With the 2017 version, the National Institute of Standard and Technology provides a new version of its mass spectra library.
The library contains 306,622 spectra of 267,376 components. Each spectrum has been checked for conclusive fragmentation patterns by at least two experts. NIST thus defines a new quality standard for identification for MS libraries. To be able to use the retention information of substances, the database also contains retention indices of 99,400 components. In addition, the structural formula of each substance is also included. Another highlight is a special library with MS/MS spectra and MS/MS/MS spectra. Both the database with the retention indices and the MS/MS database are available separately.
In addition to the database, the NIST 2017 package includes software packages that simplify data handling. The browser makes it very easy to search the database. A search for trivial names is possible as well as searches for elemental compositions, CAS numbers, molecular weight etc. Of course the browser software allows the comparison of unknown spectra with the database. In addition, it is also possible to search for retention indices, provided these are provided by the controlling program or manually.
The also included AMDIS data system can be used for the evaluation and deconvolution of GCMS chromatograms from different manufacturers. 18 different data formats can be read in.
Small auxiliary programs for the interpretation of mass spectra and the calculation of isotope patterns complete the package. A detailed documentation is included.