Linked-data framework for connecting species in chemical kinetic reaction mechanisms with quantum calculations. A mechanism can be constructed from thermodynamic, reaction rate, and transport data that has been obtained either experimentally, computationally, or by a combination of both. In order to implement this approach, two existing ontologies, namely OntoKin, for representing chemical kinetic reaction mechanisms, and OntoCompChem, for representing quantum chemistry calculations, are extended. (from https://nfdi4cat.org/services/ontologie-sammlung/)

Prefix

worldavatar.compchem

Keywords

chemical and environmental engineering chemistry nfdi4cat nfdi4chem ontology

License

MIT

Links

Homepage Repository OWL Part of worldavatar

Pattern for Local Unique Identifiers

Missing LUI pattern

Example Local Unique Identifier

hasLumoPlusTwoEnergy   Resolve

Example CURIE

worldavatar.compchem:hasLumoPlusTwoEnergy

Contact

Missing Contact

Contributor

creator Charles Tapley Hoyt   0000-0003-4423-4370   cthoyt

A summary of the relations in the Semantic Farm schema can be found here.

In Collection (2)

NFDI4Cat Collection NFDI4Chem Collection

Mappings from records in Semantic Farm to external registries comprises the metaregistry. This resource has 1 mapping to an external registry.

A provider turns a local unique identifiers from a resource into a URI. Many providers are also resolvable as URLs (i.e., they can be used in a web browser).

The local unique identifier hasLumoPlusTwoEnergy is used to demonstrate the providers available for Computational Chemistry Ontology. Some providers may use a different example, which is displayed in the table below. A guide for curating additional providers can be found here.