Mass

Averaged Mass

AMP

C10H12N5O6P

329,05252

329,21

GMP

C10H12N5O7P

345,04744

345,21

UMP

C9H11N2O8P

306,02530

306,17

CMP

C9H12N3O7P

305,04129

305,18

dAMP

C10H12N5O5P

313,05761

313,21

dGMP

C10H12N5O6P

329,05252

329,21

dTMP

C10H13N2O7P

304,04604

304,20

dCMP

C9H12N3O6P

289,04637

289,18

Hypoxanthine

C10H11N4O6P

314,04162

314,19

7-deaza-dGMP

C11H13N4O6P

328,05727

328,22

7-deaza-dAMP

C11H13N4O5P

312,06236

312,22

2-amino-purine

C10H12N5O5P

313,05761

313,21

dAMP-thioCH3

C11H14N5O4SP

343,05041

343,30

dGMP-thioCH3

C11H14N5O5SP

359,04533

359,30

dTMP-thioCH3

C11H15N2O6SP

334,03885

334,29

dCMP-thioCH3

C10H14N3O5SP

319,03918

319,28

C9H12N3O5P

273,05146

273,19

ddCMP
ddAMP

C10H12N5O4P

297,06269

297,21

ddTMP

C10H13N2O6P

288,05112

288,20

ddGMP

C10H12N5O5P

313,05761

313,21

76

Chemical Tables
Important Abbreviations and Acronyms
A

adenine

CE

cyanoethyl

AA

anisylacetone

CMP

cytidine 5-monophosphate

AAO

acetaldehyde oxime

CoA

coenzyme A

AC

acetate

Cp (or cp)

cyclopentadiene

Ac

acetyl [CH3C(0)]

12-Crown-4 1,4,7,10-tetraoxacyclododecane

acac

acetylacetone

CTA

citraconic anhydride

ACTH

adrenocorticotropic hormone (corticotropin)

Cys

cysteine (C)

ADMA

alkyldimethylamine

DAA

diacetone acrylamide

ADP

adenosine 5-diphosphate

DAP

dodecylammonium propionate

AIBN

azobis(isobutyronitrile)

DCB

dicyanobenzene

Ala

alanine (A)

DCEE

dichloroethyl ether

Am

amyl

DDD

2,2-dihydroxy-6,6-dinaphthyl disulfide

AMP

adenosine 5-monophosphate

DDH

1,3-dibromo-5,5-dimethylhydantoin

AN

acetonitrile

DDM

diphenyldiazomethane

APS

adenosine 5-phosphosulfate

DDT

1,1-bis(p-chlorophenyl)-2,2,2-trichloroethane

Ar

aryl

DEA

N,N-diethylaniline or diethyl amine

Arg

arginine (R)

DEC

diethylaminoethyl chloride hydrochloride

Asn

asparagine (N)

DHA

dehydroacetic acid

Asp

aspartic acid (D)

DHP

dihydropyran

ATA

anthranilamide

Diglyme

diethylene glycol dimethyl ether

ATP

adenosine 5-triphosphate

Diox

dioxane

BA

benzyladenine

DMAc

N,N -dimethylacetamide

BaP (BAP)

benzo[a]pyrene

DMAA

N,N -dimethylacetoacetamide

BBP

benzyl butyl phthalate

DME

1,2-dimethoxyethane (glyme)

BHC

benzene hexachloride

DMF

dimethylformamide

BHT

2,6-di-t-butyl-4-methylphenol

DML

dimyristoyl lecithin

bipy

2,2'-bipyridyl

DMS

dimethylsiloxane

Bn

benzyl (also Bz, BZL, or Bnz)

DMSO

dimethyl sulfoxide

BN

benzonitrile

DMSO2

dimethyl sulfone

Boc

t-butyloxycarbonyl

DMT

dimethyl terephthalate

BOM

benzyloxymethyl [PhCH2OCH2]

DNA

deoxyribonucleic acid

BON

-oxynaphthoic acid

DNF

2,4-dinitrofluorobenzene

BPBG

butyl phthalyl butyl glycolate

DOCA

deoxycorticosterone acetate

Bs

brosylate [BrC6H4SO2]

DPG

2,3-diphosphoglycerate

BSA

O,N -bistrimethylsilyl acetamide

DPL

dipalmitoyl lecithin

BTA

benzoyltrifluoroacetone

dpm

dipivaloylmethanato

Bu

butyl

DPPH

diphenylpicrylhydracyl

Bz

benzoyl

DST

disuccinimidyl tartrate

cytosine

DTBN

di-t-butyl nitroxide

p CBA

p-carboxybenzaldehyde

trans config. (entgegen)

Cbz

carbobenzyloxy [PhCH2OC(O)]

EAA

ethyl acetoacetate

CD

cyclodextrin

EAK

ethyl amyl ketone

CDP

cytidine 5-diphosphate

EBA

N-ethyl-N-benzylaniline

77

Chemical Tables
Important Abbreviations and Acronyms
EBBA

N-(p-ethoxybenzylidene)-p-butylaniline

MAA

methoxyacetic acid

EDC

ethylene dichloride

Man

mannose

EDTA

ethylenediaminetetraacetic acid

MBBA

N-(p-methoxybenzylidene)-p-butylaniline

EGS

ethylene glycol bis(succinimidyl succinate)

MCA

monochloroacetic acid

en

ethylenediamine

Me

methyl

Et

ethyl

MEM

-methoxyethoxymethyl

EVA

ethylene vinyl acetate

Mes

mesityl = 2,4,6-trimethylphenyl

FA

furfuryl alcohol

Met

methionine (M)

FAD

flavin adenine dinucleotide

MMH

methylmercuric hydroxide

FMA

fluoroscein mercuric acetate

MOM

methoxymethyl

Fmoc

9-fluorenylmethoxycarbonyl

Ms

mesyl = methanesulfonyl = CH3SO2

Fuc

fucose

MSA

methanesulfonic acid

guanine

MTPA

-methoxy--trifluoromethylphenylacetic acid

Gal

galactose

MVK

methyl vinyl ketone

GDP

guanosine 5-diphosphate

NAC

N -acetyl

Glc

glucose

NAD(P)

nicotinamide adenine dinucleotide (phosphate)

Gln

glutamine (Q)

NAD(P)H

nicotinamide adenine dinucleotide (phosphate)

Glu

glutamic acid (E)

NAI

N-acetylimidazole

Gly

glycine (G)

NCA

N-chloroacetamide

Glyme (glyme) 1,2-dimethoxyethane

Nf

nonaflate (C4F9SO2)

HAB

4,4-bis(heptyl)azoxybenzene

NM

nitromethane

Hex

hexane (or hexyl) or hexose

NMA

N-methylacrylamide

HFA

hexafluoroacetone

NMF

N-methylformamide

His

histidine (H)

Ns

p-nitrobenzenesulfonyl

HMDS

hexamethyldisilazide

NTA

nitrilotriacetic acid

HMPA

hexamethylphosphoramide

OCBA

o-chlorobenzoic acid

HMPT

hexamethylphosphorous triamide

OCT

o-chlorotoluene

HOAB

p-n-heptyloxyazoxybenzene

ODCB

o-dichlorobenzene

HOAc

acetic acid

polymer substituent

Hyp

hydroxyproline

PAA

p-azoxyanisole

IH

immobilized histamine

PAS

p-aminosalicylic acid

IHP

inositolhexaphosphate

PBA

pyrene butyric acid

Ile

isoleucine (I)

PBLG

poly(L-benzyl -glutamate)

IMP

inosine 5-monophosphate

PC

propylene carbonate

IPN

isophthalonitrile

PCA

perchloric acid

KDP

potassium dihydrogen phosphate

PCB

polychlorinated biphenyl

LAH

lithium aluminum hydride (LiAlH4)

PCP

pentachlorophenol

LAP

leucine aminopeptidase

PDMS

poly(dimethylsiloxane)

LDH

lactic dehydrogenase

PEG

polyethylene glycol

Leu

leucine (L)

PET

Lys

lysine (K)

Ph

phenyl

metal

Phe

phenylalanine (F)

MA

maleic anhydride

phen

1,10-phenanthroline

78

Chemical Tables
Important Abbreviations and Acronyms
PMA

poly(methacrylic acid)

THF

tetrahydrofuran

PMMA

poly(methyl methacrylate)

THP

tetrahydropyran

POC

cyclopentyloxycarbonyl

Thr

threonine (T)

POM

poly(oxymethylene)

TIPS

triisopropylsilyl

PPA

poly(phosphoric acid)

TMB

N,N,NN-tetramethylbenzidine

Pr

propyl

TMM

trimethylenemethane

Pro

proline (P)

TMS

tetramethylsilyl

PS

polystyrene

TMU

tetramethylurea

PTFE

polytetrafluoroethylene

TNM

tetranitromethane

PVA

poly(vinyl alcohol)

