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NIST Standard Reference Database 1

NIST/EPA/NIH Mass Spectral Library (NIST 05) ASCII Version


Price: $3,590.00Link to the Online Purchase Order Form Link to the FAX or Mail Order Form

This Product is not for direct use with any existing software- It contains only RAW TEXT DATA and Requiries Custom Software for Access.

This database is the product of a multiyear, comprehensive evaluation and expansion of the world's most widely used mass spectral reference library.

Please click here for a list of our 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

NIST 05 is a fully evaluated collection of electron-ionization mass spectra. It is the product of a 18-year effort by a team of experienced mass spectrometrists in which each spectrum has been examined for correctness. This has led to thousands of selections, deletions and modifications to produce a reference library for compound identification by spectrum matching by library searching. All decisions required agreement by two evaluators.

This release contains a new MS/MS Library, new Retention Index data and an 11% increase in coverage primarily by the addition of complete, high-quality spectra and RI data. This library of data is widely licensed in the mass spectrometers of many commercial instrument manufacturers.

You may browse the NIST/EPA/NIH Mass Spectral Library NIST 05 ASCII Version Read Me File for details.

Price: $3,590.00Link to the Online Purchase Order Form Link to the FAX or Mail Order Form

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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Create Date: 6/02
Last Update: Thursday, 01-Jun-05 15:41:15
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