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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 an ongoing comprehensive evaluation and expansion of the world's most widely used mass spectral reference library.

(NIST SRD 1A is 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 File Name Library Contents
NIST/EPA/NIH Mass Spectral Library (EI)
Main EI MS Library mainlib Spectra for 242,466 chemical compounds
Replicate EI MS Library replib 33,782 replicate spectra
Tandem (MS/MS)Library

Tandem (MS/MS) Library - small molecules

nist_msms 193,119 spectra of 43,912 precursor ions from 8,351 chemical compounds
Tandem (MS/MS) Library - biologically-active peptides nist_msms2 41,165 spectra of 3,546 precursor ions from 1,039 peptides
GC Method / Retention Index Library
Retention Index Library


385,872 RI values for 82,868 compounds; 56,216 compounds in the Main Library have retention index data.
  • Tandem (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 spectra replaced with higher quality measurements.
  • 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.
  • Uses Retention Index in Mass Spectral Library searching: RI deviation of a hit from the search spectrum is used to penalize the Match Factor.
  • 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.


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.

Installation 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


For more information please contact:

Standard Reference Data Program
National Institute of Standards and Technology
100 Bureau Dr., Stop 8550
Gaithersburg, MD 20899-8550
(301) 975-2200 (VOICE)(301) 975-4553 (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.