TNT

2,4,6-trinitrotoluene

PVC

poly(vinyl chloride)

Tol

p-tolyl

PVF

poly(vinyl fluoride)

TP

thymolphthalein

PVP

poly(vinyl pyrrolidone)

TPC

thymolphthalein complexone

Pyr (or Py)

pyridine

TPE

tetraphenylethylene

RNA

ribonucleic acid

Tr

trityl = triphenylmethyl

SDS

sodium dodecyl sulfate

Triglyme

triethylene glycol dimethyl ether

Ser

serine (S)

TRIS

tris(hydroxymethyl)aminomethane

SLS

sodium lauryl sulfate

Trp

tryptophan (W)

thymine

Ts

tosyl = p-toluenesulfonyl

TAB

trimethylammonium bromide (TMAB)

Tyr

tyrosine (Y)

TBE

tetrabromoethane

uracil

TCA

trichloroacetic acid

UTP

uridine 5-triphosphate

TCNQ

tetracyanoquinodimethane

Val

valine (V)

TEA

triethylamine

Xyl

xylose

Tf

triflate [CF3SO2]

cis configuration (zusammen)

TFA

trifluoroacetic acid

Concentration Units for Solutions

Name

Symbol

Definition

Weight percent

wt %

(Grams of solute per grams of solution) x 100

Mole fraction

XA

Moles of A per total number of moles

Molar

Moles of solute per liter of solution

Normal

Equivalents of solute per liter of solution

Formal

Formula weights of solute per liter of solution

Molal

Moles of solute per kg of solvent

Weight formal

Formula weight of solute per kg of solvent

79

Chemical Tables
Acronyms and Abbreviations in Quantum Chemistry and Molecular Modeling
AEE

Average Excitation Energy

AM1

Austin Method 1, a modified MNDO method (semi-empirical)

AMBER

Assisted Model Building and Energy Refinement, P Kollman's empirical force field for biopolymers
.

AMFI

Atomic Mean FIeld approximation for SO coupling

AO

Atomic Orbital

ARCS

Aromatic Ring Current Shielding

BOMD

Born-Oppenheimer Molecular Dynamics simulation

CC

Coupled Cluster methods (ab initio)

CCSD(T)

Coupled Cluster method at Singles, Doubles, Triples level

CDFT

Current Density Functional Theory (ab initio)

CFT

Crystal Field Theory

CHARMM

CHemitry at HARvard Macromolecular Mechanics, empirical force field implementation of M. Karplus

CHF

Coupled Hartree-Fock perturbation theory

CI

Configuration Interaction

CNDO

Complete Neglect of Differential Overlap (semi-empirical)

CNDO/n

Complete Neglect of Differential Overlap (level n = 1 or 2)

CNDO/2H

CNDO/2 modified for hydrogen bonding

CPMD

Car-Parrinello Molecular Dynamics simulation

CSGT

Continuous Set of Gauge Transformations (ab initio)

DFT

Density Functional Theory (ab initio)

DFTB

Density Functional Tight Binding method

DGEOM

Distance GEOMetry

DHF

relativistic four-component Dirac-Hartree-Fock method

DZ

Double Zeta, a basis set consisting of two STOs for each atomic orbital

EH

Extended Hckel theory

EHT

Extended Hckel MO Theory

EOM

Equation Of Motion

FEMO

Free-Electron Molecular Orbitals

FPT

Finite Perturbation Theory

GGA

Generalized Gradient Approximation (DFT)

GIAO

Gauge-Including Atomic Orbitals, also used: Gauge-Invariant or Gauge-Independent (ab initio)

GIPAW

Gauge-Including Projector-Augmented Waves (ab initio)

GTO

Gaussian Type atomic Orbital

HF

Hartree-Fock method for self-consistent fields

HFC(C)

HyperFine Coupling (Constant)

HMO

Hckel Molecular Orbitals

HOMO

Highest Occupied Molecular Orbital

IGAIM

Individual Gauge for Atoms In Molecules (ab initio)

IGLO

Individual Gauge for Localized Orbitals (ab initio)

INDO

Intermediate Neglect of Differential Overlap (semi-empirical)

INDO/S

INDO for Spectroscopy

JWKB

Jeffreys-Wentzel-Kramers-Brillouin, a semiclassical approximation to quantum mechanics

K-LMG

split-valence basis set defined with K, L, M numbers of Gaussians

80

Chemical Tables
Acronyms and Abbreviations in Quantum Chemistry and Molecular Modeling
LCAO

Linear Combination of Atomic Orbitals (ab initio)

LDA

Local Density Approximation (DFT)

LUMO

Lowest Unoccupied Molecular Orbital (see HOMO)

MCSCF

MultiConfiguration Self Consistent Field (ab initio)

MD

Molecular Dynamics (with any method)

MINDO

Modified Intermediate Neglect to Differential Overlap (semi-empirical)

MINDO/n

Modified Intermediate Neglect of Differential Overlap (n = 1-3, semi-empirical)

MINDO/3H

MINDO/3 modified for hydrogen bonding

MM

Molecular Mechanics (with empirical force field)

MMn

N. L. Allinger's empirical force field for small molecules (n = integer)

MNDO

Modified Neglect of Differential Overlap (semi-empirical)

MNDO/H

MNDO modified for hydrogen bonding

MO

Molecular Orbital

MP2

Mller-Plesset 2nd-order perturbation calc. (ab initio)

MR-CI

Multi-Reference Configuration Interaction

NDDO

Neglect of Diatomic Differential Overlap

NICS

Nucleus-Independent Chemical Shift (aromaticity)

OPLS

Optimized Potentials for Liquid Simulations, W. Jorgensen's empirical force field for biopolymers

PM3

Parameterized Method 3 (a modification of AM1)

PPP

Pariser-Parr-Pople method (semi-empirical)

QSAR

Quantitative Structure-Activity Relationship

REX

Relativistic EXtended Hckel MOs

RHF

Restricted Hartee-Fock method (for SCF calculations)

SCF

Self-Consistent Field

SCPT

Self-Consistent Perturbation Theory

SCRF

Self-Consistent Reaction Field for free radicals

SD

Spin-Dipolar term

SO

Spin-Orbit coupling

SOMO

Singly Occupied Molecular Orbital

SOS

Sum Over States perturbation theory

STO

Slater Type Orbital basis set (ab initio)

STO-nG

Slater Type Orbitals as a sum of n Gaussians

TFD

Thomas-Fermi-Dirac method, a statistical treatment of electron density

UCHF

UnCoupled Hartree-Fock perturbation method

UHF

Unrestricted Hartee-Fock method for SCF calculations

VB

Valence Bond theory

VSEPR

Valence-Shell Electron Pair Repulsion, a theory of molecular geometry

VWN

Vosko, Wilk, Nusair parameterization for LDA

WKB

Wentzel-Kramers-Brillouin method, a semiclassical approximation to quantum mechanics

ZDO

Zero Differential Overlap (semi-empirical)

ZFS

Zero-Field Splitting

ZINDO

Zerner's INDO method

ZORA

Zero-Order Regular Approximatio

81

IUPAC Periodic Table of Elements

Key to Table: The IUPAC Group Numbers 1 to 18 are used (CAS group numbering in
parentheses). Information presented: EZ = element symbol and nuclear charge (protons);
melting, boiling, critical point (MP BP CP) in C (sublimation or critical temp. marked with
, ,
s or t); population of electron levels K - Q; possible oxidation states; IUPAC mean atomic
weights updated 2005 based on terrestrial isotope abundances (12C = 12.0000); for unnatural
elements atom. wt. of most abundant isotope is given in brackets; total element abundance (%)
in the solar system.
82

Adapted by W. E. Hull from the Table prepared by Richard B. Firestone (rbf@lbl.gov),

Isotopes Project, Lawrence Berkeley National Laboratory; see R. B. Firestone, C. M. Baglin,
and S.Y. F Chu, 1999 Update to the 8th Edition of the Table of Isotopes, John Wiley & Sons,
.
(1999); for Atomic Wt. updates see T. B. Coplen, Pure Appl Chem 73 (2001) 667-683 and
R. D. Loss, Pure Appl Chem 75 (2003) 1107-1122.

83

Chemical Tables
Properties of Selected Nondeuterated Solvents
Solvent
Formula
MWave

Refrac.
Index
nD20

Dielec.
Const.

