{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,5]],"date-time":"2026-04-05T09:50:36Z","timestamp":1775382636754,"version":"3.50.1"},"reference-count":6,"publisher":"Oxford University Press (OUP)","issue":"22","license":[{"start":{"date-parts":[[2022,9,27]],"date-time":"2022-09-27T00:00:00Z","timestamp":1664236800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003065","name":"University of Vienna","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003065","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002428","name":"Austrian Science Fund","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100002428","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2022,11,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:sec>\n                    <jats:title>Summary<\/jats:title>\n                    <jats:p>Untargeted metabolomics data analysis is highly labour intensive and can be severely frustrated by both experimental noise and redundant features. Homologous polymer series is a particular case of features that can either represent large numbers of noise features or alternatively represent features of interest with large peak redundancy. Here, we present homologueDiscoverer, an R package that allows for the targeted and untargeted detection of homologue series as well as their evaluation and management using interactive plots and simple local database functionalities.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Availability and implementation<\/jats:title>\n                    <jats:p>homologueDiscoverer is freely available at GitHub https:\/\/github.com\/kevinmildau\/homologueDiscoverer.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Supplementary information<\/jats:title>\n                    <jats:p>Supplementary data are available at Bioinformatics online.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.1093\/bioinformatics\/btac647","type":"journal-article","created":{"date-parts":[[2022,9,23]],"date-time":"2022-09-23T10:57:29Z","timestamp":1663930649000},"page":"5139-5140","source":"Crossref","is-referenced-by-count":11,"title":["Homologue series detection and management in LC-MS data with\n                    <i>homologueDiscoverer<\/i>"],"prefix":"10.1093","volume":"38","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7776-0890","authenticated-orcid":false,"given":"Kevin","family":"Mildau","sequence":"first","affiliation":[{"name":"Department of Analytical Chemistry, University of Vienna , Vienna A-1090, Austria"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9340-5511","authenticated-orcid":false,"given":"Justin J J","family":"van der Hooft","sequence":"additional","affiliation":[{"name":"Bioinformatics Group, Wageningen University , Wageningen 6708PB, the Netherlands"},{"name":"Department of Biochemistry, University of Johannesburg, Auckland Park , Johannesburg 2006, South Africa"}]},{"given":"Mira","family":"Flasch","sequence":"additional","affiliation":[{"name":"Department of Food Chemistry and Toxicology, University of Vienna , Vienna A-1090, Austria"}]},{"given":"Benedikt","family":"Warth","sequence":"additional","affiliation":[{"name":"Department of Food Chemistry and Toxicology, University of Vienna , Vienna A-1090, Austria"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4392-7706","authenticated-orcid":false,"given":"Yasin","family":"El Abiead","sequence":"additional","affiliation":[{"name":"Department of Analytical Chemistry, University of Vienna , Vienna A-1090, Austria"}]},{"given":"Gunda","family":"Koellensperger","sequence":"additional","affiliation":[{"name":"Department of Analytical Chemistry, University of Vienna , Vienna A-1090, Austria"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1964-2455","authenticated-orcid":false,"given":"J\u00fcrgen","family":"Zanghellini","sequence":"additional","affiliation":[{"name":"Department of Analytical Chemistry, University of Vienna , Vienna A-1090, Austria"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1729-9785","authenticated-orcid":false,"given":"Christoph","family":"B\u00fcschl","sequence":"additional","affiliation":[{"name":"Department of Analytical Chemistry, University of Vienna , Vienna A-1090, Austria"}]}],"member":"286","published-online":{"date-parts":[[2022,9,27]]},"reference":[{"key":"2022112014193609900_btac647-B1","doi-asserted-by":"crossref","first-page":"268","DOI":"10.1007\/s13361-018-2069-9","article-title":"Computational removal of undesired mass spectral features possessing repeat units via a Kendrick mass filter","volume":"30","author":"da Silva","year":"2019","journal-title":"J. Am. Soc. Mass Spectrom"},{"key":"2022112014193609900_btac647-B2","doi-asserted-by":"crossref","first-page":"970","DOI":"10.1021\/acschembio.9b01016","article-title":"Stable isotope-assisted metabolomics for deciphering xenobiotic metabolism in mammalian cell culture","volume":"15","author":"Flasch","year":"2020","journal-title":"ACS Chem. Biol"},{"key":"2022112014193609900_btac647-B3","doi-asserted-by":"crossref","first-page":"1143","DOI":"10.1002\/jms.4292","article-title":"Metabolomics in the clinic: a review of the shared and unique features of untargeted metabolomics for clinical research and clinical testing","volume":"53","author":"Kennedy","year":"2018","journal-title":"J. Mass Spectrom"},{"key":"2022112014193609900_btac647-B4","article-title":"Nontargeted homologue series extraction from hyphenated high resolution mass spectrometry data","volume":"9, 12","author":"Loos","year":"2017","journal-title":"J. Cheminform"},{"key":"2022112014193609900_btac647-B5","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1186\/s12859-019-2871-9","article-title":"Filtering procedures for untargeted LC-MS metabolomics data","volume":"20","author":"Schiffman","year":"2019","journal-title":"BMC Bioinformatics"},{"key":"2022112014193609900_btac647-B6","doi-asserted-by":"crossref","first-page":"1729","DOI":"10.1039\/D1NP00014D","article-title":"Metabolomics and complementary techniques to investigate the plant phytochemical cosmos","volume":"38","author":"Tsugawa","year":"2021","journal-title":"Nat. Prod. 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