{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,3]],"date-time":"2026-06-03T21:42:36Z","timestamp":1780522956756,"version":"3.54.1"},"reference-count":55,"publisher":"American Chemical Society (ACS)","issue":"4","license":[{"start":{"date-parts":[[2021,4,7]],"date-time":"2021-04-07T00:00:00Z","timestamp":1617753600000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/R029369\/1"],"award-info":[{"award-number":["EP\/R029369\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/S024220\/1"],"award-info":[{"award-number":["EP\/S024220\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005370","name":"Gates Cambridge Trust","doi-asserted-by":"publisher","award":["OPP1144"],"award-info":[{"award-number":["OPP1144"]}],"id":[{"id":"10.13039\/501100005370","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001381","name":"National Research Foundation Singapore","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001381","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004543","name":"China Scholarship Council","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004543","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100005156","name":"Alexander von Humboldt-Stiftung","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100005156","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003343","name":"Cambridge Commonwealth, European and International Trust","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003343","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2021,4,26]]},"DOI":"10.1021\/acs.jcim.0c01322","type":"journal-article","created":{"date-parts":[[2021,4,14]],"date-time":"2021-04-14T21:03:33Z","timestamp":1618434213000},"page":"1701-1717","source":"Crossref","is-referenced-by-count":20,"title":["Automated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using the Knowledge Graph Technology"],"prefix":"10.1021","volume":"61","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1246-1993","authenticated-orcid":true,"given":"Jiaru","family":"Bai","sequence":"first","affiliation":[{"name":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, U.K"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4766-8588","authenticated-orcid":true,"given":"Rory","family":"Geeson","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, U.K"},{"name":"Department of Computer Science and Technology, University of Cambridge, 15 JJ Thomson Avenue, Cambridge CB3 0FD, U.K."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6786-7309","authenticated-orcid":true,"given":"Feroz","family":"Farazi","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, U.K"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7018-9433","authenticated-orcid":true,"given":"Sebastian","family":"Mosbach","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, U.K"},{"name":"Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower #05-05, 1 Create Way, Singapore 138602, Singapore"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2143-8656","authenticated-orcid":true,"given":"Jethro","family":"Akroyd","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, U.K"},{"name":"Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower #05-05, 1 Create Way, Singapore 138602, Singapore"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4101-4874","authenticated-orcid":true,"given":"Eric J.","family":"Bringley","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, U.K"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4293-8924","authenticated-orcid":true,"given":"Markus","family":"Kraft","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, U.K"},{"name":"Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower #05-05, 1 Create Way, Singapore 138602, Singapore"},{"name":"School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, Singapore 637459, Singapore"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2021,4,7]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.pecs.2017.10.001"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1007\/s10494-019-00072-6"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.2172\/481621"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/0360-1285(92)90032-v"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2016.02.013"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.8b10789"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.7b07361"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.proci.2006.08.121"},{"key":"ref9\/cit9","unstructured":"Varga, T.; Tur\u00e1nyi, T.; Czinki, E.; Furtenbacher, T.; Cs\u00e1sz\u00e1r, A. ReSpecTh: A Joint Reaction Kinetics, Spectroscopy, and Thermochemistry Information System.  Proceedings of the European Combustion Meeting, 2015; pp 1\u20135."},{"key":"ref10\/cit10","unstructured":"Varga, T.; Busai, \u00c1.; Zs\u00e9ly, I. G.; Nagy, T.; Tur\u00e1nyi, T.Optima++ v1. 2: A General C++ Framework for Performing Combustion Simulations and Mechanism Optimization. 2020, http:\/\/respecth.hu\/ (accessed on Jan 22, 2021)."},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1002\/kin.21142"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00960"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00227"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-4-15"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.compchemeng.2020.106813"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.0c02055"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01145"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.enconman.2019.02.007"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.energy.2015.12.110"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1098\/rsta.2010.0124"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.compchemeng.2019.106586"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.egypro.2015.07.313"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.apenergy.2017.03.130"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/j.apenergy.2017.05.002"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1017\/dce.2020.6"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.compchemeng.2018.07.010"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.egyai.2020.100008"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.3233\/sw-140134"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1016\/j.engappai.2006.06.010"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/j.compchemeng.2019.106577"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.compchemeng.2020.106896"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/j.proci.2016.05.058"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/j.fuel.2017.09.080"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.4271\/2017-01-2336"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1016\/j.fuel.2018.10.111"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/j.fuel.2019.116711"},{"key":"ref37\/cit37","unstructured":"CMCL\nInnovations. Kinetics &\nSRM Engine Suite. 2020, https:\/\/cmclinnovations.com\/solutions\/products\/kinetics\/ (Version 2020.1.1) (accessed on Jan 22, 2021)."},{"key":"ref38\/cit38","unstructured":"Goodwin, D. G.; Speth, R. L.; Moffat, H. K.; Weber, B. W. Cantera: An Object-oriented Software Toolkit for Chemical Kinetics, Thermodynamics, and Transport Processes. https:\/\/www.cantera.org, 2018 Version 2.4.0 (accessed on Jan 22, 2021)."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","unstructured":"Frenklach, M. Combustion Chemistry; Gardiner, W. C., Ed. Springer Verlag: New York, 1984; Chapter 7, pp 423\u2013453.","DOI":"10.1007\/978-1-4684-0186-8_7"},{"key":"ref40\/cit40","unstructured":"Tur\u00e1nyi, T.; Rabitz, H. Sensitivity Analysis; Saltelli, A., Chan, K., Scott, E. M., Eds. Wiley Series in Probability and Statistics; John Wiley & Sons: New York, 2000; pp 81\u201399."},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/j.combustflame.2013.08.024"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1137\/0716058"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1145\/321062.321069"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1016\/j.combustflame.2014.07.032"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1016\/j.combustflame.2018.12.026"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1016\/j.combustflame.2011.05.010"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1002\/cctc.201402662"},{"key":"ref48\/cit48","unstructured":"CMCL Innovations. MoDS: Model Development Suite. 2020, https:\/\/cmclinnovations.com\/solutions\/products\/mods\/ (Version 2020.2.2) (accessed on Jan 22, 2021)."},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1016\/j.ces.2012.11.027"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1016\/j.compchemeng.2016.06.019"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1017\/dce.2020.4"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1016\/j.combustflame.2011.10.019"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1002\/kin.20855"},{"key":"ref54\/cit54","volume-title":"Combustion: Physical and Chemical Fundamentals, Modeling and Simulation, Experiments, Pollutant Formation","author":"Warnatz J.","year":"2006"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1016\/j.combustflame.2013.02.017"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c01322","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c01322","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T08:32:58Z","timestamp":1682584378000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c01322"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,4,7]]},"references-count":55,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2021,4,26]]}},"alternative-id":["10.1021\/acs.jcim.0c01322"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c01322","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,4,7]]}}}