React4Cat: classifying reaction via functional groups and SHACL-AF

Presentation given at the Ontologies4Chem Workshop 2025. Abstract: Classifying datasets based on their content is an important task for making data FAIR. In the domains of chemistry and, more specifically, the subdomain of catalysis, this is most often not a trivial task, since experiments usually lead to side reactions, which should also be documented. This is where an optimized Reac4Cat aims to ease this task by classifying datasets against established reaction databases and by comparing and classifying reactions based on functional group chemistry. To facilitate this, classic ontology logic is not sufficient. Therefore, an additional classifying mechanism based on SHACL’s advanced feature set is implemented, using SAPRQL-based construct queries to establish new relations and add an extra layer of logic. --- This research was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation), grant number 441926934 (NFDI4Cat).