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NIST Standard Reference Database 1A

NIST/EPA/NIH Mass Spectral Library with Search Program (Data Version: NIST 14, Software Version 2.2g)

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)

What's New in NIST MS Search program v2.2g distributed with NIST 14

 

Contents of the NIST 14 Mass Spectral and Retention Index Libraries
Library Description Library Name Library Contents
NIST/EPA/NIH Mass Spectral Library (EI)
Main EI MS library mainlib 242,466 spectra
Replicate EI MS spectra replib 33,782 spectra
Tandem (MS/MS)Library

MS/MS Library 2012

nist_msms and nist_msms2 234,284 Spectra of 15,180 ions
GC Method / Retention Index Library
Retention Index Library

nist_ri

346,757 Kovats RI values for 82,868 compounds
 
  • MS/MS Library and GC Method / Retention Index Library may be obtained as separate products.
  • Owners of MS/MS Library 2011 may obtain MS/MS Library 2012 free of charge.
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 spectra with higher quality spectra.
  • Verified CAS registry numbers.

This library is available with version 2.2g of the full-featured NIST MS Search Program for Windows, which also includes integrated tools for:

  • GC/MS deconvolution (AMDIS version 2.72)
  • Interpretation of mass spectra (MS Interpreter version 2.0, a thermodynamics-based interpreter of fragmentation)

Main new features of the NIST MS Search Program version 2.2g are: 

  • Search for exact precursor mass in mass spectral libraries.
  • Search for exact fragment ion mass in NIST 11 EI and MS/MS libraries.
  • Import spectra from instrument data system using standard formats including mzXML, mzData, mgf, msp, dta, pkl, JCAMP, etc.
  • Full compatibility with most recent NIST Peptide MS/MS Libraries.
  • Provides a variety of new methods for identifying target compounds or compound classes – even in the presence of noise.
  • Handles up to 127 MS libraries instead of 16, the limit in previous versions.

A NIST 08 demo version may be downloaded here.

TandemMassSpecLib_3

Please click here to view the PDF version of Users' Guide.

 

System Requirements: PC with Microsoft® Windows NT® 4.0, Windows® 2000, Windows® XP, Windows Vista®,or Windows® 7, or Windows®8; hard disk with 1.1GB of available space required.

This includes MS library, Search Program v2.2g, MS Interpreter v2.0, and AMDIS v2.72.

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:

Please click to view the PDF Version AMDIS_PDF

http://chemdata.nist.gov/

For more information please contact:

Standard Reference Data Program
National Institute of Standards and Technology
100 Bureau Dr., Stop 2300
 Gaithersburg, MD 20899-2300
(301) 975-2200 (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 20899-8320
(301) 975-2505 sstein@nist.gov

 

Keywords: analysis; chemical analysis; chemical databases; chemical structure; chemistry; mass spectra; mass spectrometry.