Dipole
Mom.
[D]

Acetic acid
C2H4O2
60.05 1.049
1.13
16.5
118.1 1.3716

6.17

1.7

58.08 0.788
0.306
94.5
56.2 1.3587
Acetone
C3H6O

41.05 0.784
0.35
45.2
81.7 1.3441
Acetonitrile
C2H3N

78.11

0.8789

Viscosity
MP
BP
25
[mPas, cP]
[C]
[C]

0.604

5.5

80.2

Chemical Shift
H
C
(ppm) (ppm)
2.10
11.42

20.8
178.1

20.7

2.8
2.05

30.50
205.4

37.5

3.44

1.6
117.8

1.93

1.5011

2.29

7.16

128.5

74.12 0.8097
2.55
89.5
117.6 1.3993
1-Butanol
C4H10O

17.7

1.70

1.0-1.5
3.5

14, 19
34, 63

72.11 0.805
0.378
86.7
79.6 1.3788
2-Butanone
C4H8O
(methyl ethyl ketone)

18.5

2.77

1.1, 2.2
2.5

7, 27.5
35, 207

Benzene

C6H6

Density
d420
[g/mL]

Carbon disulfide

CS2

76.14

1.270

0.363

111.8

46.1

1.628

2.6

192.8

Carbon tetrachloride

CCl4

153.82

1.590

0.908

22.9

76.7

1.460

2.22

96.7

Chloroform

CHCl3

119.38

1.480

0.537

63.5

61.2

1.4458

4.81

1.08

7.26

77.2

Chloromethane

CH3Cl

50.49

0.916

0.24

97.5

24.1

1.3389

12.6

1.87

3.06

25.6

Cyclohexane

C6H12

84.16

0.7786

0.894

6.5

80.8

1.4262

2.02

1.4

27.6

Cyclopentane

C5H10

70.13

0.745

0.44

94.0

49.3

1.4065

1.94

1.5

26.5

Dibromomethane

CH2Br2

173.84

2.485

52.7

96.9

1.5419

7.5

1.43

5.0

21.6

o-Dichlorobenzene

C6H4Cl2

147.00

1.31

1.324

17.2

180.3

1.5515

9.9

2.27

7.0-7.4

128-133

1,2-Dichloroethane

C2H4Cl2

98.96

1.253

0.79

35.7

83.4

1.4448

10.4

1.83

3.7

51.7

cis-1,2-Dichloroethylene C2H2Cl2

96.94

1.284

80.0

60.6

1.4490

9.2

1.90

6.4

119.3

trans-1,2-Dichloroethylene C2H2Cl2

96.94

1.257

49.8

47.7

1.4462

2.1

6.3

121.1

96.94 1.213 122.6

31.6 1.4254
1,1-Dichloroethylene
C2H2Cl2

4.6

1.34
5.5

115.5
128.9

1.424

9.0

1.60

5.31

53.73

74.12 0.713
0.230 116.3
34.6 1.3526
Diethylether
C4H10O

4.30

1.25

1.2
3.5

17.1
67.4

134.18 0.947
0.989
64.1
162.0 1.407
Diethylene glycol
C6H14O3
dimethyl ether (diglyme)

7.1

3.3-3.6

59.0
70.5
72

90.12 0.868
0.46
1,2-Dimethoxyethane
C4H10O2
(glyme)

69
85 1.379
58

7.20

76.10 0.866 105.2

42.3 1.3563
Dimethoxymethane
C3H8O2

2.6

87.12 0.9415
2.14
20
166 1.437
N,N-Dimethylacetamide C4H9NO

37.8

90.08 1.069
3
90.5 1.3688
Dimethylcarbonate
C3H6O3

Dichloromethane

CH2Cl2

1.326

0.41

46.07

96.7

139

39.9

24.5

36.7

1.71

3.3
3.5

59
72

3.3
4.4

54.8
97.9

2.1
3

21.5
34, 38
169.6

3.65

54.8
156.9

3.75

73.10 0.9487
0.92
60.5
152.9 1.4305
N,N-DimethylC3H7NO
formamide

Dimethylether

C2H6O

84.93

1.3

59.4

2.8
2.9
8.0

3.86

30.10
35.2
162.5

Dimethylsulfoxide

C2H6OS

78.14

1.100

1.987

18.5

189.5

1.4783

46.7

4.0

2.49

39.50

1,4-Dioxane

C4H8O2

88.11

1.034

1.18

11.9

101.2

1.4224

2.25

0.45

3.53

67.30

46.07 0.789
1.074 114.4
78.4 1.3614
Ethanol
C2H6O

24.5

1.69

1.10

17.20
56.70

88.11 0.896
0.426
83.8
77.1 1.3724
Ethyl acetate
C4H8O2

6.0

1.8

1.2
2.0
4.1

14.3
20.7
60.1
170.4

88.06 1.321
1.93
36.4
244 1.416
Ethylene carbonate
C3H4O3

89.6

4.91

4.2

65.0
155.8

1.431

37.7

45.04 1.133
3.3
2.6
210.5 1.4475
Formamide
CH3NO

110

92.10 1.26
940
17.9
290.1 1.474
Glycerol
C3H8O3

42.5

Ethylene glycol

84

C2H6O2

62.07

1.115

21 (20 C)

12.6

197.5

3.7
3.38

63.4

7.2
8.1

165.1

3.4
3.7

64.5
73.7

Chemical Tables
Properties of Selected Nondeuterated Solvents
Solvent
Formula
MWave

Density
d420
[g/mL]

Viscosity
MP
BP
25
[mPas, cP]
[C]
[C]

Refrac.
Index
nD20

Dielec.
Const.

Dipole
Mom.
[D]

HexamethylC6H18N3OP 179.20 1.027

7.2
233 1.4588
phosphoramide (HMPA)

30.6

5.5

Chemical Shift
H
C
(ppm) (ppm)
2.4
2.6

36.6

Hexane

C6H14

86.18

0.6594

0.294

95.4

68.8

1.3749

1.89

Methanesulfonic acid

CH4O3S

96.11

1.48

10.52

18

168

1.430

0.08
2.8

39.6

Methanol

CH4O

32.04

0.791

0.544

97.7

64.7

1.3284

32.6

1.70

3.31

49.0

87.12 1.005
2.011
3.1
128.9 1.4548
Morpholine
C4H9NO

7.4

1.58

2.6
3.9

46.8
68.9

3.46

4.33

62.8

Nitromethane

CH3NO2

61.04

1.137

0.61

28.7

100.9

1.3817

35.9

Pentane

C5H12

72.15

0.626

0.224

129.7

36.1

1.3575

1.84

60.10 0.786
2.1
87.9
82.4 1.3772
2-Propanol
C3H8O

19

1.66

1.2
3.4

25.3
64.0

79.10 0.983
0.95
41.8
115.4 1.510
Pyridine
C5H5N

12.4

2.3

7.21
7.57
8.72

123.5
135.5
149.5
121-151

C9H7N

0.04

129.16

1.098

14.9

237.7

1.6293

9.0

2.2

7-8.8

167.85

1.60

1.58

43.5

146.2

1.486

8.2

1.3

6.0

74.0

165.83

1.622

0.89

22.2

121.1

1.504

2.3

120.4

72.11 0.889
0.46 108.6
66.0 1.407
Tetrahydrofuran
C4H8O

7.5

1.68

1.72
3.57

25.26
67.2

92.14 0.867
0.56
95.0
110.7 1.4969
Toluene
C7H8

2.38

0.36

2.09
7.01
7.09

21.3
138.5

131.39 1.465
0.545
84.7
87.1 1.4767
Trichloroethylene
C2HCl3

3.4

0.81
6.4

116.7
124.0

Quinoline

1,1,2,2-Tetrachloroethane C2H2Cl4
C2Cl4

Tetrachloroethylene

1.401

2.42

114.02 1.53
1.14
15.4
72.5 1.285
Trifluoroacetic acid
C2HF3O2

C6H15N

42.1

100.04 1.384
1.76
44
74 1.291
2,2,2-Trifluoroethanol
C2H3F3O

8.55

Triethylamine

H 2O

101.19

0.9982

0.363

0.8909

114.7

0.0

89.2

100.0

1.0, 2.5

13, 51

2.26

0.87

115.7
163.8

2.52

62
126.3

3.9
5.0

1.3329

80.1

1.85

4.72

106.17 0.88
0.76
25.2
144.5 1.505
o-Xylene
C8H10

2.57

0.5

2.4
6.9

Water

18.02

0.728

18
125-137

Data were revised 2006 from a variety of sources; density and refractive index are at 20C, other parameters mainly at 25C; exceptions occur when the
solvent is not liquid at these temperatures; MP and BP are means or best values from the NIST Chem WebBook.

