{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,2]],"date-time":"2026-06-02T09:02:54Z","timestamp":1780390974687,"version":"3.54.1"},"reference-count":51,"publisher":"American Chemical Society (ACS)","issue":"21","license":[{"start":{"date-parts":[[2026,5,20]],"date-time":"2026-05-20T00:00:00Z","timestamp":1779235200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000265","name":"Medical Research Council","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100000265","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100018694","name":"HORIZON EUROPE Marie Sklodowska-Curie Actions","doi-asserted-by":"publisher","award":["EC101073062"],"award-info":[{"award-number":["EC101073062"]}],"id":[{"id":"10.13039\/100018694","id-type":"DOI","asserted-by":"publisher"}]},{"name":"UK Research and Innovation (UKRI)","award":["10050966"],"award-info":[{"award-number":["10050966"]}]},{"name":"UK Research and Innovation (UKRI)","award":["EP\/X035840\/1"],"award-info":[{"award-number":["EP\/X035840\/1"]}]},{"DOI":"10.13039\/501100000272","name":"National Institute for Health Research","doi-asserted-by":"crossref","award":["MC_PC_12025"],"award-info":[{"award-number":["MC_PC_12025"]}],"id":[{"id":"10.13039\/501100000272","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100000268","name":"Biotechnology and Biological Sciences Research Council (BBSRC)","doi-asserted-by":"crossref","award":["BB\/T007974\/1"],"award-info":[{"award-number":["BB\/T007974\/1"]}],"id":[{"id":"10.13039\/501100000268","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100000268","name":"Biotechnology and Biological Sciences Research Council (BBSRC)","doi-asserted-by":"crossref","award":["BB\/W002345\/1"],"award-info":[{"award-number":["BB\/W002345\/1"]}],"id":[{"id":"10.13039\/501100000268","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100000268","name":"Biotechnology and Biological Sciences Research Council (BBSRC)","doi-asserted-by":"crossref","award":["EC101079370"],"award-info":[{"award-number":["EC101079370"]}],"id":[{"id":"10.13039\/501100000268","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Anal. Chem."],"published-print":{"date-parts":[[2026,6,2]]},"DOI":"10.1021\/acs.analchem.5c08067","type":"journal-article","created":{"date-parts":[[2026,5,20]],"date-time":"2026-05-20T07:50:16Z","timestamp":1779263416000},"page":"15379-15391","source":"Crossref","is-referenced-by-count":0,"title":["Lipid Class Prediction from MS1 Data using Gaussian Graphical Models"],"prefix":"10.1021","volume":"98","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1887-8941","authenticated-orcid":true,"given":"Thomas","family":"Rix","sequence":"first","affiliation":[{"name":"Section of Bioinformatics, Division of Systems Medicine, Department of Metabolism, Digestion and Reproduction, Faculty of Medicine","place":["London, U.K."]},{"name":"Imperial College London","place":["London, U.K."]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Caroline Jane","family":"Sands","sequence":"additional","affiliation":[{"name":"National Phenome Centre, Department of Metabolism","place":["London, U.K."]},{"name":"Digestion and Reproduction, Imperial College London","place":["London, U.K."]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6652-2739","authenticated-orcid":true,"given":"Alma","family":"Villase\u00f1or","sequence":"additional","affiliation":[{"name":"Centro de Metabol\u00f3mica y Bioan\u00e1lisis (CEMBIO), Facultad de Farmacia, Universidad San Pablo-CEU","place":["Boadilla del Monte, Spain"]},{"name":"CEU Universities, Urbanizaci\u00f3n Montepr\u0131ncipe","place":["Boadilla del Monte, Spain"]},{"name":"Departamento de Ciencias M\u00e9dicas B\u00e1sicas, Instituto de Medicina Molecular Aplicada (IMMA) Nemesio D\u0131ez, Facultad de Medicina","place":["Boadilla del Monte, Spain"]},{"name":"Universidad San Pablo-CEU, CEU Universities","place":["Boadilla del Monte, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ana","family":"Gradillas","sequence":"additional","affiliation":[{"name":"Centro de Metabol\u00f3mica y Bioan\u00e1lisis (CEMBIO), Facultad de Farmacia, Universidad San Pablo-CEU","place":["Boadilla del Monte, Spain"]},{"name":"CEU Universities, Urbanizaci\u00f3n Montepr\u0131ncipe","place":["Boadilla del Monte, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4722-491X","authenticated-orcid":true,"given":"Coral","family":"Barbas","sequence":"additional","affiliation":[{"name":"Centro de Metabol\u00f3mica y Bioan\u00e1lisis (CEMBIO), Facultad de Farmacia, Universidad San Pablo-CEU","place":["Boadilla del Monte, Spain"]},{"name":"CEU Universities, Urbanizaci\u00f3n Montepr\u0131ncipe","place":["Boadilla del Monte, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1807-2398","authenticated-orcid":true,"given":"Elena","family":"Chekmeneva","sequence":"additional","affiliation":[{"name":"National Phenome Centre, Department of Metabolism","place":["London, U.K."]},{"name":"Digestion and Reproduction, Imperial College London","place":["London, U.K."]