Chem-DCAT-AP: Extending DCAT-AP using LinkML in Layers
Abstract
Presentation given at the Ontologies4Chem Workshop 2025. Abstract: We presented the DCAT-AP extension developed in a joint venture by NFDI4Chem & NFDI4Cat. This LinkML based, extended version of DCAT-AP can be used to provide domain specific metadata on datasets. We will demonstrate how this extension can be applied for any scientific domain due to its mapping to PROV-O, DCTerms and QUDT, as well as how it can be further extended easily to provide domain specific metadata schemata directly mapped to more domain specific terminologies on the example of chemistry and catalysis. --- This research was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation), grant number 441958208 (NFDI4Chem) 441926934 (NFDI4Cat).
Full text
Chem-DCAT-AP Extending DCAT-AP using LinkML in Layers 4th Ontologies4Chem Workshop 2025 November 11th2025 , Limburg an der Lahn (Hesse, Germany) Philip Strömert (NFDI4chem, TIB), Hendrik Borgelt (NFDI4Cat, TU Dortmund), David Linke (NFDI4Cat, LIKAT)& Mark Dörr (NFDI4Cat, Uni Greifswald)
ChemDCAT-AP Extending DCAT-AP in Layers using LinkML 2 PLUS context A NFDI4Chem & NFDI4Cat Collaboration Why ? Because we can: ⬝Map schema elements to terminologies ⬝Fixed semantics → talking about the same things ⬝Allows easy Knowledge Graph creation ⬝Edit in YAML & generate other formats ⬝Python/Pydantic, JSON schema, SHACL, … ⬝Use inheritance & imports for extension ⬝Modularity via sub-classes, sub-properties & imports of smaller, more dedicated schemas
ChemDCAT-AP Extending DCAT-AP in Layers using LinkML ⬝DCAT-AP Plus Links to Use-case Specific context ⬝Added classes, properties & constraints to specify •The entity or process being evaluated & described •The process(es) & tools used to generate the data •Entity, process & attribute types via terminologies ⬝ChemDCAT-AP (aka DCAT-4C-AP) ⬝DCAT-AP PLUS & restrictions shared in all chemistry specific contexts ⬝MIChI schemas ⬝ChemDCAT-AP & specific MIChI requirements ⬝Developed by domain experts & MIChI admins 3 ChemDCAT-AP NMR MIChI MS MIChI Reaction MIChI … MIChI PLUS context
DCAT-AP-PLUS 4 PLUS context ChemDCAT-AP NMR MIChI MS MIChI Reaction MIChI … MIChI PLUS context ⬝KISS → extended DCAT-AP only with ⬝PROV, ⬝DCTerms & ⬝QUDT ⬝Domain agnostic → to be reusable in other projects & contexts
DCAT-AP-PLUS 5 PLUS context
DCAT-AP-PLUS
ChemDCAT-AP 7 PLUS context ⬝Imports DCAT-AP PLUS ⬝Adds requirements shared by NFDI4Chem & NFDI4Cat ⬝ChemicalEntity, Atom, Substance, Sample, Reaction, Reagent, Solvent, Catalyst, Yield, Pressure, … ⬝Mapped to chemistry specific ontologies ChemDCAT-AP NMR MIChI MS MIChI Reaction MIChI … MIChI PLUS context
MIChI formalized with ChemDCAT-AP PLUS context ⬝Imports ChemDCAT-AP ⬝MIChI profiles must use the DCAT-AP PLUS patterns as a template ⬝But can be mapped to more relevant BFO based ontologies ⬝A MVP formalization of the MARGARITAS (NMR MIChI ) ⬝Only the required elements formalized ChemDCAT-AP NMR MIChI MS MIChI Reaction MIChI … MIChI PLUS context
ChemDCAT-AP - Next Steps PLUS context Mentionable information on its development history ⬝Recently split MVP github.com/StroemPhi/dcat-4C-ap into ⬝github.com/nfdi-de/dcat-ap-plus ⬝github.com/nfdi-de/chem-dcat-ap ⬝github.com/NFDI4Chem/MIChI Next Steps ⬝Update documentation and use newly minted w3id PURLs ⬝Activate automatic Python Package Index (PyPI) publishing workflow ⬝Fix some minor issues in the SHACL generator of LinkML upstream ⬝Paper for 19th International Conference on Metadata and Semantics Research got accepted ChemDCAT-AP NMR MIChI MS MIChI Reaction MIChI … MIChI PLUS context