Electronegativities according to Pauling

Main group elements

d-block elements

H
2.20

Sc
1.3

Ti
1.5

V
1.6

Cr
1.6

Mn
1.5

Fe
1.8

Co
1.8

Ni
1.8

Cu
1.9

Zn
1.6

Li
0.98

Be
1.57

B
2.04

C
2.55

N
3.04

O
3.44

F
3.98

Y
1.2

Zr
1.4

Nb
1.6

Mo
1.8

Tc
1.9

Ru
2.2

Rh
2.2

Pd
2.2

Ag
1.9

Cd
1.7

Na
0.93

Mg
1.31

Al
1.61

Si
1.90

P
2.19

S
2.58

Cl
3.16

La
1.1

Hf
1.3

Ta
1.5

W
1.7

Re
1.9

Os
2.2

Ir
2.2

Pt
2.2

Au
2.4

Hg
1.9

K
0.82

Ca
1.10

Ga
2.01

Ge
2.01

As
2.18

Se
2.55

Br
2.96

f-block elements

Rb
0.82

Sr
0.95

In
1.78

Sn
1.96

Sb
2.05

Tr
2.1

I
2.66

All 1.1-1.3

Cs
0.7

Ba
0.9

Tl
1.8

Pb
1.8

Bi
1.9

Po
2.0

At
2.2

85

Physical Tables
Fundamental Physical Constants (CODATA 2010) a
Quantity
Speed of Light (vacuum)
Permeability of vacuum
Permittivity of vacuum
Planck Constant
Elementary Charge (au)
Electron Rest Mass (au)
Proton Rest Mass
Proton/Electron Mass Ratio
Neutron Rest Mass
Deuteron Rest Mass
Atomic Mass Unit (12C/12)
Avogadros Number
Boltzmann Constant
Faraday Constant
Gas Constant
Molar Volume of ideal gas b
Standard Atmosphere
Fine Structure Constant
Inverse Fine-Structure Constant
Bohr Radius (au)
Hartree Energy (au)
Rydberg Constant
Compton Wavelength (Electron)
Bohr Magneton (, e)
Electron Magnetic Moment
Electron Magnetogyric Ratio
Free Electron Land g factor
Nuclear Magneton (N)
Proton Magnetic Moment (free)
(shielded, H2O sphere, 25C)
Proton Magnetogyric Ratio (free)
(shielded, H2O sphere, 25C)
Proton MR freq. in H2O
Electron/Proton Magn. Mom. Ratio
Deuteron Magnetic Moment
Gravitation Constant (Newtonian)
Standard Acceleration (Earth gravity)
= 3.141 592 653 59
a
b

Symbol
c, co
0
0 = 1/(0 c02)
h
= h / 2 (au)
e
me
mp
mp / me
mn
md
mu = 1 u = 1 Da
NA
k
F
R
Vm = RT/p
atm
= 0e2c0 / 2h
1/
a0 = 402 / me e2
Eh = 2 / me a02
R = Eh / 2hc0
C = h / me c0
B = e / 2me
e
e = 2 e /
e / 2
ge = 2e / B
N = (me / mp) B
p
p
p
p
p / 2
e / p
d
G
gn
e = 2.7180281 828 46

SI Value
2.997 924 58 108 m s1 (defined)
4 107 H m1 or N A2 (defined)
8.854 187 817 .... 1012 F m1 (defined)
6.626 069 57 (29) 1034 J s
1.0544 571 726 (47) 1034 J s
1.602 176 565 (35) 1019 C
9.109 382 91 (40) 1031 kg
1.672 621 777 (74) 1027 kg
1836.152 672 45 (75)
1.674 927 351 (74) 1027 kg
3.343 583 48 (15) 1027 kg
1.660 538 921 (73) 1027 kg
6.022 141 29 (27) 1023 mol1
1.380 6488 (13) 1023 J K1
9.648 533 65 (21) 104 C mol1
8.314 4621 (75) J mol1 K1
22.413 968 (20) 103 m3 mol1
101.325 kPa (defined)
7.297 352 5698 (24) 103
137.035 999 074 (44)
0.529 177 210 92 (17) 1010 m
4.359 744 34 (19) 1018 J
10.973 731 568 539 (55) 107 m1
2.426 310 2389 (16) 1012 m
927.400 968 (20) 1024 J T1
928.476 430 (21) 1026 J T1
1.760 859 708 (39) 1011 s1 T1
28.024 952 66 (62) GHz T1
2.002 319 304 361 53 (53)
5.050 783 53 (11) 1027 J T1
1.410 606 743 (33) 1026 J T1
1.410 570 499 (35) 1026 J T1
2.675 222 005 (63) 108 s1 T1
2.675 153 268 (66) 108 s1 T1
42.576 3866 (10) MHz T1
658.210 6848 (54)
0.433 073 489 (10) 1026 J T1
6.673 84 (80) 1011 m3 kg1 s2
9.806 65 m s2 (defined)
ln 10 = 2.302 585 092 99

au = atomic units; uncertainty of last digits shown in ( ); source: http://physics.nist.gov/constants

at STP of 273.15 K and 101.325 kPa = 1 atm.
86

Physical Tables
SI Unit System (Systme International) adapted from NIST Publication 330 (2001)
Fundamental SI Base Units
length (l, )
mass (m)
time (t)
electric current (I)
thermodynamic temperature (T)
amount of substance (n)
luminous intensity (Iv)
SI-derived Quantities
area (A)
volume (V)
speed, velocity (v)
acceleration (a)
momentum (p = mv)
moment or inertia (I, J)
mass density ()
specific volume (v)
molar mass (M)
molar volume (Vm)
concentration (c)
molal concentration (m)
kinematic viscosity ()
diffusion coefficient (D)
electric current density (J)
magnetic field strength (H)
magnetization (M = B/0 H)
magnetic dipole moment (m, )

wave number ( )
luminance (Lv)
refractive index (n)

Unit Name
meter
kilogram
second
ampere
kelvin
mole
candela
Unit Name
square meter
cubic meter
meter per second
meter per second squared
kilogram meter per second
kilogram square meter
kilogram per cubic meter
cubic meter per kilogram
kg per mole
cubic meter per mole
mole per cubic meter
mole per kilogram

Symbol
m
kg
s
A
K
mol
cd
Symbol
m2
m3
m/s
m/s2
kg m/s
kg m2
kg/m3
m3/kg
kg/mol
m3/mol
mol/m3
mol/kg

square meter per second

ampere per square meter

m2/s
A/m2

ampere per meter

ampere square meter
reciprocal meter
candela per square meter
(dimensionless)

A/m
A m2
m1
cd/m2

Special SI-derived Quantities

Unit Name
Symbol
plane angle ( = s/r)
radian
rad

solid angle (= A/r2)
steradian
sr
hertz
Hz
frequency ( , f)
force (F = ma)
newton
N
pressure, stress (p, P = F/A)
,
pascal
Pa
energy, work, heat (E, W)
joule
J
power, radiant flux (P)
watt
W
electric charge, quantity (Q), flux ()
coulomb
C
electric potential (V, ),
pot. difference (U), emf (E)
volt
V
capacitance (C)
farad
F
electric resistance (R), impedance (Z)
ohm

electric conductance (G = 1/R)

siemens
S
magnetic flux ()
weber
Wb
magnetic flux density, induction (B)
tesla
T
inductance (L)
henry
H
Celsius temperature (, t)
degree Celsius C

SI Prefix
yocto
zepto
atto
femto
pico
nano
micro
milli
centi
deci
deka
hecto
kilo
mega
giga
tera
peta
exa
zetta
yotta

Symbol Factor
y
1024
z
1021
a
1018
f
1015
p
1012
n
109

106
m
103
c
102
d
101
da
101
h
102
k
103
M
106
G
109
T
1012
P
1015
E
1018
Z
1021
Y
1024

SI-derived and Base Units

m m1 = 1 [2 rad = 360],

1 rad = 57.2957795
m2 m2 = 1 [4 sr = sphere]
s1
m kg s2
N/m2 = m1 kg s2
N m = m2 kg s2
J/s = m2 kg s3
sA
W/A or J/C = m2 kg s3 A1
C/V = m2 kg1 s4 A2
V/A = m2 kg s3 A2
A/V or 1 = m2 kg1 s3 A2
V s = m2 kg s2 A1
Wb/m2 = V s m2 = kg s2 A1
Wb/A or V s A1 = m2 kg s2 A2
C = K 273.15
87

Physical Tables
Special SI-derived Quantities
luminous flux (F)
illuminance (Ev)
activity, radioactive decay (A)
absorbed dose, specific energy
dose equivalent (personal, organ)
catalytic activity

