Applying Tandem Mass Spectral Libraries for Solving the Critical Assessment of Small Molecule Identification (CASMI) LC/MS Challenge 2012.

ABSTRACT: The "Critical Assessment of Small Molecule Identification" (CASMI) contest was aimed in testing strategies for small molecule identification that are currently available in the experimental and computational mass spectrometry community. We have applied tandem mass spectral library search to solve Category 2 of the CASMI Challenge 2012 (best identification for high resolution LC/MS data). More than 230,000 tandem mass spectra part of four well established libraries (MassBank, the collection of tandem mass spectra of the "NIST/NIH/EPA Mass Spectral Library 2012", METLIN, and the 'Wiley Registry of Tandem Mass Spectral Data, MSforID') were searched. The sample spectra acquired in positive ion mode were processed. Seven out of 12 challenges did not produce putative positive matches, simply bec

SUBMITTER: Oberacher H 

PROVIDER: S-EPMC3901269 | biostudies-literature | 2013 Apr

REPOSITORIES: biostudies-literature