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Pages in this section: A92 A93 (all shown below)
NOTE: ITEM SUBSTITUTED. NIST 2005 is no longer sold because the newer NIST 2011 has replaced it. See NIST 2011.
NOTE: ITEM SUBSTITUTED. NIST 2005 is no longer sold because the newer NIST 2011 has replaced it. See NIST 2011.
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NIST MS Library and Software
A92
Scientific Instrument Services, Inc.
™
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)
•
190,825 fully evaluated spectra of 163,198 compounds with
structures
•
27,627 Replicate Spectra
•
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:
•
Chemical Concepts - including Prof. Henneberg’s
industrial chemicals collection
•
Georgia and Virginia Crime Laboratories
•
TNO Flavors and Fragrances
•
AAFS Toxicology Section, Drug Library
•
Association of Official Racing Chemists St. Louis
University Urinary Acids
•
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.
•
Library Searching via Multiple Search Modes
•
Chemical Identity
•
Structure Similarity
•
Impurity Reduction
•
Neutral Loss
•
Four Peak Types
•
Library Building
•
GC/MS Deconvolution
•
MS Interpretation
•
Chemical Substructure Analysis
•
Chemical Substructure Identification
•
Molecular Weight Estimation
•
Chlorine/Bromine Analysis
•
Isotope/Formula Generator
•
Integration with multiple Instrument Data Systems
This software provides a flexible means of accessing
data in the NIST and User libraries including:
•
Chemical identification by optimized, documented spectrum-
matching methods.
•
Analyzing mass spectra of compounds not in the library using
library data.
•
Finding spectra with pre-selected characteristics.
•
Viewing spectra by name, formula, CAS registry number,
molecular weight, or ID number.
•
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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A93
NIST MS Library and Software
Scientific Instrument Services, Inc.
™
FAX: 908-806-6631www.sisweb.com/catalog/08/A93
Adding User-Drawn Structures
Users may import their own chemical structures with selected
user spectra. This is done in the Tools/Librarian section of the
program by connecting a user-drawn structure in standard MOL-file
format with a user spectrum. As before, if a user spectrum is given
its CAS registry number and the Main Library has a structure for it,
this structure will automatically be shown with user spectra unless
the user has attached an imported structure to the spectrum.
Aids for Automation and Reporting
A variety of methods for automated searching and reporting of
results are available. From the File menu selection, if Print
automation is on, printing will follow each library search. A set of
print options is also available from the “User Search Options”
Window (select Search, then User spectrum). This is of particular
use when using this NIST Program with other data acquisition pro-
grams.
Automated Mass Spectrometry
Deconvolution and Identification
System (AMIDIS)
E
xtract pure component spectra from complex GC/MS or
LC/MS data files and search against specialized libraries
or the NIST library. This module was developed at the
National Institute of Standards and Technology (NIST) for the criti-
cal task of verifying a major international treaty, the Chemical
Weapons Convention. After two years of development and exten-
sive testing it is now being made available to the general analytical
chemistry community. Identification can be aided by internal stan-
dards and retention times. Libraries can be built directly from ana-
lyzed data files or from spectra in the NIST/EPS/NIH Database.
AMDIS can also serve as a preprocessing tool for the GC/MS data
files, automatically performing noise reduction for all components. It
permits traditional library searching for any selected component. A
flexible interface is provided to assist the analysis of complex matri-
ces.
Included as a separate utility, AMDIS attempts to reconstruct
original mass spectra for individual components in arbitrarily com-
plex GC/MS and LC/MS reconstructed total ion current (RTIC) chro-
matograms; and, if a target library is provided, can directly identify
target compounds. AMDIS is especially useful when an RTIC chro-
matographic peak represents multiple components. Regardless of
each component’s concentration, pure mass spectra are deconvo-
luted for analyses. AMDIS was developed by NIST in order to meet
the rigorous requirements of the Chemical Weapons Convention.
AMDIS was tested against more than 30,000 GC/MS data files
accumulated by the EPA Contract Laboratory Program without a
single false-positive for the target set of known chemical warfare
agents. While this level of reliability may not be required for all lab-
oratories, this shows the degree to which the algorithms have been
tested.
Part No.
Description
541010 Part #541010--Click to request quote
DISCONTINUED
Obsolete part number. New number is 641010 Part #641010--Click to request quote
DISCONTINUED
Unit of Measure: EA
. Please call for ordering (1-908-788-5550).
Unit of Measure: EA
Est. Ship Weight=2.25 lbs
NIST 05 Library & Search Program
✝
,
Standard version for most MS data systems.
541010UG Part #541010UG--Click to request quote
DISCONTINUED
Obsolete part number. New number is 641010UG. Please call for ordering (1-908-788-5550).
Unit of Measure: EA
Est. Ship Weight=2.25 lbs
NIST 05 Upgrade from NIST 98/02
✝
541010HP Part #541010HP--Click to request quote
DISCONTINUED
Obsolete part number. New number is 641010HP. Please call for ordering (1-908-788-5550).
Unit of Measure: EA
Est. Ship Weight=2.25 lbs
NIST 05 Library & Search Program
for Agilent ChemStation*
541010HPUG Part #541010HPUG--Click to request quote
DISCONTINUED
Obsolete part number. New number is 641010HPUG. Please call for ordering (1-908-788-5550).
Unit of Measure: EA
Est. Ship Weight=2.25 lbs
NIST 05 Upgrade for Agilent ChemStation*
✝
- Standard version includes NIST database in native NIST format.
NIST MS search software integrates directly with many MS data sys-
tems, or you can import spectra to be searched through AMDIS.
* - Chemstation version is identical to standard version but also
includes NIST database in Chemstation (.L) library format for direct
integration with Chemstation PBM library searching
Related information may be found on the following pages of our web site:
PageParts
The NIST 11 Mass Spectral Library (NIST11/2011/EPA/NIH) and NIST 08 (NIST08/2008)741010, 741010HP, 741010HPUG, 741010MF, 741010MFUG, 741010UG
Page Number: [ previous page next page ]
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