Research data supporting "Automated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using the Knowledge Graph Technology"

The zip file contains the "mechanism.txt" file, which is a chemical mechanism in CHEMKIN-format plain text file. The mechanism was calibrated using the developed framework in "Automated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using the Knowledge Graph Technology". An ontological representation for combustion experiments, OntoChemExp, was developed 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. A set of software agents are developed to perform experimental result retrieval, sensitivity analysis, and calibration tasks. It should be noted that the chemical model should only be used as a whole and individual rate parameters should not be used outside of this model. This particularly applies to reactions whose rates are well-established in the literature, with relatively narrow uncertainty bounds. See the main manuscript for more details.