What’s Happening at the NIST Mass Spectrometry Data Center?

nist-mass-spectral-library-centerBig things are always happening in Gaithersburg, Maryland, the home of the National Institute of Standards and Technology (NIST) and the NIST Mass Spectrometry Data Center.

This group within the Biomolecular Measurement Division develops evaluated mass spectral libraries to help scientists and lab workers with compound identification. Among the useful tools they provide are mass spectra for GC/MS (by electron ionization) and LC-MS/MS (by tandem mass spectrometry), as well as gas phase retention indices for GC.

The NIST Mass Spectrometry Data Center also arms mass spectrometrists with the necessary software to efficiently navigate its mass spectral libraries.

The NIST Mass Spectral Library and Other Tools

Because mass spectral libraries identify compounds in a more sensitive and robust manner than alternative methods, the databases are freely available for testing and development of new applications.

To stay abreast of industry advances, the Mass Spectrometry Data Center provides updates from NIST and access to mass spectral data products relating to EI and tandem MS libraries (small molecule and peptide), a GC retention index collection, and specialized spectral libraries.

Also available online are freely available data analysis tools such as AMDIS (Automated Mass Spectral Deconvolution and Identification System for GC/MS), the Mass Spectrum Interpreter (for fragmentation analysis), and the Glyco Mass Calculator (for analysis of glycoforms).

Peptide Library

One of the new developments underway takes advantage of previously encountered, identified, and annotated data on peptides. The NIST MS Data Center is developing a peptide mass spectral library to provide a sensitive, reliable, fast, and comprehensive resource for peptide identification.

Many of the spectra are analytical standards from Cayman Chemicals, and have never been available before in a peptide database.

As an extension of the NIST/EPA/NIH Mass Spectral Library, the peptide mass spectrum library can be used for:

  • direct peptide identification
  • validating peptides identified by sequence search programs
  • organizing and identifying recurring, unidentified spectra
  • sensitive, high-reliability detection of internal standards, biomarkers, and target proteins
  • subtracting a component from a mixture spectrum

Unlike the NIST small-molecule electron ionization library, which contains one spectrum per molecular structure, the peptide mass spectrum library reflects several different modes of fragmentation in multiple spectral libraries distinguished by ionization mode.

Different libraries are also assembled for iTRAQ-4 derivatized peptides and for phosphorylated peptides. Note that while separating libraries by animal species will reduce search times, investigators may still include several species in their searches if they prefer.

Obtaining a Mass Spectral Library

Having access to the NIST Mass Spectral Library empowers professionals with knowledge and efficiency. To receive the NIST 14 Mass Spectral Library—including customer product support—at a discounted price, visit NISTMassSpecLibrary.com.