NIST Libraries and Software

DOI: 10.18434/T4H594

New software and demo library can be found here:

New release of the NIST Library of Tandem Mass Spectra is now available. Read more...

(March 2023 Release)

MS Interpreter (read more...) is a tool that enables the analysis of mass spectra based on the chemical structure of the underlying compound and the chemical formulas of its fragment ions. Now works for high and low mass accuracy spectra.

AMDIS - computer program that extracts spectra for individual components in a GC/MS data file.

This MS PepSearch program was developed for batch processing of both proteomics and metabolomics data, in which hundreds or thousands of unknown tandem mass spectra can be processed in a single run.

Lib2NIST is tool for building and format conversion of NIST MS libraries.

• Glycopeptide Mass Spectral Library (HCD) of Human IgG1 mAb Drugs
  available for download
• Glycan library can be downloaded from here
• Online access to Glycan Library is also available

• 3 GC/MS Libraries available for download (readable by NISTMS EI software).
• We have provided 8 library files of recurring tandem mass spectra found in NIST Human Plasma/Serum and Urine reference materials that may have not been identified by NIST libraries, most of which are partly identified using NIST Hybrid Search methods (readable by NISTMS MS/MS software).

• MS Library of Oligosaccharides in NIST Human Milk SRM 1953
  (readable by NISTMS MS/MS software)
  Creating a Mass Spectral Reference Library for Oligosaccharides in Human Milk
  C.A. Remoroza et al., 2018
  https://DOI: 10.1021/acs.analchem.8b01176
  Read more and download...>

• A Mass Spectral Library of Acylcarnitines Derived from Human Urine
  (readable by NISTMS MS/MS software)
  Xinjian Yan et al., 2020
  https://doi.org/10.1021/acs.analchem.0c00129
  Read more and download...>

• MS Library of Free Oligosaccharides in Milk from a Variety of Mammals
  (readable by NISTMS MS/MS software)
  Increasing the Coverage of a Mass Spectral Library of Milk Oligosaccharides using a Hybrid-search-based Bootstrapping Method and Milks from a Wide Variety of Mammals
  C.A. Remoroza et al., 2020
  https://doi.org/10.1021/acs.analchem.0c00342
  Read more and download...>

• Glycopeptide Abundance Distribution Spectra (GADS) Software and Libraries
  Representing and Comparing Site-Specific Glycan Abundance Distributions of Glycoproteins
  C.A. Remoroza et al., 2021
  https://pubs.acs.org/doi/10.1021/acs.jproteome.1c00442
  Read more and download...>

• Libraries of Human Milk Glycopeptides
  Mass Spectra Library-Based Methods for Analysis of Site-specific N-Glycosylation Applied to Human Milk Proteins.
  C.A. Remoroza et al., 2022
  https://doi.org/10.1021/acs.jproteome.1c00442
  Read more and download...>

• SARS-CoV-2 Spike Protein Glycopeptides
  Determining Site-Specific Glycan Profiles of Recombinant SARS-CoV-2 Spike Proteins from Multiple Sources.
  M.C. Burke et al., 2023
  https://pubs.acs.org/doi/full/10.1021/acs.jproteome.3c00271
  Read more and download...>