Unit Name
lumen
lux
becquerel
gray
sievert
katal

Symbol
lm
lx
Bq
Gy
Sv
kat

SI-derived and Base Units

cd sr = m2 m2 cd
lm/m2 = m2 m4 cd = m2 cd
s1
J/kg = m2 s2
J/kg = m2 s2
s1 mol

Other SI-derived Quantities

Unit Name
SI Symbol
radian per second
rad/s
angular velocity ()
angular acceleration
radian per second squared rad/s2
moment of force (M),
torque (T = r F)
newton meter
Nm
dynamic viscosity (, )
pascal second
Pa s
surface tension (, )
newton per meter
N/m
specific energy
joule per kilogram
J/kg
molar energy
joule per mole
J/mol
energy density
joule per cubic meter
J/m3
heat flux density (I)
watt per square meter
W/m2
thermal conductivity (, k)
watt per meter kelvin
W/(m K)
heat capacity (Cv , Cp), entropy (S)
joule per kelvin
J/K
specific heat capacity (c) or entropy
joule per kilogram kelvin
J/(kg K)
molar entropy, molar heat capacity (Cm) joule per mole kelvin
J/(mol K)

electric field strength (E)
volt per meter
V/m
electric field gradient (qab)
volt per square meter
V/m2
electric charge density ()
coulomb per cubic meter
C/m3
electric flux density (D)
coulomb per square meter C/m2
coulomb per square meter C/m2
electric polarization (P = D 0E)
coulomb meter
Cm
electric dipole moment ()
C2 m2 J1
electric polarizability ()
electric quadrupole moment (eQ)
coulomb square meter
C m2
ohm meter
m
electric resistivity ( = E / j)
electric conductivity ( = 1 / )
siemens per meter
S/m
molar conductivity ()
siemens square meter
per mole
S m2/mol
permittivity ()
farad per meter
F/m
permeability ( = B/H)
henry per meter
H/m
exposure (radiation), ion dose
absorbed dose rate
rf specific absorption rate (SAR)
radiant intensity (I)
radiance (L)
irradiance (E)
luminous energy (Qv)
catalytic activity concentration

88

coulomb per kilogram

gray per second
watt per kg
watt per steradian
watt per square meter
steradian
watt per square meter
lumen second
katal per cubic meter

SI Base Units
s1 [1 Hz = 2 rad s1]
s2
m2 kg s2
N s/m2 = m1 kg s1
kg s2
m2 s2
m2 kg s2 mol1
m1 kg s2
kg s3
m kg s3 K1
m2 kg s2 K1
m2 s2 K1
m2 kg s2 K1 mol1
m kg s3 A1
kg s3 A1
m3 s A
m2 s A
m2 s A
msA
F m2 = kg1 s4 A2
m2 s A
m3 kg s3 A2
m3 kg1 s3 A2
kg1 s3 A2 mol1
m3 kg1 s4 A2
m kg s2 A2

C/kg
Gy/s
W/kg
W/sr

kg1 s A
m2 s3
m2 s3
m2 kg s3

W/(m2 sr)
W/m2
lm s
kat/m3

kg s3
kg s3
s cd sr
m3 s1 mol

Physical Tables
Accepted non-SI units
length

area

volume
concentration
time

angular measure

mass
velocity
energy
pressure
nat. log. intensity scale
base-10 log. intensity scale
CGS Units
erg
gal
maxwell
phot
stilb

Symbol
erg
Gal
Mx
ph
sb

non-SI Units
acceleration
bohr (au)
calorie (intern.)
centipoise
dalton
entropy unit
footcandle
horsepower
lambert
mho
miles/h
point (1/72 in)
quad (1015 Btu)
rem
svedberg
ton (register)

X unit

Symbol
gn
a0, b
calIT
cP
Da, u
e.u.

Unit Name
astronomical unit
nautical mile
ngstrm
are
hectare
barn
liter
moles per liter (molar, M)
minute
hour
day
degree
minute
second
atomic mass unit
metric ton
knot = 1 naut. mile/h
electronvolt
bar
neper
bel, decibel
SI Value
1 g cm2 s2 = 107 J
1 cm/s2 = 102 m/s2
108 Wb
104 lx
1 cd/cm2 = 104 cd/m2

Symbol
ua, AU
nmi, NM

a
ha
b
L (l)
mol/L
min
h
d

'
''
u
t
kn
eV
bar
Np
B, dB

Value in SI units
1 ua = 1.495 978 70 (30) 1011 m
1 nautical mile = 1852 m
1 = 1010 m = 0.1 nm
1 a = 1 dam2 = 102 m2
1 ha = 1hm2 = 104 m2
1 b = 100 fm2 = 1028 m2
1 L = 1 dm3 = 103 m3
1 M = 1 mol/dm3
1 min = 60 s
1 h = 60 min = 3600 s
1 d = 24 h = 86 400 s
1 = (/180) rad = 60'
1' = (1/60) = (/10800) rad
1'' = (1/60)' = (/648000) rad
1 u = 1.660 538 86 (28) 1027 kg
1 t = 1000 kg
1 nmi/h = 0.514444444 m/s
1 eV = 1.602 176 53 (14) 1019 J
1 bar = 105 Pa = 1000 hPa
1 Np = 1 (= 8.6858896 dB)
1 dB = (1n 10)/20 Np

CGS Units
dyne
gauss
oersted
poise
stokes

SI Value
non-SI Units
9.80665 m s2
atmosphere
5.29177 1011 m
calorie (therm.)
4.1868 J
carat (metric)
1 mPa s
curie
debye
1.66053873 1027 kg
fermi
4.184 J K1 mol1
10.76391 lx
gamma
hp
745.6999 W
jansky
104/ = 3.183099 cd/m2
light year
1 siemens
miles/gal. (US)
mph
0.44704 m/s
parsec
pt
0.3527778 mm
pound/in2
1.055056 1018 J
rad
roentgen
rem
1 cSv = 102 Sv
ton (TNT)
S, Sv
1013 s
torr (mm hg)
2.831685 m3

year
ca. 1.002 104 nm

(Gregorian)

Symbol
dyn
G
Oe
P
St

SI Value
1 g cm s2 = 105 N
104 T = 0.1 mT
(103/4) A/m
1 dyn s /cm2 = 101 Pa s
1 cm2/s = 104 m2 s1

Symbol
atm
calth
kt
Ci
D
f, fm

Jy
l.y.
mpg
pc
psi
rad
R

Torr

a

SI Value
101325 Pa
4.184 J
200 mg
3.7 1010 Bq
3.33564 1030 C m
1 fm = 1015 m
1 nT = 109 T
1 Jy = 1026 W m2 Hz1
9.46073047258 1015 m
235.215/mpg = L/100 km
3.085677581 1016 m
6.894757 kPa
1 cGy = 102 Gy
1 R = 2.58 104 C/kg
4.184 GJ
1/760 atm =
133.322 3684 Pa
365.2425 d
31 556 952 s
89

Physical Tables
SI Values of US and Imperial Measures
Linear Measures (1 m = 102 cm = 103 mm)
Name
Symbol
mil; thou
mil
point (font sizes)
pt
pica
inch (international)
in
inch (US survey)
in
hand
link (US survey)
li, lnk
foot (int.)
ft
foot (US survey)
ft
yard (int.)
yd
yard (US survey)
yd
fathom (US survey)
fm
rod (US survey)
rd
chain (US survey)
ch
furlong (US survey)
fur
cable (US survey)
mile (int.)
mi
statute mile (US survey)
mi
nautical mile (int.)
nmi
sea mile (US survey)
league
lea

Equivalents
0.001 in
1/72 in
12 pt
defined
defined: 39.3700 in = 1 m
4 in
33/50 ft
12 in (int)
defined: 1 ft = 12/39.37 m
3 ft; 36 in (int)
3 ft; 36 in
6 ft
25 li; 5.5 yd; 16.5 ft
4 rd; 100 li; 22 yd; 66 ft
10 ch; 40 rd; 220 yd; 660 ft
120 fm; 720 ft
1760 yd; 5280 ft (int)
25 rd; 80 ch; 5280 ft; 8000 li
defined
6080.20 ft
3 nautical miles

Exact SI Value (m)

2.54 E-05
3.527778 E-04
4.233333 E-03
0.0254
0.0254000508001016
0.1016
0.201168402336805
0.3048
0.304800609601219
0.9144
0.914401828803658
1.82880365760732
5.02921005842012
20.1168402336805
201.168402336805
219.456438912878
1609.344
1609.347219
1852
1853.24866649733
5556

Area Measures (1 m2 = 104 cm2 = 106 mm2)

Name
Symbol
Equivalents
square inch (int.)
sq in, in2
square foot (int.)
sq ft, ft2
144 in2
square yard (int.)
sq yd, yd2
9 ft2; 1296 in2
square rod (US survey)
sq rd, rd2
30.25 yd2; 272.25 ft2
acre (international)
4840 yd2; 43560 ft2; 0.40468564 ha
acre (US survey)
10 ch2; 160 rd2; 4840 yd2; 43560 ft2
square mile (int.)
sq mi, mi2
3097600 yd2
square mile (US survey)
sq mi, mi2
640 acre

Exact SI Value (m2)

6.4516 E-04
0.09290304
0.83612736
25.2929538117141
4046.8564224
4046.87260987425
2.589988110336 E+06
2.58999847031952 E+06

