Mass spectral library
A new release of the NIST/EPA/NIH Mass Spectral Library, released July 2002, is available with the enchanced, full featured NIST MS Search Program for Windows.
The NIST/EPA/NIH Main Library now contains spectra of more than 147,000 compounds along with associated chemical identification data including chemical structures, synonyms and other relevant information. The best quality spectra are placed in the Main Library and good-quality, alternate spectra are provided in the Selected Replicates Library, bringing the total number of spectra to about 175,000.
Each spectrum has been evaluated and all decisions regarding selection or deletion were made only after agreement of two experienced mass spectral evaluators.
While computer methods assisted in finding chemical identification errors and inconsistencies, and revealed certain varieties of mass spectral errors, manual interpretation was the principal basis for this evaluation effort. All erroneous spectra from previous versions were removed or replaced. Efforts were also made to remove duplication of the same or edited forms of a single spectrum and to limit the replicate library to spectra showing a meaningful degree of variability.
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