{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T04:04:47Z","timestamp":1791518687425,"version":"4.3.4"},"reference-count":23,"publisher":"American Chemical Society (ACS)","issue":"50","license":[{"start":{"date-parts":[[2025,12,10]],"date-time":"2025-12-10T00:00:00Z","timestamp":1765324800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100002809","name":"Generalitat de Catalunya","doi-asserted-by":"publisher","award":["2023-DI-00002"],"award-info":[{"award-number":["2023-DI-00002"]}],"id":[{"id":"10.13039\/501100002809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002809","name":"Generalitat de Catalunya","doi-asserted-by":"publisher","award":["2023-DI-00006"],"award-info":[{"award-number":["2023-DI-00006"]}],"id":[{"id":"10.13039\/501100002809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Anal. Chem."],"published-print":{"date-parts":[[2025,12,23]]},"DOI":"10.1021\/acs.analchem.5c02745","type":"journal-article","created":{"date-parts":[[2025,12,11]],"date-time":"2025-12-11T00:34:00Z","timestamp":1765413240000},"page":"27569-27577","source":"Crossref","is-referenced-by-count":3,"title":["Machine Learning-Assisted False Positive Detection in Metabolite Identification Workflows"],"prefix":"10.1021","volume":"97","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-9458-1922","authenticated-orcid":true,"given":"Ramon","family":"Ad\u00e0lia","sequence":"first","affiliation":[{"name":"Universitat Aut\u00f2noma de Barcelona","place":["Cerdanyola del Vall\u00e8s, Spain"]},{"name":"Lead Molecular Design, S.L.","place":["Sant Cugat del Vall\u00e8s, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0007-8181-8822","authenticated-orcid":true,"given":"Paula","family":"Cifuentes","sequence":"additional","affiliation":[{"name":"Lead Molecular Design, S.L.","place":["Sant Cugat del Vall\u00e8s, Spain"]},{"name":"Universitat Pompeu Fabra","place":["Barcelona, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Joyce","family":"Liu","sequence":"additional","affiliation":[{"name":"Genentech, One DNA Way, South San Francisco, California 94080, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lionel","family":"Cheruzel","sequence":"additional","affiliation":[{"name":"Genentech, One DNA Way, South San Francisco, California 94080, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gemma","family":"Sanjuan","sequence":"additional","affiliation":[{"name":"Universitat Aut\u00f2noma de Barcelona","place":["Cerdanyola del Vall\u00e8s, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tom\u00e0s","family":"Margalef","sequence":"additional","affiliation":[{"name":"Universitat Aut\u00f2noma de Barcelona","place":["Cerdanyola del Vall\u00e8s, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7700-0354","authenticated-orcid":true,"given":"Ismael","family":"Zamora","sequence":"additional","affiliation":[{"name":"Lead Molecular Design, S.L.","place":["Sant Cugat del Vall\u00e8s, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2025,12,10]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ddtec.2012.10.015"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.0c00793"},{"key":"ref3\/cit3","first-page":"344","volume":"15","author":"Taneja A.","year":"2024","journal-title":"Technology (IJARET)"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1124\/dmd.123.001618"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btu430"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.1c02220"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1007\/s11306-020-01738-3"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.aca.2019.04.011"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.4155\/bio.11.333"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1002\/rcm.4753"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-11-148"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.7b00947"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.3390\/metabo13020282"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1214\/aos\/1013203451"},{"key":"ref15\/cit15","first-page":"4765","volume-title":"Advances in Neural Information Processing Systems 30","author":"Lundberg S. M.","year":"2017"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/rcm.8792"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.4155\/bio-2016-0299"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1101\/2025.05.01.651614"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1162\/neco_a_01434"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2305.02997"},{"key":"ref21\/cit21","unstructured":"Ke, G.; Meng, Q.; Finley, T.; Wang, T.; Chen, W.; Ma, W.; Ye, Q.; Liu, T.Y. LightGBM: a highly efficient gradient boosting decision tree.\n                      Proceedings of the 31st International Conference on Neural Information Processing Systems\n                      ; Curran Associates, Inc.: Red Hook, NY, USA, 2017; pp 3149\u20133157."},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1145\/2939672.2939785"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1911.04706"}],"container-title":["Analytical Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.analchem.5c02745","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.analchem.5c02745","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,1,16]],"date-time":"2026-01-16T12:17:37Z","timestamp":1768565857000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.analchem.5c02745"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,12,10]]},"references-count":23,"journal-issue":{"issue":"50","published-print":{"date-parts":[[2025,12,23]]}},"alternative-id":["10.1021\/acs.analchem.5c02745"],"URL":"https:\/\/doi.org\/10.1021\/acs.analchem.5c02745","relation":{},"ISSN":["0003-2700","1520-6882"],"issn-type":[{"value":"0003-2700","type":"print"},{"value":"1520-6882","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,12,10]]}}}