[Dedicated to Prof. T. Okada and Prof. T. Nishioka: data science in chemistry]Product Ion Spectrum-based Partial Annotation of Metabolites Using Regular Expression of MS/MS Spectrum

Abstract

Partial annotation of metabolite structures based on a product ion spectrum acquired by tandem mass spectrometry (MS/MS) has been a technical bottleneck in metabolomics. Regular expression of MS/MS data using a text representation of an MS/MS spectrum is an approach to search for structurally similar metabolites. The regular expression was also applied to describe spectral motifs for partial annotation and characterization of metabolite structures using the corresponding ontology codes such as produced by ChEBI.