The NIST Mass Spectrometry Data Center, a Group in the Biomolecular Measurement Division (BMD), develops evaluated mass spectral libraries along with software tools to aid the use of this data. These products are designed to assist compound identification by providing reference 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 Center is located on the NIST main campus in Gaithersburg, MD.
We collaborate with many commercial, government and academic entities in an effort to better provide high-quality reference data and software products for mass spectrometrists.
MASS SPECTRAL LIBRARY AND OTHER TOOLS
This site describes and provides access to mass spectral data products and updates from NIST. 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) ,MS Interpreter (for fragmentation analysis) and the Glyco Mass Calculator (for analysis of glycoforms).
NIST is developing a peptide mass spectral library as an extension of the NIST/EPA/NIH Mass Spectral Library. The purpose of the library is to provide peptide reference data for laboratories employing mass spectrometry-based proteomics methods for protein analysis. Mass spectral libraries identify these compounds in a more sensitive and robust manner than alternative methods. These databases are freely available for testing and development of new applications.