Volume Measures (1 L = 1 dm3 = 103 m3; 1 mL = 1 cm3 = 106 m3; 1 l = 1 mm3 = 109 m3)
Name
Symbol
Equivalents
cubic inch (int.)
cu in, in3
0.554 fl oz
cubic foot (int.)
cu ft, ft3
1728 in3
cubic yard (int.)
cu yd, yd3
27 ft3; 46656 in3
displacement ton
defined as 35 ft3
register ton
defined as 100 ft3
cubic mile (int.)
cu mi, mi3
5.451776 E9 yd3
Imperial dry and fluid measures (UK, Commonwealth)
minim
min
1/480 fl oz
drop
gtt
1/288 fl oz; 5/3 min
dash
1/384 gi; 1/16 tsp
pinch
2 dash; 1/192 gi; 1/8 tsp
scruple
fl s
1/24 fl oz; 20 min
drachm
fl dr
1/8 fl oz; 60 min
teaspoon (Canada)
tsp
1/6 fl oz; 80 min
teaspoon
tsp
1/24 gi; 5/3 fl dr; 100 min
tablespoon (Canada)
tbsp
1/2 fl oz; 3 tsp; 240 min;
tablespoon
tbsp
1/8 gi; 5/8 fl oz; 3 tsp; 5 fl dr; 300 min
ounce (Imp)
fl oz (Imp)
8 fl dr; 480 min
gill
gi (Imp)
5 fl oz
cup (Canada)
c (CA)
8 fl oz

90

Exact SI Value (L, dm3)

0.016387064
28.316846592
764.554857984
991.08963072
2831.6846592
4.168181825 E+12
5.919388021 E-05
9.865646701 E-05
3.699617513 E-04
7.399235026 E-04
1.183877604 E-03
3.551633000 E-03
4.735510417 E-03
5.919388021 E-03
1.420653125 E-02
1.775816406 E-02
0.0284130625
0.1420653125
0.2273045

Physical Tables
Imperial dry and fluid measures (UK, Commonwealth)
Name
Symbol
Equivalents
pint
pt (Imp)
4 gill; 20 fl oz
quart
qt (Imp)
2 pt; 40 fl oz
gallon (Imperial)
gal (Imp)
defined as 160 oz av water at 62 F;

4 qt; 8 pt; 32 gi; 160 fl oz
peck
pk
2 gal
bucket
bkt
4 gal
bushel
bu
8 gal
barrel
bl
36 gal
US fluid measures
minim
min
1/480 fl oz
drop
gtt
1/360 fl oz; 4/3 min
dash
1/96 fl oz; 1/16 tsp
pinch
2 dash; 1/48 fl oz; 1/8 tsp
dram
fl dr
1/8 fl oz; 60 min
teaspoon
tsp
1/6 fl oz
tablespoon
tbsp
1/2 fl oz; 4 fl dr; 0.5 fl oz
ounce (US)
fl oz (US)
1/128 gal; 8 fl dr; 480 min
jigger
1.5 fl oz; 12 fl dr
gill
gi (US)
4 fl oz
cup
c (US)
8 fl oz
pint
pt (US)
2 c; 16 fl oz
quart
qt (US)
2 pt; 32 fl oz
gallon (US)
gal (US)
defined as 231 in3; 4 qt; 128 fl oz
barrel
fl bl (US)
defined as 31.5 gal
barrel (oil)
bbl
defined as 42 gal (US)
US dry measures
pint
pt
1/64 bu
quart
qt
1/32 bu; 2 pt
board-foot
fbm
defined as 144 in3
gal
gal
1/8 bu; 4 qt
peck
pk
1/4 bu; 8 qt
bushel (dry level)
bu (US lvl)
defined as 2150.42 in3; 4 pk; 32 qt;
barrel
bl
105 qt
seam
8 bu
cord
cd
128 ft3

SI Value (L, dm3)

0.56826125
1.1365225
4.54609
9.09218
18.18436
36.36872
163.65924
6.161151992 E-05
8.214869323 E-05
3.080575996 E-04
6.161151992 E-04
3.696691195 E-03
4.928921594 E-03
1.478676478 E-02
0.0295735295625
0.044360294
0.118294118
0.236588
0.473176473
0.946353
3.785411784
119.240471196
158.987294928
0.5506104713575
1.101220942715
2.359737216
4.40488377086
8.80976754172
35.23907016688
115.628198985075
281.91256133504
3624.556363776

Mass (1 kg = 103 g = 106 mg)

Name

Symbol
Equivalents
av
grain
gr
1/7000 lb
dram
dr av
1/256 lb; 7000/256 gr
ounce
oz av
1/16 lb; 16 dr
pound
lb av
defined
stone (UK)
14 lb
quarter (UK)
2 stone; 28 lb
hundredweight (short, US)
net cwt
100 lb
hundredweight (long, UK)
gross cwt
8 stone; 112 lb
short ton (US)
ton
20 cwt; 2000 lb
long ton (UK)
ton
20 cwt (UK); 2240 lb
troy or apothecary
t, ap
grain
gr
same mass as in avoirdupois
scruple
s ap
1/24 oz t; 20 gr
pennyweight
dwt, pwt
1/20 oz t; 24 gr
dram
dr t
1/8 oz t; 60 gr
ounce
oz t
1/12 lb t; 20 dwt; 8 dr t; 480 gr
pound
lb t
12 oz t; 96 dr t; 5760 gr

Exact SI Value (kg)

avoirdupois

6.479891 E-05
1.7718451953125 E-03
2.8349523125 E-02
0.45359237
6.35029318
12.70058636
45.359237
50.80234544
907.18474
1016.0469088
6.479891 E-05
1.2959782 E-03
1.55517384 E-03
3.8879346 E-03
3.11034768 E-02
0.3732417216

91

Conversion Factors for Important Physical Units

Energy Equivalents
Joule
Hertz
cm1
Kelvin
Joule
1
1.5091905 E+33
5.03411762 E+22
7.242964 E+22
Hertz
6.62606876 E34
1
3.335640952 E11
4.7992374 E11
1.98644544 E23
2.99792458 E+10
1
1.4387752
cm1
Kelvin
1.3806503 E23
2.0836644 E+10
0.6950356
1
eV
1.602176462 E19
2.417989491 E+14
8.06554477 E+03
1.1604506 E+04
based on the Fundamental constants with E = mc2 = hc/ = h = kT and 1 eV = (e/C) J

eV
6.24150974 E+18
4.13566727 E15
1.239841857 E04
8.6173432 E05
1

Force Units: Si unit = Newton (N), cgs unit = dyne, Weight = massgn
N
p
kp
dyne

N
1
0.00980665
9.80665
1.0 E05

p (pond)
101.9716
1
1000
1.019716 E03

kp
0.1019716
1.00 E03
1
1.019716 E06

dyne
1.0 E+05
980.665
980665
1

Energy and Work Units: SI unit = Joule (J), cgs unit: 1 erg = 10-7 Joule
J
kp m
kWh
kcal
BTU
eV

J=Nm
1
9.80665
3.600 E+06
4184
1055.06
1.602176 E19

kp m
0.101972
1
3.670978 E+05
426.6493
1.075862 E+02
1.633765 E20

kWh
2.777778 E07
2.724069 E06
1
1.162222 E03
2.930722 E01
4.450489 E26

kcal
2.390057 E04
2.343846 E03
860.4207
1
2.521654 E01
3.829293 E23

BTU
9.478134 E04
9.294874 E03
3412.128
3.965651
1
1.518564 E22

eV
6.241512 E+18
6.120832 E+19
2.246944 E+25
2.611448 E+22
6.585169 E+21
1

kpm/s
0.1019716
101.9716
1
76.04024
0.4266493
0.1185137

PS
1.341022 E03
1.341022
1.315093 E02
1
5.610835 E03
1.558565 E03

cal/s
0.2390057
239.0057
2.343846
178.2266
1
0.2777778

kcal/h
0.8604207
860.4207
8.437844
641.6157
3.6
1

atm
9.86923 E06
9.67841 E05
1
0.9869233
1.315789 E03
0.9678411

bar
1.0 E05
9.80665 E05
1.01325
1
1.333224 E03
9.800665 E01

Torr = mmHg
7.500617 E03
7.355592 E02
760
750.0617
1
735.5592

at = kp/cm2
1.019716 E05
1.0 E04
1.033227
1.019716
1.359510 E03
1

h
2.777778 E04
1.666667 E02
1
24
168
8765.82

d
1.157407 E05
6.944444 E04
4.166667 E02
1
7
365.2425

week
1.653439 E06
9.920635 E05
5.952381 E03
1.428571 E01
1
52.1775

year
3.168874 E08
1.901324 E06
1.140795 E04
2.737907 E03
1.916535 E02
1

Power Units: SI unit = Watt (W)

