GC/MS based metabolomics: development of a data mining system for metabolite identification by using soft independent modeling of class analogy (SIMCA).

Abstract:

BACKGROUND:The goal of metabolomics analyses is a comprehensive and systematic understanding of all metabolites in biological samples. Many useful platforms have been developed to achieve this goal. Gas chromatography coupled to mass spectrometry (GC/MS) is a well-established analytical method in metabolomics study, and 200 to 500 peaks are routinely observed with one biological sample. However, only ~100 metabolites can be identified, and the remaining peaks are left as "unknowns". RESULT:We present an algorithm that acquires more extensive metabolite information. Pearson's product-moment correlation coefficient and the Soft Independent Modeling of Class Analogy (SIMCA) method were combined to automatically identify and annotate unknown peaks, which tend to be missed in routine studies that employ manual processing. CONCLUSIONS:Our data mining system can offer a wealth of metabolite information quickly and easily, and it provides new insights, particularly into food quality evaluation and prediction.

journal_name

BMC Bioinformatics

journal_title

BMC bioinformatics

authors

Tsugawa H,Tsujimoto Y,Arita M,Bamba T,Fukusaki E

doi

10.1186/1471-2105-12-131

subject

Has Abstract

pub_date

2011-05-04 00:00:00

pages

131

issn

1471-2105

pii

1471-2105-12-131

journal_volume

12

pub_type

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