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.

  • Overview
  • Whats
  • Evaluation
  • System
  • Quote


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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 nist_ri 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.

Whats New in NIST

New features in the NIST MS Search Program (version 2.2) for the 2014 Version of the NIST/EPA/NIH Mass Spectral Library (NIST 14)
  • Use of NIST GC Method/Retention Index Database data (385,872 records for 82,868 compounds, 56,216 of which there are EI spectra) in user spectrum searches.
  • Display of relevant RI values in Hit List.
  • Import, export and editing compound RI values for user spectrum searches and user libraries.
  • An optional new way for the display of structures of derivatives is provided. Display either the derivatized structure or the structure of the precursor compound with a graphical indication of the derivatizing reagent.

  • All small molecule mass spectra in NIST libraries have InChIKeys linked to PubChem. These InChIKeys may also be used for searching compound information on the Web or for exact structure search in libraries.
  • Importing and displaying Glycan structures in KCF format; adding them to mass spectrain a user library.
  • Improve Editing of spectra to include more header information with User spectra in userlibraries and accurate m/z values, intensities, and peak annotations in the built-in massspectrum editor.
  • In-source/EI with accurate ion m/z spectra - High resolution mass spectra
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    • Import of in-source tandem spectra, or EI with accurate ion m/z spectra, which donot include a defined m/z of the precursor ion. To import these spectra, select "in-source / EI (accurate m/z)" in Spectrum Import Options.
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    • In-source/EI with accurate ion m/z spectra have accurate ion peak m/z andintensities. The accuracy is set in Spectrum Import Options.
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    • In-source/EI with accurate ion m/z spectra may be searched in In-source/EI withaccurate ion m/z library and/or MS/MS library with the new In-source HiRes search (ion peak m/z tolerance down to 0.015 ppm or 6x10-5 m/z units),Similarity Simple, Identity Normal or MS/MS Presearch OFF search options. For this purpose, adding Reverse Search option may useful.
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    • In-source/EI with accurate ion m/z spectra may be added to a user library. Currently, in-source/EI with accurate ion m/z spectra added with NIST MS Search to a user library may be searched with In-source HiRes search only with Presearch OFF option. Rebuild the library with Lib2NIST to get in-source HiRespresearch benefits.

A number of new features have been added to the version distributed with the 2012 release ofNIST Tandem Mass Spectral Libraries as well as to v.2.0g which was distributed with NIST 11.To view those, look at the What’s New in the MS Search Program in the v.2.2 Help file availableby selecting this link (Help).

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: NIST DEMO

Please click here to view the PDF version of Users’ Guide: NIST User 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 [email protected]


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