論文

査読有り
2019年

Mass spectrometry data repository enhances novel metabolite discoveries with advances in computational metabolomics

Metabolites
  • Tsugawa H
  • ,
  • Satoh A
  • ,
  • Uchino H
  • ,
  • Cajka T
  • ,
  • Arita M
  • ,
  • Arita M

9
6
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.3390/metabo9060119
出版者・発行元
Metabolites

© 2019 Metabolites. All rights reserved. Mass spectrometry raw data repositories, including Metabolomics Workbench and MetaboLights, have contributed to increased transparency in metabolomics studies and the discovery of novel insights in biology by reanalysis with updated computational metabolomics tools. Herein, we reanalyzed the previously published lipidomics data from nine algal species, resulting in the annotation of 1437 lipids achieving a 40% increase in annotation compared to the previous results. Specifically, diacylglyceryl-carboxyhydroxy-methylcholine (DGCC) in Pavlova lutheri and Pleurochrysis carterae, glucuronosyldiacylglycerol (GlcADG) in Euglena gracilis, and P. carterae, phosphatidylmethanol (PMeOH) in E. gracilis, and several oxidized phospholipids (oxidized phosphatidylcholine, OxPC; phosphatidylethanolamine, OxPE; phosphatidylglycerol, OxPG; phosphatidylinositol, OxPI) in Chlorella variabilis were newly characterized with the enriched lipid spectral databases. Moreover, we integrated the data from untargeted and targeted analyses from data independent tandem mass spectrometry (DIA-MS/MS) acquisition, specifically the sequential window acquisition of all theoretical fragment-ion MS/MS (SWATH-MS/MS) spectra, to increase the lipidomic annotation coverage. After the creation of a global library of precursor and diagnostic ions of lipids by the MS-DIAL untargeted analysis, the co-eluted DIA-MS/MS spectra were resolved in MRMPROBS targeted analysis by tracing the specific product ions involved in acyl chain compositions. Our results indicated that the metabolite quantifications based on DIA-MS/MS chromatograms were somewhat inferior to the MS1-centric quantifications, while the annotation coverage outperformed those of the untargeted analysis of the data dependent and DIA-MS/MS data. Consequently, integrated analyses of untargeted and targeted approaches are necessary to extract the maximum amount of metabolome information, and our results showcase the value of data repositories for the discovery of novel insights in lipid biology.

リンク情報
DOI
https://doi.org/10.3390/metabo9060119
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000475294600015&DestApp=WOS_CPL
共同研究・競争的資金等の研究課題
「リポクオリティ」領域研究の国際連携
共同研究・競争的資金等の研究課題
「リポクオリティ」領域研究の推進
URL
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85070675187&origin=inward
ID情報
  • DOI : 10.3390/metabo9060119
  • ISSN : 2218-1989
  • Web of Science ID : WOS:000475294600015

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