title: MetSign: a computational platform for high-resolution mass spectrometry-based metabolomics.
abstract: Data analysis in metabolomics is currently a major challenge, particularly when large sample sets are analyzed. Herein, we present a novel computational platform entitled MetSign for high-resolution mass spectrometry-based metabolomics. By converting the instrument raw data into mzXML format as its input data, MetSign provides a suite of bioinformatics tools to perform raw data deconvolution, metabolite putative assignment, peak list alignment, normalization, statistical significance tests, unsupervised pattern recognition, and time course analysis. MetSign uses a modular design and an interactive visual data mining approach to enable efficient extraction of useful patterns from data sets. Analysis steps, designed as containers, are presented with a wizard for the user to follow analyses. Each analysis step might contain multiple analysis procedures and/or methods and serves as a pausing point where users can interact with the system to review the results, to shape the next steps, and to return to previous steps to repeat them with different methods or parameter settings. Analysis of metabolite extract of mouse liver with spiked-in acid standards shows that MetSign outperforms the existing publically available software packages. MetSign has also been successfully applied to investigate the regulation and time course trajectory of metabolites in hepatic liver.
authors.affiliation: Department of Chemistry, University of Louisville, Louisville, Kentucky 40292, USA.
authors.forename: Xiaoli
authors.initials: X
authors.lastname: Wei
authors.forename: Wenlong
authors.initials: W
authors.lastname: Sun
authors.forename: Xue
authors.initials: X
authors.lastname: Shi
authors.forename: Imhoi
authors.initials: I
authors.lastname: Koo
authors.forename: Bing
authors.initials: B
authors.lastname: Wang
authors.forename: Jun
authors.initials: J
authors.lastname: Zhang
authors.forename: Xinmin
authors.initials: X
authors.lastname: Yin
authors.forename: Yunan
authors.initials: Y
authors.lastname: Tang
authors.forename: Bogdan
authors.initials: B
authors.lastname: Bogdanov
authors.forename: Seongho
authors.initials: S
authors.lastname: Kim
authors.forename: Zhanxiang
authors.initials: Z
authors.lastname: Zhou
authors.forename: Craig
authors.initials: C
authors.lastname: McClain
authors.forename: Xiang
authors.initials: X
authors.lastname: Zhang
mesh_terms: D000818:Animals; D019295:Computational Biology; D008099:Liver / Q000378:metabolism; D008297:Male; D013058:Mass Spectrometry; D055432:Metabolomics / Q000379:methods*; D051379:Mice; D008810:Mice, Inbred C57BL; D044967:Serum / Q000378:metabolism; D012984:Software