{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,24]],"date-time":"2026-04-24T03:31:04Z","timestamp":1777001464852,"version":"3.51.4"},"reference-count":105,"publisher":"American Chemical Society (ACS)","issue":"24","license":[{"start":{"date-parts":[[2023,12,11]],"date-time":"2023-12-11T00:00:00Z","timestamp":1702252800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,12,11]],"date-time":"2023-12-11T00:00:00Z","timestamp":1702252800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,12,11]],"date-time":"2023-12-11T00:00:00Z","timestamp":1702252800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100004608","name":"Natural Science Foundation of Jiangsu Province","doi-asserted-by":"publisher","award":["BK20210597"],"award-info":[{"award-number":["BK20210597"]}],"id":[{"id":"10.13039\/501100004608","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100011447","name":"Science and Technology Department of Henan Province","doi-asserted-by":"publisher","award":["222102310321"],"award-info":[{"award-number":["222102310321"]}],"id":[{"id":"10.13039\/501100011447","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["62201289"],"award-info":[{"award-number":["62201289"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2023,12,25]]},"DOI":"10.1021\/acs.jcim.3c01525","type":"journal-article","created":{"date-parts":[[2023,12,11]],"date-time":"2023-12-11T20:47:49Z","timestamp":1702327669000},"page":"7628-7641","source":"Crossref","is-referenced-by-count":19,"title":["Evaluating Machine Learning Methods of Analyzing Multiclass Metabolomics"],"prefix":"10.1021","volume":"63","author":[{"given":"Yaguo","family":"Gong","sequence":"first","affiliation":[{"name":"State Key Laboratory of Quality Research in Chinese Medicine, School of Pharmacy, Macau University of Science and Technology, Macau 999078, China"}]},{"given":"Wei","family":"Ding","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Quality Research in Chinese Medicine, School of Pharmacy, Macau University of Science and Technology, Macau 999078, China"}]},{"given":"Panpan","family":"Wang","sequence":"additional","affiliation":[{"name":"College of Chemistry and Pharmaceutical Engineering, Huanghuai University, Zhumadian 463000, China"}]},{"given":"Qibiao","family":"Wu","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Quality Research in Chinese Medicine, School of Pharmacy, Macau University of Science and Technology, Macau 999078, China"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9958-8438","authenticated-orcid":true,"given":"Xiaojun","family":"Yao","sequence":"additional","affiliation":[{"name":"Centre for Artificial Intelligence Driven Drug Discovery, Faculty of Applied Sciences, Macao Polytechnic University, Macao 999078, China"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9607-7026","authenticated-orcid":true,"given":"Qingxia","family":"Yang","sequence":"additional","affiliation":[{"name":"Zhejiang Provincial Key Laboratory of Precision Diagnosis and Therapy for Major Gynecological Diseases, Women\u2019s Hospital, Zhejiang University School of Medicine, Hangzhou 310058, China"},{"name":"Department of Bioinformatics, School of Geographic and Biologic Information, Nanjing University of Posts and Telecommunications, Nanjing 210023, China"}]}],"member":"316","published-online":{"date-parts":[[2023,12,11]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-37539-0"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2896-2"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkac801"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/s41591-021-01266-0"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-021-03707-9"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkab953"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1038\/s41588-022-01270-1"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/s41591-022-01686-6"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00826"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbac477"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkac813"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkaa258"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-36256-y"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1038\/s41392-023-01399-3"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2217383120"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-39889-1"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1038\/s41591-022-01980-3"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1038\/s41596-021-00636-9"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.jprot.2020.104023"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbac455"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkad404"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkx449"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.2c04402"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkaa498"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00318"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/pr501138h"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btx816"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiomed.2021.104911"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btg287"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1198\/016214504000001844"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/17.6.520"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1007\/s11306-011-0366-4"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bth499"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.cam.2009.06.011"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btr597"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1007\/s11306-014-0738-7"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1007\/s11306-011-0350-z"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2164-7-142"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1007\/s00216-004-2783-y"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/ac051080y"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/S0003-2670(03)00094-1"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jproteome.6b00704"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1080\/01621459.1988.10478639"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbw095"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1007\/s00299-005-0037-x"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1089\/omi.2013.0010"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-62703-577-4_20"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1016\/j.jchromb.2009.01.007"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1007\/s11306-013-0604-z"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/ac051632c"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/ac502439y"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/18.suppl_1.S96"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbz049"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.3389\/fgene.2021.791349"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1111\/j.1541-0420.2010.01407.x"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1111\/bmsp.12006"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1186\/s12859-019-3310-7"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1005752"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1161\/STROKEAHA.118.024293"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1016\/j.jchromb.2012.05.020"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1155\/2014\/795624"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1038\/nprot.2007.376"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1007\/s11306-015-0823-6"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2015.03.020"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1038\/nprot.2010.50"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiomed.2022.105956"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00256"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbac621"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00293"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1006\/jcss.1997.1504"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.3390\/e23070812"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btg038"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1023\/A:1016409317640"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1816748116"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-030-32622-7_21"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1109\/TCYB.2014.2336697"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.3390\/s18010018"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1016\/j.neunet.2020.04.018"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.3390\/metabo7020030"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1039\/C8AN00599K"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1023\/A:1010933404324"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-020-62133-5"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btn218"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1016\/j.jnutbio.2017.03.007"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv1042"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1005973"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1002\/advs.202370090"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbz137"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01656"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbac040"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.3390\/ijms20010151"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1109\/TPAMI.2010.34"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1093\/jamia\/ocy165"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1016\/j.chroma.2019.02.055"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1016\/j.csbj.2022.09.014"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1080\/10245332.2017.1385211"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01189"},{"key":"ref98\/cit98","doi-asserted-by":"publisher","DOI":"10.1016\/j.plipres.2022.101177"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.3c01289"},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.1021\/ac901143w"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-8-93"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.1021\/ac302748b"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.1016\/j.ab.2004.04.037"},{"key":"ref104\/cit104","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01161"},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.9b02983"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c01525","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c01525","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,12,25]],"date-time":"2023-12-25T09:10:25Z","timestamp":1703495425000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.3c01525"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,12,11]]},"references-count":105,"journal-issue":{"issue":"24","published-print":{"date-parts":[[2023,12,25]]}},"alternative-id":["10.1021\/acs.jcim.3c01525"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.3c01525","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,12,11]]}}}