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NIST Standard Reference Database 1A
NIST/EPA/NIH Mass Spectral Library with Search Program
Data Version: NIST v20
Software Version: 2.4
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 20 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 chemical compounds |
| Replicate EI MS Library | replib | >43,774 replicate spectra |
| Tandem (MS/MS)Library | ||
| HRAM MS/MS Library - small molecules |
hr_msms_nist> | 1,026,712 spectra of 94,472 precursor ions from 27,840 chemical compounds |
| Low Resolution MS/MS Library - small molecules |
lr_msms_nist | 215,649 spectra of 163,512 precursor ions from 28,559 chemical compounds |
| APCI High Resolution MS/MS Library - small molecules |
apci_msms_nist | 3,555 spectra of 605 precursor ions from 246 extractable and leachable compounds |
| MS/MS Library - biological peptides |
biopep_msms_nist | 90,244 spectra of 6,803 precursor ions from 1,904 peptides |
| Total: 1,320,389 spectra of 185,608 precursor ions from 30,999 chemical compounds | ||
| GC Method / Retention Index Library | ||
| Retention Index Library |
nist_ri |
447,285 RI values for 139,963 compounds; 112,253 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
(301) 975-2505
massspec [at] nist.gov
Keywords: analysis; chemical analysis; chemical databases; chemical structure; chemistry; mass spectra; mass spectrometry.