NIST MS and MS/MS Libraries

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NIST 2023 MS and MS/MS Libraries

The 2023 NIST/EPA/NIH Mass Spectral Library with Search Program is the standard MS spectra reference database. This library is available with version 3.0 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.

What you get with NIST 2023

  • The NIST/EPA/NIH Mass Spectral Library: This release contains 394,054 electron ionization (EI) spectra of 347,100 different chemical compounds – an increase of over 44,000 spectra and over 40,000 new compounds from the previous release (NIST 2020). 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: 60% more compounds compared to NIST 2020. 2.4 million spectra of 51,501 compounds, 400K precursor ions. Covers a variety of fragmentation methods — HRAM (high res accurate mass), QTOF, HCD, IT-HRAM, QqQ, ion trap (low res up to MS4), and APCI HRAM — and precursor ion types — protonated, deprotonated, water/ammmonia loss, and more. Available as a separate item or bundled with the full version of NIST 2023.
  • The Gas Chromatography Retention Index and Methods Library: This contains 492K retention indices for 153K compounds, including 111,768 of which are in the EI library. This is an increase of over 40,000 RI values. Available as a separate item or bundled with the full version of NIST 2023. AI-RIEstimates for all EI compounds.
  • NIST Search Software: Version 3.0 of the NIST MSSearch software. It features the ‘Hybrid Search’ option, which can find many more matching spectra in both our EI and tandem libraries. It will handle accurate mass data and includes the NIST 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) is also available on request. It contains the new features implemented in the latest search software.
Typical NIST MS Search page (Version 3.0).

The NIST Mass Spectral Library is available in four packages

  • Full version of the NIST Library for Mass Spectrometry (NIST 23) which contains all available libraries, namely the EI Libraries (mainlib and replib), The MS/MS Library, and the GC Methods/Retention Time Database.
  • Upgrade version of the NIST Library for Mass Spectrometry (NIST 23) which is the full version available at a significantly reduced price to anyone who provides evidence of prior ownership of NIST 98, NIST 02, NIST 05, NIST 08, NIST 11, NIST 14n NIST 17 and NIST 20.
  • NIST GC Methods/Retention Index Database is available separately, with expanded constraints to help narrow retention time search. With the results from the NIST Mass Spectral Library and the Retention Index Database, you can identify and confirm compound identity in one step.
  • NIST MS/MS Library available separately, is comprised of two databases. One has spectra for compounds over a wide range of collision energies, ranging from slight to complete dissociation of the precursor ion. The other has spectra of commercial peptides
  • The upgrade option can save you money.

NIST 23 upgrades are complete databases, and are available to anyone who has prior ownership of NIST 98, NIST 02, NIST 05, NIST 08, NIST 11, NIST 14, NIST 17 and NIST 20. We will need to verify ownership of a current licence. An easy way to do this is to send a screen capture of the MS Search, Help, About nistms.. page.

Don’t just take our word for it. Where appropriate and with their permission, we are always happy to put you in direct contact with our users. Check out the testimonies from some of our users below, and read on down the page for more product features.

Download the NIST 23 release PDF here.

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