W
kW
kpm/s
PS
cal/s
kcal/h

W = J s1
1
1.0 E+03
9.80665
745.7
4.184
1.162222

kW
1.0 E03
1
9.80665 E03
0.7457
4.184 E03
1.162222 E03

Pressure Units: SI unit = Pascal

Pa = N/m2
kp/m2
atm
bar
Torr
at = kp/cm2

Pa = N/m2
1
9.80665
1.01325 E+05
1.0 E+05
133.3224
9.80665 E+04

kp/m2
0.1019716
1
1.033227 E+04
1.019716 E+04
13.59510
1.0 E+04

Time Units: SI unit = second

s
min
h
d
week
year

s
1
60
3600
86400
604800
31556952

min
1.666667 E02
1
60
1440
10080
525949.2

Temperature Conversion: SI unit = Kelvin

K
C
F
R

92

Kelvin (K)
1
TK = TC + 273.15
TK = (5/9)(TF + 459.67)
TK = (9/5)TR

Centigrade (C)
TC = TK 273.15
1
TC = (5/9)(TF 32)
TC = (5/9)TR 273.15

Fahrenheit (F)
TF = (9/5)TK 459.67
TF = (9/5)TC + 32
1
TF = TR 459.67

Rankine (R)
TR = (9/5)TK
TR = (9/5)(TC + 273.15)
TR = TF + 459.67
1

Physical Tables
Colour, Wave Length, Frequency, Wave Number and Energy of Light
[nm]

Infrared
Red
Orange
Yellow
Green
Blue
Violet
Near Ultraviolet
Far Ultraviolet

[Hz]

1000
0700
0620
0580
0530
0470
0420
0300
0200

Colour

[cm-1]

3.00 10
4.28 1014
4.84 1014
5.17 1014
5.66 1014
6.38 1014
7.14 1014
1.00 1015
1.50 1015

E [eV]
4

E [kJ mol-1]

1.24
1.77
2.00
2.14
2.34
2.64
2.95
4.15
6.20

1.00 10
1.43 104
1.61 104
1.72 104
1.89 104
2.13 104
2.38 104
3.33 104
5.00 104

14

120
171
193
206
226
254
285
400
598

Density of Water (H2O)

t [C]

[kg/dm3]

t [C]

[kg/dm3]

t [C]

[kg/dm3]

0
1
2
3
4
5
6
7
8
9
10

0.999841
0.999900
0.999941
0.999965
0.999973
0.999965
0.999941
0.999902
0.999849
0.999782
0.999701

11
12
13
14
15
16
17
18
19
20
21

0.999606
0.999498
0.999377
0.999244
0.999099
0.998943
0.998775
0.998596
0.998406
0.998205
0.997994

22
23
24
25
26
27
28
29
30

0.997772
0.997540
0.997299
0.997047
0.996785
0.996515
0.996235
0.995946
0.995649

Viscosity of Water, in mPa s (cP)

t [C]

t [C]

t [C]

t [C]

0
5
10
15

1.7865
1.5138
1.3037
1.1369

20
25
30
40

1.0019
0.8909
0.7982
0.6540

50
60
70
80

0.5477
0.4674
0.4048
0.3554

090
100
125
150

0.3155
0.2829
0.2200
0.1830

93

Physical Tables
Viscosities of Various Liquids, in mPa s (cP)
Liquid

0C

10C

20C

30C

40C

50C

60C

70C

100C

0.397

1.556
0.436
0.099
1.348
0.704
0.294
1.767
0.581
0.508

1.681
0.814
0.710

0.278
56
0.771

Acetic acid
Acetone
Aniline
Benzene
Bromobenzene
Carbon disulfide
Carbon dioxide (liq.)
Carbon tetrachloride
Chloroform
Diethyl ether
Ethanol
Ethyl acetate
Ethyl formate
Formic acid
Mercury
Methanol
n-Octane
Oil, castor
Oil, olive
n-Pentane
Sulfuric acid
Toluene

0.358
6.530
0.757
1.325
0.404
0.085
1.135
0.631
0.267
1.447
0.510
0.453
2.241
1.661
0.688
0.618
2420
138
0.254
49
0.668

1.219
0.324
4.390
0.647
1.148
0.375
0.071
0.972
0.569
0.242
1.197
0.454
0.408
1.779
1.552
0.594
0.545
986
84
0.234
27
0.585

1.037
0.295
3.180
0.560
1.007
0.351
0.053
0.845
0.518
0.219
1.000
0.406
0.368
1.456
1.499
0.518
0.485
451
52
0.215
20
0.519

0.902
0.272
2.400
0.491
0.889
0.329

0.744
0.473
0.199
0.830
0.366
0.335
1.215
1.450
0.456
0.436
231
36
0.198
14.5
0.464

0.794
0.251
1.910
0.435
0.792

0.660
0.434
0.183
0.700
0.332
0.307
1.033
1.407
0.402
0.494
125
24.5
0.184
11.0
0.418

0.703

1.560
0.389
0.718

0.591
0.399
0.168
0.594
0.304

0.889
1.367
0.356
0.358
74
17
0.172
8.2
0.379

0.629

1.290
0.350
0.654

0.533

0.154
0.502
0.278

0.778
1.327

0.326
43
12.4
0.161
6.2
0.345

0.464

0.760

0.514

0.400

0.119

0.547
1.232

0.255
16.9

0.130

0.268

Self-Diffusion Coefficients D of Various Liquids at 25C

Liquid
Water (H2O)
Water (D2O)
Methanol (CH3OH)
Methanol (CH3OD)
Methanol (CD3OH)
Methanol (CD3OD)
Ethanol
t-Butanol-d1
Formamide
N,N -Dimethylformamide
N,N -Dimethylacetamide
Dimethyl sulfoxide
Dioxane
Acetone

D [10-9m2s-1]
2.299
1.872
2.415
2.301
2.211
2.111
1.081
0.281
0.551
1.631
1.351
0.731
1.091
4.571

Liquid
Acetonitrile
Pyridine
Nitromethane
Tetrahydrofuran
Benzene
Fluorobenzene
Hexafluorobenzene
Toluene
Carbon disulfide
Carbon Tetrachloride
Chloroform
Acetic acid
Formic acid
Cyclohexane

D [10-9m2s-1]
4.37
1.54
2.39
2.84
2.21
2.39
1.46
2.27
4.32
1.30
2.35
1.08
1.08
1.42

D [10-9m2s-1]
3.091
0.551
5.721
4.261
3.121
2.355
1.771
1.371
1.076
0.811
0.701
0.521
0.291
0.141

Liquid
Cyclopentane
Cyclooctane
n -Pentane
n -Hexane
n -Heptane
n -Octane
n -Nonane
N -Decane
n -Undecane
n -Dodecane
n -Tridecane
n -Tetradecane
Pentan-1-ol
Octan-1-ol

Table by courtesy of Dr. M. Holz (Institute of Phys. Chem., University of Karlsruhe, FRG) and Prof. A Sacco (Dept. Chem., University of Bari, Italy).

Temperature Dependence of the Self-Diffusion Coefficient D of Water (H2O)

t [C]
-5
0
2.5
5
10
15

D [10-9m2s-1]
0.913
1.099
1.199
1.303
1.525
1.765

t [C]
20
25
30
35
40
45

D [10-9m2s-1]
2.023
2.299
2.594
2.907
3.238
3.588

t [C]
50
55
60
65
70
75

Table by courtesy of Dr. M. Holz, Institute of Phys. Chem., University of Karlsruhe, FRG.

94

D [10-9m2s-1]
3.956
4.344
4.748
5.172
5.615
6.078

t [C]
80
85
90
95
100

D [10-9m2s-1]
6.557
7.056
7.574
8.111
8.667

International Dialing Codes / World Time Zones

Time Zones are listed as increment in hour:min relative to UTC / GMT for
ST = standard time; DST = Daylight Savings (Summer) Time (where used).
Provences or Cities are listed for countries with more than one time zone.
NB: DST runs approximately from March to October in the northern hemisphere and October to March
in the southern hemisphere; exact period depends on country and may change from year to year.
(data adapted by W.E. Hull from www.happyzebra.com and www.worldtimezone.com)
Country (Code) - Provinces / Cities
Afghanistan (+93)
Albania (+355)
Algeria (+213)
Angola (+244)
Argentina (+54) DST only in Buenos Aires and some
provinces in the northeast
Armenia (+374)
Australia (+61) - W. Austr. (Perth)
Australia (+61) - N. Terr. (Darwin),
Australia (+61) - Queensland (Brisbane)
Australia (+61) - Cap. Terr. (Canberra), N.S.W. (Sydney),
Victoria (Melbourne), S. Austr. (Adelaide), Tasmania (Hobart)
Austria (+43)
Azerbaijan (+994)
Bahamas (+1)
Bahrain (+973)
Bangladesh (+880)
Barbados (+1)
Belarus (+375)
Belgium (+32)
Belize (+501)
Benin (+229)
Bermuda (UK)
Bhutan (+975)
Bolivia (+591)
Bosnia-Herzegovina (+387)
Botswana (+267)
Brazil (+55) / Rio Branco
Brazil (+55) / Manaus
Brazil (+55) / Salvador, Recife
Brazil (+55) / Brasilia, Rio de Janeiro, Porto Alegre, Sao Paulo
Brazil (+55) / Fernando de Noronha
Brunei (+673)
Bulgaria (+359)
Burkina Faso (+226)
Burundi (+257)
Cambodia (+855)
Cameroon (+237)
Canada (+1) - Newfoundland & Labrador
Canada (+1) - Pr. Edward Island, Nova Scotia,
New Brunswick
Canada (+1) - Ontario (Toronto, Ottawa),
Quebec (Montreal, Quebec)
Canada (+1) - Manitoba (Winnipeg)
Canada (+1) - Alberta (Edmonton, Calgary), NW Territories
Canada (+1) - Saskatchewan
Canada (+1) - British Columbia (Vancouver), Yukon Terr.
Canary Islands (Spain)
Central African Republic (+236)
Chad (+235)
Chile (+56)
China (+86)
Colombia (+57)
Congo, Repub. (+242) / Kinshasa

