{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,27]],"date-time":"2026-02-27T00:23:30Z","timestamp":1772151810775,"version":"3.50.1"},"reference-count":32,"publisher":"Oxford University Press (OUP)","issue":"8","license":[{"start":{"date-parts":[[2016,10,2]],"date-time":"2016-10-02T00:00:00Z","timestamp":1475366400000},"content-version":"vor","delay-in-days":2055,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/3.0"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2011,4,15]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Motivation: The study of metabolites (metabolomics) is increasingly being applied to investigate microbial, plant, environmental and mammalian systems. One of the limiting factors is that of chemically identifying metabolites from mass spectrometric signals present in complex datasets.<\/jats:p><jats:p>Results: Three workflows have been developed to allow for the rapid, automated and high-throughput annotation and putative metabolite identification of electrospray LC-MS-derived metabolomic datasets. The collection of workflows are defined as PUTMEDID_LCMS and perform feature annotation, matching of accurate m\/z to the accurate mass of neutral molecules and associated molecular formula and matching of the molecular formulae to a reference file of metabolites. The software is independent of the instrument and data pre-processing applied. The number of false positives is reduced by eliminating the inaccurate matching of many artifact, isotope, multiply charged and complex adduct peaks through complex interrogation of experimental data.<\/jats:p><jats:p>Availability: The workflows, standard operating procedure and further information are publicly available at http:\/\/www.mcisb.org\/resources\/putmedid.html.<\/jats:p><jats:p>Contact: \u00a0warwick.dunn@manchester.ac.uk<\/jats:p>","DOI":"10.1093\/bioinformatics\/btr079","type":"journal-article","created":{"date-parts":[[2011,2,17]],"date-time":"2011-02-17T01:15:09Z","timestamp":1297905309000},"page":"1108-1112","source":"Crossref","is-referenced-by-count":176,"title":["Automated workflows for accurate mass-based putative metabolite identification in LC\/MS-derived metabolomic datasets"],"prefix":"10.1093","volume":"27","author":[{"given":"Marie","family":"Brown","sequence":"first","affiliation":[{"name":"1 School of Biomedicine, The University of Manchester, Manchester M13 9PT, 2School of Chemistry, 3Manchester Centre for Integrative Systems Biology, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester M1 7DN, UK, 4Department of Obstetrics and Gynecology, Faculty of Medicine and Dentistry, University of Alberta, 2J2.01 WMC, Edmonton AB T6G 2R7, Canada, 5The Anu Research Centre, Department of Obstetrics and Gynaecology, University College Cork, Cork University Maternity Hospital, Cork, Ireland, 6Manchester Heart Centre, Central Manchester University Hospitals NHS Foundation Trust, Manchester Royal Infirmary and 7Centre for Advanced Discovery and Experimental Therapeutics, York Place (off Oxford Road), Central Manchester University Hospitals NHS Foundation Trust, Manchester M13 9WL, UK"}]},{"given":"David C.","family":"Wedge","sequence":"additional","affiliation":[{"name":"1 School of Biomedicine, The University of Manchester, Manchester M13 9PT, 2School of Chemistry, 3Manchester Centre for Integrative Systems Biology, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester M1 7DN, UK, 4Department of Obstetrics and Gynecology, Faculty of Medicine and Dentistry, University of Alberta, 2J2.01 WMC, Edmonton AB T6G 2R7, Canada, 5The Anu Research Centre, Department of Obstetrics and Gynaecology, University College Cork, Cork University Maternity Hospital, Cork, Ireland, 6Manchester Heart Centre, Central Manchester University Hospitals NHS Foundation Trust, Manchester Royal Infirmary and 7Centre for Advanced Discovery and Experimental Therapeutics, York Place (off Oxford Road), Central Manchester University Hospitals NHS Foundation Trust, Manchester M13 9WL, UK"}]},{"given":"Royston","family":"Goodacre","sequence":"additional","affiliation":[{"name":"1 School of Biomedicine, The University of Manchester, Manchester M13 9PT, 2School of Chemistry, 3Manchester Centre for Integrative Systems Biology, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester M1 7DN, UK, 4Department of Obstetrics and Gynecology, Faculty of Medicine and Dentistry, University of Alberta, 2J2.01 WMC, Edmonton AB T6G 2R7, Canada, 5The Anu Research Centre, Department of Obstetrics and Gynaecology, University College Cork, Cork University Maternity Hospital, Cork, Ireland, 6Manchester Heart Centre, Central Manchester University Hospitals NHS Foundation Trust, Manchester Royal