{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,27]],"date-time":"2026-02-27T07:20:18Z","timestamp":1772176818785,"version":"3.50.1"},"reference-count":14,"publisher":"Oxford University Press (OUP)","issue":"13","license":[{"start":{"date-parts":[[2016,12,28]],"date-time":"2016-12-28T00:00:00Z","timestamp":1482883200000},"content-version":"vor","delay-in-days":1017,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/3.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2014,7,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Summary: Current tools for liquid chromatography and mass spectrometry for metabolomic data cover a limited number of processing steps, whereas online tools are hard to use in a programmable fashion. This article introduces the Metabolite Automatic Identification Toolkit (MAIT) package, which makes it possible for users to perform metabolomic end-to-end liquid chromatography and mass spectrometry data analysis. MAIT is focused on improving the peak annotation stage and provides essential tools to validate statistical analysis results. MAIT generates output files with the statistical results, peak annotation and metabolite identification.<\/jats:p>\n               <jats:p>Availability and implementation: \u00a0http:\/\/b2slab.upc.edu\/software-and-downloads\/metabolite-automatic-identification-toolkit\/ .<\/jats:p>\n               <jats:p>Contact: \u00a0francesc.fernandez.albert@upc.edu<\/jats:p>\n               <jats:p>Supplementary information: \u00a0Supplementary data are available at Bioinformatics online<\/jats:p>","DOI":"10.1093\/bioinformatics\/btu136","type":"journal-article","created":{"date-parts":[[2014,3,19]],"date-time":"2014-03-19T00:29:13Z","timestamp":1395188953000},"page":"1937-1939","source":"Crossref","is-referenced-by-count":65,"title":["An R package to analyse LC\/MS metabolomic data: MAIT (Metabolite Automatic Identification Toolkit)"],"prefix":"10.1093","volume":"30","author":[{"given":"Francesc","family":"Fern\u00e1ndez-Albert","sequence":"first","affiliation":[{"name":"1 B2SLab., Department d\u2019Enginyeria de Sistemes, Autom\u00e0tica i Inform\u00e0tica Industrial, Universitat Polit\u00e8cnica de Catalunya, CIBER-BBN, Pau Gargallo, 5, 08028 Barcelona, 2 Biomarkers & Nutrimetabolomic Lab., Department of Nutrition and Food Science-XaRTA, INSA, Faculty of Pharmacy, Food and Nutrition Torribera Campus, University of Barcelona, Av. Prat de la Riba 171, 08921, Sta Coloma de Gramenet, and 3 INGENIO\u2013CONSOLIDER Program, FUN-C-Food CSD2007-063, Av Joan XXIII s\/n 08028, Barcelona, Spain"},{"name":"1 B2SLab., Department d\u2019Enginyeria de Sistemes, Autom\u00e0tica i Inform\u00e0tica Industrial, Universitat Polit\u00e8cnica de Catalunya, CIBER-BBN, Pau Gargallo, 5, 08028 Barcelona, 2 Biomarkers & Nutrimetabolomic Lab., Department of Nutrition and Food Science-XaRTA, INSA, Faculty of Pharmacy, Food and Nutrition Torribera Campus, University of Barcelona, Av. Prat de la Riba 171, 08921, Sta Coloma de Gramenet, and 3 INGENIO\u2013CONSOLIDER Program, FUN-C-Food CSD2007-063, Av Joan XXIII s\/n 08028, Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rafael","family":"Llorach","sequence":"additional","affiliation":[{"name":"1 B2SLab., Department d\u2019Enginyeria de Sistemes, Autom\u00e0tica i Inform\u00e0tica Industrial, Universitat Polit\u00e8cnica de Catalunya, CIBER-BBN, Pau Gargallo, 5, 08028 Barcelona, 2 Biomarkers & Nutrimetabolomic Lab., Department of Nutrition and Food Science-XaRTA, INSA, Faculty of Pharmacy, Food and Nutrition Torribera Campus, University of Barcelona, Av. Prat de la Riba 171, 08921, Sta Coloma de Gramenet, and 3 INGENIO\u2013CONSOLIDER Program, FUN-C-Food CSD2007-063, Av Joan XXIII s\/n 08028, Barcelona, Spain"},{"name":"1 B2SLab., Department d\u2019Enginyeria de Sistemes, Autom\u00e0tica i Inform\u00e0tica Industrial, Universitat Polit\u00e8cnica de Catalunya, CIBER-BBN, Pau Gargallo, 5, 08028 Barcelona, 2 Biomarkers & Nutrimetabolomic Lab., Department of Nutrition and Food Science-XaRTA, INSA, Faculty of Pharmacy, Food and Nutrition Torribera Campus, University of Barcelona, Av. Prat de la Riba 171, 08921, Sta Coloma de Gramenet, and 3 INGENIO\u2013CONSOLIDER Program, FUN-C-Food CSD2007-063, Av Joan XXIII s\/n 08028, Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Cristina","family":"Andr\u00e9s-Lacueva","sequence":"additional","affiliation":[{"name":"1 B2SLab., Department d\u2019Enginyeria de Sistemes, Autom\u00e0tica i Inform\u00e0tica