Newly expanded for its 2014 release, NIST 2014 MS/MS Spectral
Library contains more than twice the spectra of the 2011 release at 234,284
and more than three times the number of ions at 45,298. The MS/MS search
software contains significantly improved small-molecule handling.
Key Benefits and Specifications
NIST MS/MS 2014 contains a significant number of
- New MS/MS spectra include metabolites, drugs,
peptides (biologically active peptides and all di-peptides and tryptic
tri-peptides), surfactants, contaminants, sugars, lipids, and more.
- A new MS/MS search for small molecules. Dramatically improved ability to identify compounds with a few dominant peaks-a common situation for Tandem MS. More robust scoring for spectra acquired on imperfectly tuned instruments.
- Exact Mass Search and Constraint allows searching for exact mass of a precursor using its mass or exact m/z of a product ion.
- Handling and searching up to 127 MS libraries instead of 16.
- Maximum number of spectra in a library has been increased from 786,420 to 1,048,560.
- Search for the exact or isotopic precursor mass.
- Search for exact fragment ion mass values in NIST EI and MS/MS databases.
- Import spectra from instrument data system using standard formats including mzXML, mzData, mgf, msp, dta, pkl, JCAMP, etc.
- Improved ability to identify compounds with few dominant peaks-a common situation for Tandem MS.
- Full compatibility with most recent NIST Peptide MS/MS libraries.
- Full compatibility with the Wiley Registry of Tandem MS
Data (MSforID) and the Maurer/ Wissenbach/Weber LC-MSn Library of Drugs,
Poisons, and Their Metabolites.