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Nat Methods. 2019 Apr;16(4):295-298. doi: 10.1038/s41592-019-0358-2. Epub 2019 Mar 28.

A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms.

Author information

1
RIKEN Center for Sustainable Resource Science, Yokohama, Japan. hiroshi.tsugawa@riken.jp.
2
RIKEN Center for Integrative Medical Sciences, Yokohama, Japan. hiroshi.tsugawa@riken.jp.
3
RIKEN Center for Sustainable Resource Science, Yokohama, Japan.
4
Graduate School of Pharmaceutical Sciences, Chiba University, Chiba, Japan.
5
Human Metabolome Technologies, Inc, Tsuruoka, Japan.
6
Laboratory of Genetics, Wageningen University & Research, Wageningen, the Netherlands.
7
National Institute of Genetics, Mishima, Japan.
8
RIKEN Center for Sustainable Resource Science, Yokohama, Japan. kazuki.saito@riken.jp.
9
Graduate School of Pharmaceutical Sciences, Chiba University, Chiba, Japan. kazuki.saito@riken.jp.

Abstract

We report a computational approach (implemented in MS-DIAL 3.0; http://prime.psc.riken.jp/) for metabolite structure characterization using fully 13C-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.

PMID:
30923379
DOI:
10.1038/s41592-019-0358-2

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