Industrial, Universitat Polit\u00e8cnica de Catalunya, CIBER-BBN, Pau Gargallo, 5, 08028 Barcelona, 2 Biomarkers & Nutrimetabolomic Lab., Department of Nutrition and Food Science-XaRTA, INSA, Faculty of Pharmacy, Food and Nutrition Torribera Campus, University of Barcelona, Av. Prat de la Riba 171, 08921, Sta Coloma de Gramenet, and 3 INGENIO\u2013CONSOLIDER Program, FUN-C-Food CSD2007-063, Av Joan XXIII s\/n 08028, Barcelona, Spain"},{"name":"1 B2SLab., Department d\u2019Enginyeria de Sistemes, Autom\u00e0tica i Inform\u00e0tica Industrial, Universitat Polit\u00e8cnica de Catalunya, CIBER-BBN, Pau Gargallo, 5, 08028 Barcelona, 2 Biomarkers & Nutrimetabolomic Lab., Department of Nutrition and Food Science-XaRTA, INSA, Faculty of Pharmacy, Food and Nutrition Torribera Campus, University of Barcelona, Av. Prat de la Riba 171, 08921, Sta Coloma de Gramenet, and 3 INGENIO\u2013CONSOLIDER Program, FUN-C-Food CSD2007-063, Av Joan XXIII s\/n 08028, Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Alexandre","family":"Perera","sequence":"additional","affiliation":[{"name":"1 B2SLab., Department d\u2019Enginyeria de Sistemes, Autom\u00e0tica i Inform\u00e0tica Industrial, Universitat Polit\u00e8cnica de Catalunya, CIBER-BBN, Pau Gargallo, 5, 08028 Barcelona, 2 Biomarkers & Nutrimetabolomic Lab., Department of Nutrition and Food Science-XaRTA, INSA, Faculty of Pharmacy, Food and Nutrition Torribera Campus, University of Barcelona, Av. Prat de la Riba 171, 08921, Sta Coloma de Gramenet, and 3 INGENIO\u2013CONSOLIDER Program, FUN-C-Food CSD2007-063, Av Joan XXIII s\/n 08028, Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"286","published-online":{"date-parts":[[2014,3,17]]},"reference":[{"key":"2023012711180371700_btu136-B1","doi-asserted-by":"crossref","first-page":"1339","DOI":"10.1093\/bioinformatics\/btr138","article-title":"AStream: an R package for annotating LC\/MS metabolomic data","volume":"27","author":"Alonso","year":"2011","journal-title":"Bioinformatics"},{"key":"2023012711180371700_btu136-B2","doi-asserted-by":"crossref","first-page":"155","DOI":"10.1007\/s11306-006-0029-z","article-title":"Ab initio\n               prediction of metabolic networks using Fourier transform mass spectrometry data","volume":"2","author":"Breitling","year":"2006","journal-title":"Metabolomics"},{"key":"2023012711180371700_btu136-B3","doi-asserted-by":"crossref","first-page":"1108","DOI":"10.1093\/bioinformatics\/btr079","article-title":"Automated workflows for accurate mass-based putative metabolite identification in lc\/ms-derived metabolomic datasets","volume":"27","author":"Brown","year":"2011","journal-title":"Bioinformatics"},{"key":"2023012711180371700_btu136-B4","doi-asserted-by":"crossref","DOI":"10.1007\/978-0-387-84858-7","volume-title":"The Elements of Statistical Learning","author":"Hastie","year":"2009","edition":"2 edn"},{"key":"2023012711180371700_btu136-B5","doi-asserted-by":"crossref","first-page":"634","DOI":"10.1093\/bioinformatics\/btk039","article-title":"MZmine: toolbox for processing and visualization of mass spectrometry based molecular profile data","volume":"22","author":"Katajamaa","year":"2006","journal-title":"Bioinformatics"},{"key":"2023012711180371700_btu136-B6","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1021\/ac202450g","article-title":"CAMERA: An Integrated Strategy for Compound Spectra Extraction and Annotation of Liquid Chromatography\/Mass Spectrometry Data Sets","volume":"84","author":"Kuhl","year":"2012","journal-title":"Analytical Chemistry"},{"key":"2023012711180371700_btu136-B7","doi-asserted-by":"crossref","first-page":"395","DOI":"10.1186\/1471-2105-11-395","article-title":"MZmine 2: modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data","volume":"11","author":"Pluskal","year":"2010","journal-title":"BMC Bioinformatics"},{"key":"2023012711180371700_btu136-B8","doi-asserted-by":"crossref","first-page":"14332","DOI":"10.1021\/bi0480335","article-title":"Assignment of endogenous substrates to enzymes by global metabolite profiling","volume":"43","author":"Saghatelian","year":"2004","journal-title":"Biochemistry"},{"key":"2023012711180371700_btu136-B9","doi-asserted-by":"crossref","first-page":"2786","DOI":"10.1021\/ac2000994","article-title":"PeakML\/mzMatch: a file format, Java library, R library, and tool-chain for mass spectrometry data analysis","volume":"83","author":"Scheltema","year":"2011","journal-title":"Anal. 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