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7433-8632","authenticated-orcid":true,"given":"Elizabeth J","family":"Want","sequence":"additional","affiliation":[{"name":"Section of Bioanalytical Chemistry, Division of Systems Medicine, Department of Metabolism, Digestion and Reproduction, Faculty of Medicine","place":["London, U.K."]},{"name":"Imperial College London","place":["London, U.K."]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3372-8423","authenticated-orcid":true,"given":"Timothy M D","family":"Ebbels","sequence":"additional","affiliation":[{"name":"Section of Bioinformatics, Division of Systems Medicine, Department of Metabolism, Digestion and Reproduction, Faculty of Medicine","place":["London, U.K."]},{"name":"Imperial College London","place":["London, U.K."]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,5,20]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/nrd1776"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.addr.2020.07.013"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.trac.2019.115664"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.0c04698"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-021-24984-y"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b13198"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1516878112"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.copbio.2018.07.010"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1007\/s11306-024-02167-2"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1038\/s41587-020-0740-8"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.3390\/metabo14110602"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-021-23953-9"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.3390\/metabo12121275"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.3c04591"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-34537-6"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-021-01303-3"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-019-09550-x"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1003123"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1038\/nmeth.3940"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbae141"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1186\/1752-0509-5-21"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btx012"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1038\/ng1815"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-45838-3"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1111\/j.1749-6632.2009.05064.x"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv-2022-nq9k0"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1038\/nbt.2377"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ac051437y"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.5c04338"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btz566"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btab433"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1111\/bph.70208"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jproteome.5c00480"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.jlr.2024.100671"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.2202\/1544-6115.1175"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bti062"},{"key":"ref37\/cit37","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"Journal of Machine Learning Research"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.7b02380"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.4c00966"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.chroma.2016.04.082"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-46089-y"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-017-15231-w"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1038\/nn0403-345"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1016\/j.brainres.2019.146554"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.3233\/JAD-2012-121432"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1007\/s42000-018-0086-5"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1186\/s12944-019-1044-1"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.3389\/fnagi.2024.1368839"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.3389\/fmolb.2022.841373"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-022-04787-x"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1186\/s12859-017-1515-1"}],"container-title":["Analytical Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.analchem.5c08067","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.analchem.5c08067","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,6,2]],"date-time":"2026-06-02T08:11:16Z","timestamp":1780387876000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.analchem.5c08067"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,5,20]]},"references-count":51,"journal-issue":{"issue":"21","published-print":{"date-parts":[[2026,6,2]]}},"alternative-id":["10.1021\/acs.analchem.5c08067"],"URL":"https:\/\/doi.org\/10.1021\/acs.analchem.5c08067","relation":{},"ISSN":["0003-2700","1520-6882"],"issn-type":[{"value":"0003-2700","type":"print"},{"value":"1520-6882","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,5,20]]}}}