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

Manor Askenazi*, Michal Linial

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


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: The system is free, open to all and does not require registration of any sort.

Original languageAmerican English
Pages (from-to)W505-W510
JournalNucleic Acids Research
Issue numberSUPPL. 2
StatePublished - 1 Jul 2011


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