Libraries, Tools, Service

This site provides information and access to NIST mass spectral data products. A variety of data products are available, including EI and tandem MS libraries (small molecule and peptide), a GC retention index collection as well as certain freely available, specialized spectral libraries. Freely available data analysis tools include AMDIS (Automated Mass Spectral Deconvolution and Identification System for GC/MS), the Mass Spectrum Interpreter (connects chemical structures with mass spectra), and the Mass Spectral Digitizer Program. Also available is a fully functional, version of NIST MS Search Program v.2.3 with a small demonstration library.



  • Mass Spectrum Interpreter 2023 Release (v.3.4.5). Information and downloads for version 3.4 of this program which connects mass spectral peaks to their probable chemical structure origin (EI and MS/MS, both nominal and accurate mass).
  • NIST MS Software and Data - updates, demo, documentation, MSPepSearch, Lib2NIST, RUS libraries and support programs.
  • AMDIS – computer program that extracts spectra for individual components in a GC/MS data file (Instructions for using AMDIS with MS Search – 11-25-2019 Release
  • Mass Spectrum Digitizer Program – a tutorial on how to use the program (includes program download) that allows the digitization of graphical spectra
  • The NIST Glyco Mass Calculator - a tool to aid in the analysis of glycoforms
  • DIMEDR - A Novel Algorithm for Agglomerating Incongruent LC-MS Metabolomics Datasets.
  • MS_Piano (New, 2021) - A new software tool for annotating peaks in collision induced dissociation (CID) tandem mass spectra of peptides and N-glycopeptides.

Other Products and Services

Interlaboratory Study

chemdata/start.txt · Last modified: 2024/04/26 11:57 (external edit)

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