{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Bai J"],"funding":["China Scholarship Council","Gates Cambridge Trust","Alexander von Humboldt-Stiftung","National Research Foundation Singapore","Cambridge Commonwealth, European and International Trust","Engineering and Physical Sciences Research Council"],"pagination":["1701-1717"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8154252"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["61(4)"],"pubmed_abstract":["In this paper, we develop a knowledge graph-based framework for the automated calibration of combustion reaction mechanisms and demonstrate its effectiveness on a case study of poly(oxymethylene)dimethyl ether (PODE<sub><i>n</i></sub>, where <i>n</i> = 3) oxidation. We develop an ontological representation for combustion experiments, OntoChemExp, that allows for the semantic enrichment of experiments within the J-Park simulator (JPS, theworldavatar.com), an existing cross-domain knowledge graph. OntoChemExp is fully capable of supporting experimental results in the Process Informatics Model (PrIMe) database. Following this, a set of software agents are developed to perform experimental result retrieval, sensitivity analysis, and calibration tasks. The sensitivity analysis agent is used for"],"journal":["Journal of chemical information and modeling"],"pubmed_title":["Automated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using the Knowledge Graph Technology."],"pmcid":["PMC8154252"],"funding_grant_id":["OPP1144","EP/R029369/1","EP/S024220/1","2276523"],"pubmed_authors":["Bringley EJ","Geeson R","Kraft M","Farazi F","Akroyd J","Bai J","Mosbach S"],"additional_accession":[]},"is_claimable":false,"name":"Automated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using the Knowledge Graph Technology.","description":"In this paper, we develop a knowledge graph-based framework for the automated calibration of combustion reaction mechanisms and demonstrate its effectiveness on a case study of poly(oxymethylene)dimethyl ether (PODE<sub><i>n</i></sub>, where <i>n</i> = 3) oxidation. We develop an ontological representation for combustion experiments, OntoChemExp, that allows for the semantic enrichment of experiments within the J-Park simulator (JPS, theworldavatar.com), an existing cross-domain knowledge graph. OntoChemExp is fully capable of supporting experimental results in the Process Informatics Model (PrIMe) database. Following this, a set of software agents are developed to perform experimental result retrieval, sensitivity analysis, and calibration tasks. The sensitivity analysis agent is used for","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 Apr","modification":"2026-04-08T08:01:23.723Z","creation":"2022-02-10T12:15:16.621Z"},"accession":"S-EPMC8154252","cross_references":{"pubmed":["33825473"],"doi":["10.1021/acs.jcim.0c01322"]}}