The 2017 NIST/EPA/NIH Mass Spectral Library with Search Program is the standard MS spectra reference database. This library is available with version 2.3 of the full-featured NIST MS Search Program for Windows and includes the Tandem (MS/MS) Library and the GC Method / Retention Index Library.
The Library and Search program integrate with our AnalyzerPro® and RemoteAnalyzer® software products and there is an upgrade option from previous versions of the NIST library.
- The NIST/EPA/NIH Mass Spectral Library: This release contains 306,622 electron ionization (EI) spectra of 267,376 different chemical compounds - an increase of over 30,000 spectra and nearly 25,000 compounds from the previous release (NIST 14). For this release, special effort has been made to add spectra for human and plant metabolites as well as for illicit ‘designer drugs’, leading to the addition of 1000s of spectra. The evaluation of this library has employed newly-developed search methods, some of which are implemented in the accompanying software and described below.
- The NIST Tandem Mass Spectral Library: This library consists of two sub-libraries:
- Small molecules (nist_msms): Includes 574,826 spectra of 118,082 precursor ions for 13,808 different compounds – a 2/3 increase in numbers of compounds over NIST 14! Spectra of all identifiable precursor ions are included, including fragments, adducts, and isotopic chlorine and bromine peaks. We continue to include spectra for both positive and negative charge states, with fragmentation in both ion trap (at multiple msn levels) and in beam-type collision cells (over a range of energies).
- Biologically relevant peptides (nist_msms2): Includes 77,649 spectra of 1,435 biologically relevant peptides. Also included are 12,595 spectra of 469 dipeptides also in nist_msms.
- The Gas Chromatography Retention Index and Methods Library: This contains 404,045 retention indices for 99,400 compounds, including 72,361 of which are in the EI library. This is an increase of 16,582 RI values.
- NIST Search Software (nistms.exe): We have greatly enhanced the capabilities of our user-interface software. It features a new, powerful search method, the ‘Hybrid Search’, which can find many more matching spectra in both our EI and tandem libraries. Another new search method enables the quick comparison of all spectra of a single compound, in both EI and tandem libraries. Multiple enhancements were made for handling high mass accuracy spectra, including a new version of our Mass Spectrum Interpreter, and improved filtering of the multitude of ions and instruments encountered in high mass accuracy ESI ionization. These, and more enhancements are described in the documentation accompanying the software.
- An updated API (Application Programming Interface) in the form of a DLL (dynamic link library) will also be made available shortly on request. It contains the new features implemented in the latest search software.