Infirmary and 7Centre for Advanced Discovery and Experimental Therapeutics, York Place (off Oxford Road), Central Manchester University Hospitals NHS Foundation Trust, Manchester M13 9WL, UK"},{"name":"1 School of Biomedicine, The University of Manchester, Manchester M13 9PT, 2School of Chemistry, 3Manchester Centre for Integrative Systems Biology, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester M1 7DN, UK, 4Department of Obstetrics and Gynecology, Faculty of Medicine and Dentistry, University of Alberta, 2J2.01 WMC, Edmonton AB T6G 2R7, Canada, 5The Anu Research Centre, Department of Obstetrics and Gynaecology, University College Cork, Cork University Maternity Hospital, Cork, Ireland, 6Manchester Heart Centre, Central Manchester University Hospitals NHS Foundation Trust, Manchester Royal Infirmary and 7Centre for Advanced Discovery and Experimental Therapeutics, York Place (off Oxford Road), Central Manchester University Hospitals NHS Foundation Trust, Manchester M13 9WL, UK"}]},{"given":"Douglas B.","family":"Kell","sequence":"additional","affiliation":[{"name":"1 School of Biomedicine, The University of Manchester, Manchester M13 9PT, 2School of Chemistry, 3Manchester Centre for Integrative Systems Biology, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester M1 7DN, UK, 4Department of Obstetrics and Gynecology, Faculty of Medicine and Dentistry, University of Alberta, 2J2.01 WMC, Edmonton AB T6G 2R7, Canada, 5The Anu Research Centre, Department of Obstetrics and Gynaecology, University College Cork, Cork University Maternity Hospital, Cork, Ireland, 6Manchester Heart Centre, Central Manchester University Hospitals NHS Foundation Trust, Manchester Royal Infirmary and 7Centre for Advanced Discovery and Experimental Therapeutics, York Place (off Oxford Road), Central Manchester University Hospitals NHS Foundation Trust, Manchester M13 9WL, UK"}]},{"given":"Philip N.","family":"Baker","sequence":"additional","affiliation":[{"name":"1 School of Biomedicine, The University of Manchester, Manchester M13 9PT, 2School of Chemistry, 3Manchester Centre for Integrative Systems Biology, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester M1 7DN, UK, 4Department of Obstetrics and Gynecology, Faculty of Medicine and Dentistry, University of Alberta, 2J2.01 WMC, Edmonton AB T6G 2R7, Canada, 5The Anu Research Centre, Department of Obstetrics and Gynaecology, University College Cork, Cork University Maternity Hospital, Cork, Ireland, 6Manchester Heart Centre, Central Manchester University Hospitals NHS Foundation Trust, Manchester Royal Infirmary and 7Centre for Advanced Discovery and Experimental Therapeutics, York Place (off Oxford Road), Central Manchester University Hospitals NHS Foundation Trust, Manchester M13 9WL, UK"}]},{"given":"Louise C.","family":"Kenny","sequence":"additional","affiliation":[{"name":"1 School of Biomedicine, The University of Manchester, Manchester M13 9PT, 2School of Chemistry, 3Manchester Centre for Integrative Systems Biology, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester M1 7DN, UK, 4Department of Obstetrics and Gynecology, Faculty of Medicine and Dentistry, University of Alberta, 2J2.01 WMC, Edmonton AB T6G 2R7, Canada, 5The Anu Research Centre, Department of Obstetrics and Gynaecology, University College Cork, Cork University Maternity Hospital, Cork, Ireland, 6Manchester Heart Centre, Central Manchester University Hospitals NHS Foundation Trust, Manchester Royal Infirmary and 7Centre for Advanced Discovery and Experimental Therapeutics, York Place (off Oxford Road), Central Manchester University Hospitals NHS Foundation Trust, Manchester M13 9WL, UK"}]},{"given":"Mamas A.","family":"Mamas","sequence":"additional","affiliation":[{"name":"1 School of Biomedicine, The University of Manchester, Manchester M13 9PT, 2School of Chemistry, 3Manchester Centre for Integrative Systems Biology, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester M1 7DN, UK, 4Department of Obstetrics and Gynecology, Faculty of Medicine and Dentistry, University of Alberta, 2J2.01 WMC, Edmonton AB T6G 2R7, Canada, 5The Anu Research Centre, Department of Obstetrics and Gynaecology, University College Cork, Cork University Maternity Hospital, Cork, Ireland, 6Manchester Heart Centre, Central Manchester University Hospitals NHS Foundation Trust, Manchester Royal Infirmary and 7Centre for Advanced Discovery and Experimental Therapeutics, York Place (off Oxford Road), Central Manchester University Hospitals NHS Foundation Trust, Manchester M13 9WL, UK"},{"name":"1 School of Biomedicine, The University of Manchester, Manchester M13 9PT, 2School of Chemistry, 3Manchester Centre for Integrative Systems