title: 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 Interest) dictionary, an ontology, which aims to cover biologically relevant small molecules. Our system takes as input a mass spectrum represented as a series of mass and intensity pairs; the system returns a graphical representation of the supported ontology as well as a detailed table of suggested annotations along with their associated statistical evidence. ARISTO is accessible at this URL: http://www.ionspectra.org/aristo. The system is free, open to all and does not require registration of any sort.
authors.affiliation: Sudarsky Center for Computational Biology, Department of Biological Chemistry, Hebrew University of Jerusalem, Israel. manoras@cs.huji.ac.il
authors.forename: Manor
authors.initials: M
authors.lastname: Askenazi
authors.forename: Michal
authors.initials: M
authors.lastname: Linial
mesh_terms: D020407:Internet; D054852:Small Molecule Libraries / Q000737:chemistry*; D012984:Software; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*
chemical_list: D054852:Small Molecule Libraries