A Cheminformatics Approach to Characterize Metabolomes in Stable-isotope-labeled Organisms

Overview

Journal Nat Methods

Specialties Biomedical Engineering
Pathology

Date 2019 Mar 30

PMID 30923379

Citations 100

Authors

Hiroshi Tsugawa

Ryo Nakabayashi

Tetsuya Mori

Yutaka Yamada

Mikiko Takahashi

Amit Rai

Ryosuke Sugiyama

Hiroyuki Yamamoto

Taiki Nakaya

Mami Yamazaki

Rik Kooke

Johanna A Bac-Molenaar

Nihal Oztolan-Erol

Joost J B Keurentjes

Masanori Arita

Kazuki Saito

Affiliations

Soon will be listed here.

Abstract

We report a computational approach (implemented in MS-DIAL 3.0; http://prime.psc.riken.jp/) for metabolite structure characterization using fully C-labeled and non-labeled plants and LC-MS/MS. Our approach facilitates carbon number determination and metabolite classification for unknown molecules. Applying our method to 31 tissues from 12 plant species, we assigned 1,092 structures and 344 formulae to 3,604 carbon-determined metabolite ions, 69 of which were found to represent structures currently not listed in metabolome databases.

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