|
||
|
Location: Home |
MET-COFEI: A Novel Gas Chromatography-Mass Spectrometry Data Processing Platform for Metabolite Compound Feature Extraction and IdentificationWenchao Zhang, Junil Chang, Zhentian Lei, David Huhman, Lloyd W. Sumner, and Patrick X. Zhao Plant Biology Division, The Samuel Roberts Noble Foundation, 2510 Sam Noble Parkway, Ardmore, OK 73401, USA Accurate and automated metabolite-associated pure spectrum extraction, and then the downstream library searching, alignment, and quantification are critical yet challenging analysis steps in large-scale gas chromatography/mass spectrometry (GC/MS)-based untargeted metabolomics. We developed a novel GC/MS data processing and analysis platform, MET-COFEI(METabolite COmpound Feature Extraction and Identification). MET-COFEI detects and clusters chromatograph peak features for each metabolite compound by first comprehensively evaluating retention time and peak shape criteria and then identify the compound by searching the reconstructed compound’s pure spectrum against an user-specific mass spectrum library. MET-COFEI integrates a series of innovative approaches, including novel mass trace based extracted-ion chromatogram (EIC) extraction, continuous wavelet transform (CWT)-based peak detection. We have also developed a new alignment algorithm that uses the constructed compound-associated spectrum instead of individual peaks to align the same metabolite compound across samples, which is expected to result in a more confident and comprehensive compound-associated peak information for downstream analyses. MET-COFEI has been systematically tested on a series of GC/MS profiles of mixed standards at different concentrations as well as real untargeted GC/MS plant metabolomics data. MET-COFEI provides a very excellent performance in detected chromatographic peaks when compared with other open-source software. MET-COFEI support batch and parallel mode to run large scale GC-MS data set. Additionally, we also developed a series LC-MS data processing tools: MET-COFEA and MET-XAlign, which, together with MET-COFEI can provide a more comprehensively biological insight for mass spectrometry based metabolomics data. |
© Copyright 2013, the Samuel Roberts Noble Foundation, Inc. Developed by The Zhao Lab |