ST
+4:30
+1
+1
+1

DST
+2

+4
+8
+9:30
+10

+5

+10

+11

+1
+4
5
+3
+6
4
+2
+1
6
+1
4
+6
4
+1
+2
5
4
3
3
2
+8
+2
0
+2
+7
+1
3:30

+2
+5
4

2:30

6
7
7
8
0
+1
+1
4
+8
5
+1

5
6

+7
+3
+2

+2

+3

7
+1

Country (Code) - Provinces / Cities

Congo, Dem. Repub. (+243) / Lubumbashi
Costa Rica (+506)
Cote dvoire (+225)
Croatia (+385)
Cuba (+53)
Cyprus (+357)
Czech Republic (+420)
Denmark (+45)
Djibouti (+253)
Dominican Republic (+1)
Ecuador (+593)
Egypt (+20)
El Salvador (+503)
Eritrea (+291)
Estonia (+372)
Ethiopia (+251)
Fiji (+679)
Finland (+358)
France (+33)
French Guiana
Gabon (+241)
Galapagos Islands (Ecuador)
Gambia (+220)
Gaza (+970)
Georgia (+995)
Germany (+49)
Ghana (+233)
Gibraltar (UK)
Greece (+30)
Guatemala (+502)
Guadeloupe (France)
Guinea (+224)
Guyana (+592)
Haiti (+509)
Honduras (+504)
Hungary (+36)
Iceland (+354)
India (+91)
Indonesia (+62) - Papua
Indonesia (+62) - Bali, Kalimantan, Lombok, West Timor
Indonesia (+62) - Java, Sumatra
Iran (+98)
Iraq (+964)
Ireland (+353)
Israel (+972)
Italy (+39)
Jamaica (+1)
Japan (+81)
Jordan (+962)
Kazakhstan (+7) / Almaty, Astana
Kazakhstan (+7) / Aqtau, Aqtobe
Kenya (+254)
Kosovo (+381)
Kuwait (+965)

ST
+2
6
0
+1
5
+2
+1
+1
+3
4
5
+2
6
+3
+2
+3
+12
+2
+1
3
+1
6
0
+2
+4
+1
0
+1
+2
6
4
0
4
5
6
+1
0
+5:30
+9
+8
+7
+3:30
+3
0
+2
+1
5
+9
+2
+6
+5
+3
+1
+3

DST

+2
4
+3
+2
+2

+3

+3

+3
+2

+3
+2
+2
+3

+2

+4:30
+1
+3
+2

+3

+2

95

International Dialing Codes / World Time Zones

Country (Code) - Provinces / Cities
Kyrgyzstan (+996)
Laos (+856)
Latvia (+371)
Lebanon (+961)
Lesotho (+266)
Liberia (+231)
Libya (+218)
Liechtenstein (+423)
Lithuania (+370)
Luxembourg (+352)
Macedonia (+389)
Madagascar (+261)
Malawi (+265)
Malaysia (+60)
Maldives (+960)
Mali (+223)
Malta (+356)
Martinique (France)
Mauritania (+222)
Mauritius (+230)
Mexico (+52) - Aguascalientes, Fed. District (Mexico City),
Guanajuato, Guerrero, Jalisco, Nuevo Leon, Quintana Roo,
San Luis Potosi, Veracruz, Yucatan
Mexico (+52) - Chihuahua, Sinaloa
Mexico (+52) - Sonorro
Mexico (+52) - Baja California (Tijuana)
Moldova (+373)
Monaco (+377)
Mongolia (+976) / Choibalsan, Ulaanbaatar
Mongolia (+976) / Hovd
Montenegro (+382)
Morocco (+212)
Mozambique (+258)
Myanmar (+95)
Namibia (+264)
Nepal (+977)
Netherlands (+31)
New Zealand (+64)
Nicaragua (+505)
Niger (+227)
Nigeria (+234)
North Korea (+850)
Norway (+47)
Oman (+968)
Pakistan (+92)
Panama (+507)
Papua New Guinea (+675)
Paraguay (+595)
Peru (+51)
Philippines (+63)
Poland (+48)
Portugal (+351)
Puerto Rico (+1)
Qatar (+974)
Reunion (+262)
Romania (+40)
Russia (+7) / Kaliningrad
Russia (+7) / Kazan, Moscow, Murmansk, Novgorod,
St. Petersburg
Russia (+7) / Samara
Russia (+7) / Chelyabinsk, Novosibirsk, Perm, Ufa,
Yekaterinburg

96

ST
+6
+7
+2
+2
+2
0
+2
+1
+2
+1
+1
+3
+2
+8
+5
0
+1
4
0
+4

DST

+3
+3

+2
+3
+2
+2

+2

7
7
8
+2
+1
+8
+7
+1
0
+2
+6:30
+1
+5:45
+1
+12
6
+1
+1
+9
+1
+4
+5
5
+10
4
5
+8
+1
0
4
+3
+4
+2
+2

+3
+3

+3

+4

7
+3
+2

+2
+1

+2
+2
+13

+2
+6

+2
+1

+4

+5

+5

+6

Country (Code) - Provinces / Cities

Russia (+7) / Omsk
Russia (+7) / Krasnoyarsk
Russia (+7) / Irkutsk
Russia (+7) / Yakutsk
Russia (+7) / Vladivostok, Yuzhno-Sakhalinsk
Russia (+7) / Magadan
Russia (+7) / Anadyr, Kamchatka
Rwanda (+250)
Saudi Arabia (+966)
Senegal (+221)
Serbia (+381)
Seychelles (+248)
Sierra Leone (+232)
Singapore (+65)
Slovakia (+421)
Slovenia (+386)
Somalia (+252)
South Africa (+27)
South Korea (+82)
Spain (+34)
Sri Lanka (+94)
Sudan (+249)
Suriname (+597)
Swaziland (+268)
Sweden (+46)
Switzerland (+41)
Syria (+963)
Tahiti (France)
Taiwan (+886)
Tajikistan (+992)
Tanzania (+255)
Thailand (+66)
Timor-Leste (+670)
Togo (+228)
Trinidad & Tobago (+1)
Tunisia (+216)
Turkey (+90)
Turkmenistan (+993)
UAE - Abu Dhabi, Dubai (+971)
Uganda (+256)
Ukraine (+380)
United Kingdom (+44) - England, Scotland, Wales,
N. Ireland
Uruguay (+598)
USA (+1) - Eastern Zone
(New York, Boston, Miami, Philadelphia...)
USA (+1) - Central Zone
(Chicago, Wichita, New Orleans, Pensicola)
USA (+1) - Mountain Zone (Helena, Denver, Santa Fe)
USA (+1) - Arizona
USA (+1) - Pacific Zone
(Las Vegas, San Francisco, Los Angeles)
USA (+1) - Alaska (Anchorage)
USA (+1) - Hawaii (Honolulu)
Uzbekistan (+998)
Vatican City (+39)
Venezuela (+58)
Vietnam (+84)
Yemen (+967)
Zambia (+260)
Zimbabwe (+263)

ST
+6
+7
+8
+9
+10
+11
+12
+2
+3
0
+1
+4
0
+8
+1
+1
+3
+2
+9
+1
+5:30
+3
3
+2
+1
+1
+2
10
+8
+5
+3
+7
+9
0
4
+1
+2
+5
+4
+3
+2

DST
+7
+8
+9
+10
+11
+12
+13

+2

+2
+2

+2

+2
+2
+3

+3

+3

+1

7
7

9
11
+5
+1
4:30
+7
+3
+2
+2

+2