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Oxford University Press (OUP), Bioinformatics, 14(29), p. 1786-1792

DOI: 10.1093/bioinformatics/btt275

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MetPP: a computational platform for comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry-based metabolomics

This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

MOTIVATION: Due to the high complexity of metabolome, the comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (GC×GC-TOF MS) is considered as a powerful analytical platform for metabolomics study. However, the applications of GC×GC-TOF MS in metabolomics are not popular due to the lack of bioinformatics system for data analysis. RESULTS: We developed a computational platform entitled MetPP for analysis of metabolomics data acquired on a GC×GC-TOF MS system. MetPP can process peak filtering and merging, retention index matching, peak list alignment, normalization, statistical significance tests, and pattern recognition, using the peak lists deconvoluted from the instrument data as its input. The performance of MetPP software was tested with two sets of experimental data acquired in a spike-in experiment and a biomarker discovery experiment, respectively. MetPP not only correctly aligned the spiked-in metabolite standards from the experimental data, but also correctly recognized their concentration difference between sample groups. For analysis of the biomarker discovery data, a total of 15 metabolites were recognized with significant concentration difference between the sample groups and these results agree with the literature results of histological analysis, demonstrating the effectiveness of applying MetPP software for disease biomarker discovery. AVAILABILITY: The source code of MetPP is available at http://metaopen.sourceforge.net CONTACT: xiang.zhang@louisville.edu SUPPLEMENTARY INFORMATION: Supplementary Information data are available at Bioinformatics online.