biostudies-literatureBai JChina Scholarship CouncilGates Cambridge TrustAlexander von Humboldt-StiftungNational Research Foundation SingaporeCambridge Commonwealth, European and International TrustEngineering and Physical Sciences Research Council1701-1717https://www.ebi.ac.uk/biostudies/studies/S-EPMC8154252biostudies-literatureUnknown61(4)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_<i>n</i>, 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 forJournal of chemical information and modelingAutomated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using the Knowledge Graph Technology.PMC8154252OPP1144EP/R029369/1EP/S024220/12276523Bringley EJGeeson RKraft MFarazi FAkroyd JBai JMosbach SfalseAutomated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using the Knowledge Graph Technology.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_<i>n</i>, 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 for2021-01-01T00:00:00Z2021 Apr2026-04-08T08:01:23.723Z2022-02-10T12:15:16.621ZS-EPMC81542523382547310.1021/acs.jcim.0c01322