MetaboAnalyst 5.0: narrowing the gap between raw spectra and functional insights

Since its first release over a decade ago, the MetaboAnalyst web-based platform has become widely used for comprehensive metabolomics data analysis and interpretation. Here we introduce MetaboAnalyst version 5.0, aiming to narrow the gap from raw data to functional insights for global metabolomics b...

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Autores principales: Pang, Zhiqiang, Chong, Jasmine, Zhou, Guangyan, de Lima Morais, David Anderson, Chang, Le, Barrette, Michel, Gauthier, Carol, Jacques, Pierre-Étienne, Li, Shuzhao, Xia, Jianguo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8265181/
https://www.ncbi.nlm.nih.gov/pubmed/34019663
http://dx.doi.org/10.1093/nar/gkab382
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author Pang, Zhiqiang
Chong, Jasmine
Zhou, Guangyan
de Lima Morais, David Anderson
Chang, Le
Barrette, Michel
Gauthier, Carol
Jacques, Pierre-Étienne
Li, Shuzhao
Xia, Jianguo
author_facet Pang, Zhiqiang
Chong, Jasmine
Zhou, Guangyan
de Lima Morais, David Anderson
Chang, Le
Barrette, Michel
Gauthier, Carol
Jacques, Pierre-Étienne
Li, Shuzhao
Xia, Jianguo
author_sort Pang, Zhiqiang
collection PubMed
description Since its first release over a decade ago, the MetaboAnalyst web-based platform has become widely used for comprehensive metabolomics data analysis and interpretation. Here we introduce MetaboAnalyst version 5.0, aiming to narrow the gap from raw data to functional insights for global metabolomics based on high-resolution mass spectrometry (HRMS). Three modules have been developed to help achieve this goal, including: (i) a LC–MS Spectra Processing module which offers an easy-to-use pipeline that can perform automated parameter optimization and resumable analysis to significantly lower the barriers to LC-MS1 spectra processing; (ii) a Functional Analysis module which expands the previous MS Peaks to Pathways module to allow users to intuitively select any peak groups of interest and evaluate their enrichment of potential functions as defined by metabolic pathways and metabolite sets; (iii) a Functional Meta-Analysis module to combine multiple global metabolomics datasets obtained under complementary conditions or from similar studies to arrive at comprehensive functional insights. There are many other new functions including weighted joint-pathway analysis, data-driven network analysis, batch effect correction, merging technical replicates, improved compound name matching, etc. The web interface, graphics and underlying codebase have also been refactored to improve performance and user experience. At the end of an analysis session, users can now easily switch to other compatible modules for a more streamlined data analysis. MetaboAnalyst 5.0 is freely available at https://www.metaboanalyst.ca.
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spelling pubmed-82651812021-07-09 MetaboAnalyst 5.0: narrowing the gap between raw spectra and functional insights Pang, Zhiqiang Chong, Jasmine Zhou, Guangyan de Lima Morais, David Anderson Chang, Le Barrette, Michel Gauthier, Carol Jacques, Pierre-Étienne Li, Shuzhao Xia, Jianguo Nucleic Acids Res Web Server Issue Since its first release over a decade ago, the MetaboAnalyst web-based platform has become widely used for comprehensive metabolomics data analysis and interpretation. Here we introduce MetaboAnalyst version 5.0, aiming to narrow the gap from raw data to functional insights for global metabolomics based on high-resolution mass spectrometry (HRMS). Three modules have been developed to help achieve this goal, including: (i) a LC–MS Spectra Processing module which offers an easy-to-use pipeline that can perform automated parameter optimization and resumable analysis to significantly lower the barriers to LC-MS1 spectra processing; (ii) a Functional Analysis module which expands the previous MS Peaks to Pathways module to allow users to intuitively select any peak groups of interest and evaluate their enrichment of potential functions as defined by metabolic pathways and metabolite sets; (iii) a Functional Meta-Analysis module to combine multiple global metabolomics datasets obtained under complementary conditions or from similar studies to arrive at comprehensive functional insights. There are many other new functions including weighted joint-pathway analysis, data-driven network analysis, batch effect correction, merging technical replicates, improved compound name matching, etc. The web interface, graphics and underlying codebase have also been refactored to improve performance and user experience. At the end of an analysis session, users can now easily switch to other compatible modules for a more streamlined data analysis. MetaboAnalyst 5.0 is freely available at https://www.metaboanalyst.ca. Oxford University Press 2021-05-21 /pmc/articles/PMC8265181/ /pubmed/34019663 http://dx.doi.org/10.1093/nar/gkab382 Text en © The Author(s) 2021. Published by Oxford University Press on behalf of Nucleic Acids Research. https://creativecommons.org/licenses/by/4.0/This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) ), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Web Server Issue
Pang, Zhiqiang
Chong, Jasmine
Zhou, Guangyan
de Lima Morais, David Anderson
Chang, Le
Barrette, Michel
Gauthier, Carol
Jacques, Pierre-Étienne
Li, Shuzhao
Xia, Jianguo
MetaboAnalyst 5.0: narrowing the gap between raw spectra and functional insights
title MetaboAnalyst 5.0: narrowing the gap between raw spectra and functional insights
title_full MetaboAnalyst 5.0: narrowing the gap between raw spectra and functional insights
title_fullStr MetaboAnalyst 5.0: narrowing the gap between raw spectra and functional insights
title_full_unstemmed MetaboAnalyst 5.0: narrowing the gap between raw spectra and functional insights
title_short MetaboAnalyst 5.0: narrowing the gap between raw spectra and functional insights
title_sort metaboanalyst 5.0: narrowing the gap between raw spectra and functional insights
topic Web Server Issue
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8265181/
https://www.ncbi.nlm.nih.gov/pubmed/34019663
http://dx.doi.org/10.1093/nar/gkab382
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