NIST MS Library and Software
A92
Scientific Instrument Services, Inc.
TM
Phone: 908-788-5550
www.sisweb.com/catalog/08/A92
NIST 05 - NIST/EPA/NIH Mass
Spectral Library
A new major release of the NIST/EPA/NIH Mass
Spectral Library
Available with the enhanced, full featured
NIST MS Search Program for Windows.
with integrated tools for GC/MS Deconvolution,
MS Interpretation, and Chemical Substructure
Identification
Library of EI Spectra
-
10% increase in coverage and quality improvements
over NIST 02 (45% increase over NIST 98)
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190,825 fully evaluated spectra of 163,198 compounds with
structures
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27,627 Replicate Spectra
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Approximately 100 peaks/spectrum
- Library of Retention Index Values
121,112 Kovats Retention Index values for
25,893 compounds on nonpolar columns
- Library of MS/MS Spectra
5,191 spectra of 1,943 different ions
(1,671 positive and 341 negative ions)
Data Sources Include:
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Chemical Concepts - including Prof. Henneberg's
industrial chemicals collection
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Georgia and Virginia Crime Laboratories
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TNO Flavors and Fragrances
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AAFS Toxicology Section, Drug Library
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Association of Official Racing Chemists St. Louis
University Urinary Acids
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VERIFIN & CBDCOM Chemical Weapons
N
IST 05 is a fully evaluated collection of electron
ionization (El) mass spectra. It is the product of a two
decade, comprehensive evaluation and expansion of the
world's most widely used mass spectral reference library by a team of
experience mass spectrometrists in which each spectrum was exam-
ined for correctness. This has lead to thousands of selections, deletions
and modifications to produce an optimal reference library of compound
identification by spectrum matching and library searching. All decisions
required agreement by two evaluators, as described in presentations at
major conferences.
The NIST/EPA/NIH Main Library now contains spectra of more than
163,000 compounds along with associated chemical
identification data including chemical structures, synonyms, and other
of relevant information. The best quality spectra are placed in the Main
Library; and good-quality, alternate spectra are provided in the Selected
Replicates Library, bringing the total number of spectra to over 190,825.
Each spectrum has been carefully evaluated, and all decisions regard-
ing selection or deletion were made only after agreement of two experi-
enced mass spectral evaluators. While computer methods assisted in
finding chemical identification errors and inconsistencies, and revealed
certain varieties of mass spectral errors, manual interpretation was the
principal basis for this evaluation effort. All erroneous spectra from pre-
vious versions were removed or replaced. Efforts were also made to
remove duplication of the same or edited forms of a single spectrum
and to limit the replicate library to spectra showing a meaningful degree
of variability. This release represents an increase in both quality and
coverage in the 30-year history of the NIST/EPA/NIH Mass Spectral
Database--the world's most widely used reference MS database--and
the library has been fully evaluated. The objective of this effort was to
provide the best possible reference library for compound identification
by mass spectral library searching.
NIST 05 Software
T
he new full-featured NIST MS Search Program for Windows
has a full range of integrated tools. The new updated version
of this widely used, full-featured software is designed for
identifying compounds from their mass spectra and for exploring mass
spectral libraries. It contains new tools for deconvoluting gas/liquid chro-
matograms and interpreting mass spectra.
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Library Searching via Multiple Search Modes
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Chemical Identity
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Structure Similarity
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Impurity Reduction
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Neutral Loss
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Four Peak Types
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Library Building
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GC/MS Deconvolution
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MS Interpretation
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Chemical Substructure Analysis
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Chemical Substructure Identification
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Molecular Weight Estimation
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Chlorine/Bromine Analysis
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Isotope/Formula Generator
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Integration with multiple Instrument Data Systems
This software provides a flexible means of accessing
data in the NIST and User libraries including:
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Chemical identification by optimized, documented spectrum-
matching methods.
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Analyzing mass spectra of compounds not in the library using
library data.
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Finding spectra with pre-selected characteristics.
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Viewing spectra by name, formula, CAS registry number,
molecular weight, or ID number.
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User library building and maintenance and integration with a
number of commercial GC/MS data systems and spectral
analysis tools.
Library Searching -
Identify unknown compounds and
substructures using fully documented and optimized procedures,
or search by a wide range of compound and spectral properties.
Library Building -
Maintain your own libraries, add your own
chemical structures and search using the same optimized
procedures developed for NIST 98/02.
Flexible User Interface -
Set multiple Desktop configurations with
up to seven independently configured windows to examine search
results and match your needs.
Use with Your Instrument Data Systems -
Direct transfer between
a number of commercial data systems (including Agilent, Thermo,
Varian, Waters, and Shimadzu) and the NIST Search Program.
A special Agilent Chemstation (.L) version of the database
is avail-
able with full Chemstation PBM search integration.
NEW!
NEW!
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