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ID TSE1330
Title Automation of chemical assignment for identifying molecular formula of S-containing metabolites by combining metabolomics and chemoinformatics with 34S labeling
Description Introduction

Sulfur-containing metabolites (S-metabolites) in organisms including plants have unique benefits to humans. So far, few analytical methods have explored such metabolites.

We aimed to develop an automatic chemically assigning platform by metabolomics and chemoinformatics with 34S labeling to identify the molecular formula of S-metabolites.

We identified 35 molecular formulae for known S-metabolites and characterized 72 for unknown. Chemoinformatics required around 1.5 min to analyze a pair of the non-labeled and 34S-labeled data of the organ.

In this study, we developed an automation platform for automatically identifying the presence of S-metabolites. We identified the molecular formula of known S-metabolites, which are accessible in free databases, together with that of unknown. This analytical method did not focus on identifying the structure of S-metabolites, but on the automatic identification of their molecular formula.

Authors Nakabayashi, R., Tsugawa, H.,Mori, T. and Saito, K.
Reference Metabolomics, November 2016, 12:168, DOI: 10.1007/s11306-016-1115-5

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