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
- Links
- Homepage OWL
- Contact
- Missing Contact
- Pattern for Local Unique Identifiers
- No terms in worldavatar.compchem
- Example Local Unique Identifier
- No Terms in worldavatar.compchem
- Contributors
-
- submitter Charles Tapley Hoyt 0000-0003-4423-4370 cthoyt
Ontology
A summary of the relations in the Bioregistry schema can be found here.
- In Collection
- NDFI4Cat Collection NFDI4Chem Collection
Metaregistry Computational Chemistry Ontology
The metaregistry provides mappings between the Bioregistry and other registries. There are 1 mappings to external registries for this resource with 1 unique external prefixes.
| Registry Name | Registry Metaprefix | External Prefix | Curate |
|---|---|---|---|
TIB-TS
|
tib |
ontocompchem
|