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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 276,248 EI spectra for 242,466 spectra
Replicate EI MS spectra replib 33,782 spectra
Tandem (MS/MS)Library

MS/MS Library 2014

nist_msms and nist_msms2 234,284 Spectra of 45,298 ions
GC Method / Retention Index Library
Retention Index Library

nist_ri

346,757 includes complete GC Method along with literature citation. RI values for 82,868 compounds; 56,216 compounds in the Main library have retention index data.
 
  • MS/MS Library and GC Method / Retention Index Library may be obtained as separate products.
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:

  • New NIST 14 MS/MS Library. Spectra include metabolites, peptides (biologically active peptides and all di-peptides and tryptic tri-peptides), contaminants, lipids and more.
  • Using Retention Index in library searching: RI deviation of a hit from the search spectrum are used to penalize the Match Factor.
  • Indexing older user libraries to use saved in them RI values for library searching
  • Displaying relevant RI values in the hit list
  • New definitions of derivatives are used for finding replicate spectra
  • Displaying derivative precursor in the Lib. Search hit list
  • Displaying additional MS/MS information in hit lists
  • Search for exact precursor mass in mass spectral libraries.

A NIST 08 demo version may be downloaded here.

NISTmassSpec14

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

System Requirements: This MS search program is a 32-bit Unicode application and thus requires Windows®NT 4.0, 2000, XP, Vista, or Windows®7, 8, 8.1.

To install, run the program Setup.exe and then follow instructions.

Total installed size is approximately 1,5 GB.

Note: AMDIS, MS Interpreter, and Lib2NIST are not compatible with Windows NT 4.0.

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

An Automated MS Deconvolution and Identification System (AMDIS).

AMDIS 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.