ARISTO: ontological classification of small molecules by electron ionization-mass spectrometry.

ABSTRACT: Gas chromatography-mass spectrometry (GC-MS) acquisitions routinely yield hundreds to thousands of Electron Ionization (EI) mass spectra. The chemical identification of these spectra typically involves a search protocol that seeks an exact match to a reference spectrum. Reference spectra are found in comprehensive libraries of small molecule EI spectra curated by commercial and public entities. We developed ARISTO (Automatic Reduction of Ion Spectra To Ontology), a webtool, which provides information regarding the general chemical nature of the compound underlying an input EI mass spectrum. Importantly, ARISTO can provide such annotation without necessitating an exact match to a specific compound. ARISTO provides assignments to a subset of the ChEBI (Chemical Entities of Biological Interes

SUBMITTER: Askenazi M 

PROVIDER: S-EPMC3125788 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature