Development of a practical metabolite identification technique for non-targeted metabolomics

Tairo Ogura, Takeshi Bamba, Eiichiro Fukusaki

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Metabolite identification is one of the major challenges of non-targeted metabolomics involving liquid chromatography coupled with mass spectrometry (LC-MS). Compound databases contain enormous numbers of records, which makes compound identification difficult in practice because each search will return a large number of candidates. We therefore developed a practical compound identification system using LC-MS with high mass accuracy and MSn capability, combined with a compound database. A large number of candidates were evaluated by score calculation based on a combination of formulae and spectral assignments. Here, we demonstrate this method using green tea extract as a model sample. We applied our approach to predict the structures of compounds of interest, and the correct identification of several candidates was confirmed by comparisons to analysis of chemical standards.

Original languageEnglish
Pages (from-to)73-79
Number of pages7
JournalJournal of Chromatography A
Volume1301
DOIs
Publication statusPublished - Aug 2 2013
Externally publishedYes

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Metabolomics
Liquid chromatography
Metabolites
Liquid Chromatography
Mass spectrometry
Mass Spectrometry
Databases
Tea
Identification (control systems)

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry
  • Biochemistry
  • Organic Chemistry

Cite this

Development of a practical metabolite identification technique for non-targeted metabolomics. / Ogura, Tairo; Bamba, Takeshi; Fukusaki, Eiichiro.

In: Journal of Chromatography A, Vol. 1301, 02.08.2013, p. 73-79.

Research output: Contribution to journalArticle

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