Biology, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester M1 7DN, UK, 4Department of Obstetrics and Gynecology, Faculty of Medicine and Dentistry, University of Alberta, 2J2.01 WMC, Edmonton AB T6G 2R7, Canada, 5The Anu Research Centre, Department of Obstetrics and Gynaecology, University College Cork, Cork University Maternity Hospital, Cork, Ireland, 6Manchester Heart Centre, Central Manchester University Hospitals NHS Foundation Trust, Manchester Royal Infirmary and 7Centre for Advanced Discovery and Experimental Therapeutics, York Place (off Oxford Road), Central Manchester University Hospitals NHS Foundation Trust, Manchester M13 9WL, UK"}]},{"given":"Ludwig","family":"Neyses","sequence":"additional","affiliation":[{"name":"1 School of Biomedicine, The University of Manchester, Manchester M13 9PT, 2School of Chemistry, 3Manchester Centre for Integrative Systems Biology, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester M1 7DN, UK, 4Department of Obstetrics and Gynecology, Faculty of Medicine and Dentistry, University of Alberta, 2J2.01 WMC, Edmonton AB T6G 2R7, Canada, 5The Anu Research Centre, Department of Obstetrics and Gynaecology, University College Cork, Cork University Maternity Hospital, Cork, Ireland, 6Manchester Heart Centre, Central Manchester University Hospitals NHS Foundation Trust, Manchester Royal Infirmary and 7Centre for Advanced Discovery and Experimental Therapeutics, York Place (off Oxford Road), Central Manchester University Hospitals NHS Foundation Trust, Manchester M13 9WL, UK"},{"name":"1 School of Biomedicine, The University of Manchester, Manchester M13 9PT, 2School of Chemistry, 3Manchester Centre for Integrative Systems Biology, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester M1 7DN, UK, 4Department of Obstetrics and Gynecology, Faculty of Medicine and Dentistry, University of Alberta, 2J2.01 WMC, Edmonton AB T6G 2R7, Canada, 5The Anu Research Centre, Department of Obstetrics and Gynaecology, University College Cork, Cork University Maternity Hospital, Cork, Ireland, 6Manchester Heart Centre, Central Manchester University Hospitals NHS Foundation Trust, Manchester Royal Infirmary and 7Centre for Advanced Discovery and Experimental Therapeutics, York Place (off Oxford Road), Central Manchester University Hospitals NHS Foundation Trust, Manchester M13 9WL, UK"}]},{"given":"Warwick B.","family":"Dunn","sequence":"additional","affiliation":[{"name":"1 School of Biomedicine, The University of Manchester, Manchester M13 9PT, 2School of Chemistry, 3Manchester Centre for Integrative Systems Biology, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester M1 7DN, UK, 4Department of Obstetrics and Gynecology, Faculty of Medicine and Dentistry, University of Alberta, 2J2.01 WMC, Edmonton AB T6G 2R7, Canada, 5The Anu Research Centre, Department of Obstetrics and Gynaecology, University College Cork, Cork University Maternity Hospital, Cork, Ireland, 6Manchester Heart Centre, Central Manchester University Hospitals NHS Foundation Trust, Manchester Royal Infirmary and 7Centre for Advanced Discovery and Experimental Therapeutics, York Place (off Oxford Road), Central Manchester University Hospitals NHS Foundation Trust, Manchester M13 9WL, UK"},{"name":"1 School of Biomedicine, The University of Manchester, Manchester M13 9PT, 2School of Chemistry, 3Manchester Centre for Integrative Systems Biology, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester M1 7DN, UK, 4Department of Obstetrics and Gynecology, Faculty of Medicine and Dentistry, University of Alberta, 2J2.01 WMC, Edmonton AB T6G 2R7, Canada, 5The Anu Research Centre, Department of Obstetrics and Gynaecology, University College Cork, Cork University Maternity Hospital, Cork, Ireland, 6Manchester Heart Centre, Central Manchester University Hospitals NHS Foundation Trust, Manchester Royal Infirmary and 7Centre for Advanced Discovery and Experimental Therapeutics, York Place (off Oxford Road), Central Manchester University Hospitals NHS Foundation Trust, Manchester M13 9WL, UK"},{"name":"1 School of Biomedicine, The University of Manchester, Manchester M13 9PT, 2School of Chemistry, 3Manchester Centre for Integrative Systems Biology, Manchester Interdisciplinary Biocentre, University of Manchester, Manchester M1 7DN, UK, 4Department of Obstetrics and Gynecology, Faculty of Medicine and Dentistry, University of Alberta, 2J2.01 WMC, Edmonton AB T6G 2R7, Canada, 5The Anu Research Centre, Department of Obstetrics and Gynaecology, University College Cork, Cork University Maternity Hospital, Cork, Ireland, 6Manchester Heart Centre, Central Manchester University Hospitals NHS Foundation 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