1. A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms.
- Author
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Tsugawa H, Nakabayashi R, Mori T, Yamada Y, Takahashi M, Rai A, Sugiyama R, Yamamoto H, Nakaya T, Yamazaki M, Kooke R, Bac-Molenaar JA, Oztolan-Erol N, Keurentjes JJB, Arita M, and Saito K
- Subjects
- Carbon Isotopes, Chromatography, Liquid, Databases, Factual, Isotope Labeling, Mass Spectrometry, Metabolomics, Plant Leaves, Plant Roots, Plant Stems, Software, Species Specificity, Tandem Mass Spectrometry, Computational Biology methods, Genes, Plant, Metabolome, Plant Proteins metabolism, Plants metabolism
- Abstract
We report a computational approach (implemented in MS-DIAL 3.0; http://prime.psc.riken.jp/) for metabolite structure characterization using fully
13 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.- Published
- 2019
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