NIST/EPA/NIH Mass Spectral Library with Search Program
Data Version: NIST v17
Software Version: 2.3
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)
|Contents of the NIST 17 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 267,376 chemical compounds|
|Replicate EI MS Library||replib||39,246 replicate spectra|
Tandem (MS/MS) Library - small molecules
|nist_msms||574,826 spectra of 118,082 precursor ions from 13,808 chemical compounds|
|Tandem (MS/MS) Library - biologically-active peptides||nist_msms2||90,244 spectra of 6,803 precursor ions from 1,904 peptides|
|GC Method / Retention Index Library|
|Retention Index Library|
|404,045 RI values for 99,400 compounds; 72,361 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.
For more information, please visit http://chemdata.nist.gov.
The scientific contact for the database is:
Stephen E. Stein
Mass Spectrometry Data Center
National Institute of Standards and Technology
Gaithersburg, MD 20899-8362
Keywords: analysis; chemical analysis; chemical databases; chemical structure; chemistry; mass spectra; mass spectrometry.