NIST 14 Mass Spectral Library

NIST 14 can accommodate 127 libraries of over 1,000,000 spectra each

The NIST Mass Spectral Library is a bundle of tools and peer-reviewed databases that are developed and supported by the National Institute for Standards and Technology. It includes the full featured NIST MS Search Program and other spectral analysis utilities including the NIST Automated Mass Spectral Deconvolution and Identification System (AMDIS) and MS Interpreter.

The databases contain spectra, structures and extensive reference data from a number of sources including contributors, compounds measured at NIST, and spectra extracted from the literature.

The NIST Mass Spectral Library is available in four packages:

  • Full version of the NIST Library for Mass Spectrometry (NIST 14), which contains all of the items referred to above. Optional macros are available for seamless integration of the NIST Library with Agilent ChemStation and MassHunter.
  • Upgrade version of the NIST Library for Mass Spectrometry (NIST 14), which is the full version available at a significantly reduced price to anyone who provides evidence of prior ownership of NBS 98, NIST 02, NIST 05, NIST 08 or NIST 11. As in the case of the full license, optional macros are available for seamless integration of the NIST Library with Agilent ChemStation and MassHunter.
  • NIST GC Methods/Retention Index Database , 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.

Save Money with a NIST 14 Mass Spectral Library Upgrade

NIST 14 upgrades are complete databases, and are available to anyone who has prior ownership of NBS 98, NIST 02, NIST 05, NIST 08 or NIST 11.

Click here to order the Upgrade Version NIST/EPA/NIH (NIST 14) Mass Spectrometry Database…

Before we deliver your software, via FTP, DVD OR CD’s, we will ask for a screen capture to verify ownership. An easy way is to open MS Search, Click Help, go to About NIST, and do CTL Print screen. An example may be found at

We also provide third party software that enhances the performance and capabilities of the NIST Library.

  • TSS Unity Universal Reporting Software is an instrument-independent universal GCMS and LCMS data reporting and quantitation package. It extracts chromatographic peaks from the high background normally associated with LCMS analyses, which can be submitted to the NIST library for identification. It is very useful for laboratories that perform identification and quantitation with a number of different makes and models of mass spectrometers.
  • Mass Mountaineer a toolbox of functions including target compound identification, elemental composition determination, mass defect plots, calculation and matching of isotope profiles, and classification via chemometrics. Mass Mountaineer integrates directly with the NIST Library. It is used frequently by users who seek to identify unknowns or find target compounds.
  • Mass Spec Calculator Pro allows you to draw chemical structures, fragment them on screen using manual or automated routines to predict spectra, and compare predicted fragmentations with observed mass spectra, and more…
  • AnalyzerPro by SpectralWorks AnalyzerPro is a mass spectrometry data mining software package, optimized to remove the manual overhead from the qualitative analysis process. With its improved deconvolution processing algorithm (in some cases over 75% faster), its new quantitation viewer and improved support for high resolution accurate mass data, there is no better software for your mass spectrometry data analysis.