Technical Report 218, c4e-Preprint Series, Cambridge

Authors: Feroz Farazi, Jethro Akroyd, Sebastian Mosbach, Philipp Buerger, Daniel Nurkowski, and Markus Kraft

Reference: Technical Report 218, c4e-Preprint Series, Cambridge, 2019

Associated Themes:
 

• The OntoKin ontology has been developed to represent chemical kinetic mechanisms.
• An ABox Manager has been developed to convert mechanisms from CHEMKIN format to OWL.
• A Knowledge Base including representations of mechanisms using OWL has been created.

An ontology for capturing both data and the semantics of chemical kinetic reaction mechanisms has been developed. Such mechanisms can be applied to simulate and understand the behaviour of chemical processes, for example, the emission of pollutants from internal combustion engines. An ontology development methodology was used to help produce the semantic model of the mechanisms, and a tool was developed to automate the assertion process. As part of the development methodology, the ontology is formally represented using OWL, assessed by domain experts and validated by applying a reasoning tool. The resulting ontology, termed OntoKin, has been used to represent example mechanisms from the literature. OntoKin and its instantiations are integrated to create a Knowledge Base (KB), which is deployed using the RDF4J triple store. The use of the OntoKin ontology and the KB is demonstrated for three use cases - querying across mechanisms, modelling atmospheric pollution dispersion and a mechanism browser tool.

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