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NIST
Standard Reference Database 1A
NIST/EPA/NIH
Mass Spectral Library with Search Program: (Data Version: NIST 05,
Software Version 2.0d)
This database
is the product of a multiyear, comprehensive evaluation and expansion
of the world's most widely used mass spectral reference library.
(available ONLY from distributors)
| Data
in Library |
| 11%
Increase in Coverage |
27,627
Replicate Spectra
from High Quality Sources |
| 163,198 Compounds
with EI Spectra |
18,592 Compounds
with Replicate Spectra |
| 163,195 Chemical
Structures |
111 Average
Peaks/Spectrum |
| 190,825 EI Spectra
|
98 Median
Peaks/Spectrum |
| 5,191 MS/MS Spectra
|
1,920 Ions (1,628 Cations and 292 Anions)
|
| 25,728 Compounds with Retention Indices
|
120,786 Experimental Values with References;
Structure-based RI Estimates |
Evaluation
and Quality Control
- Each
spectrum critically examined by experienced mass spectrometrists.
- Each chemical
structure examined for correctness and consistency, using both human
and computer methods.
- Spectra of all stereoisomers intercompared.
- Chemical
names examined by experts and IUPAC names provided.
- Thousands
of replacements of the best spectrum of a compound with a higher
quality spectrum.
- Verified
CAS registry numbers.
This library
is available with Version 2.0d of the full-featured NIST MS Search
Program for Windows, which also includes integrated tools for:
- GC/MS deconvolution
(new version 2.6)
- MS Interpretation
(new version 2.0; thermodynamics-based interpretation of fragmentation)
- Chemical Substructure
Analysis
Please click here to view the PDF version of Users'
Guide.
A NIST 05 demo version
may be downloaded here.
System Requirements:
PC with Microsoft®, Windows®98, Windows®Me,
Windows NT® 4.0,
Windows® 2000, or Windows® XP; hard
disk with 320 MB of available space required.
This includes
MS library, Search Program v2.0d, MS Interpreter v2.0, and AMDIS v2.6
Available
Separately
An Automated MS Deconvolution and Identification System (AMDIS)
This program extracts
the spectrum of each component in a mixture analyzed by GC/MS and identifies
target compounds. With the support of the Defense Special Weapons
Agency (DOD), it was developed at the National Institute of Standards
and Technology (NIST) for the critical task of verifying a major
international treaty, the Chemical Weapons Convention. After
two years of development and extensive testing it has been made available
to the general analytical chemistry community.
For more information
about AMDIS and to download the latest version of AMDIS please
see the AMDIS webpage:
http://chemdata.nist.gov/mass-spc/amdis
Pleas click
to view the PDF Version AMDIS_PDF
For
more information please contact:
Standard Reference
Data Program
National Institute of Standards and Technology
100 Bureau Dr., Stop 2300
Gaithersburg, MD 20899-2310
(301) 975-2008 (VOICE)
(301) 926-0416 (FAX)
Contact Us (E-MAIL)
The
scientific contact for the database is:
- Stephen E.
Stein
Mass Spectrometry Data Center
National Institute of Standards and Technology
Gaithersburg, MD 20899-8380
(301) 975-2505
sstein@nist.gov
Keywords:
analysis; chemical analysis; chemical databases; chemical structure;
chemistry; mass spectra; mass spectrometry.
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