Ontologies4Chem: the landscape of ontologies in chemistryFor a long time, databases such as CAS, Reaxys, PubChem or ChemSpider mostly rely on unique numerical identifiers or chemical structure identifiers like InChI, SMILES or others to link data across heterogeneous data sources. The retrospective processing of information and fragmented data from text publications to maintain these databases is a cumbersome process. Ontologies are a holistic approach to semantically describe data, information and knowledge of a domain. They provide terms, relations and logic to semantically annotate and link data building knowledge graphs. The application of standard taxonomies and vocabularies from the very beginning of data generation and along research workflows in electronic lab notebooks (ELNs), software tools, and their final publication in data repositories create FAIR data straightforwardly. Thus a proper semantic description of an investigation and the why, how, where, when, and by whom data was produced in conjunction with the description and representation of research data is a natural outcome in contrast to the retrospective processing of research publications as we know it. In this work we provide an overview of ontologies in chemistry suitable to represent concepts of research and research data. These ontologies are evaluated against several criteria derived from the FAIR data principles and their possible application in the digitisation of research data management workflows.
Reviving nmrCV or integrating it with CHMO?In NFDI4Chem we identified the need for ontology terms that can be used to annotate NMR spectroscopy datasets within repositories such as nmrXiv. Although nmrCV already provides more domain specific terms than the Chemical Methods Ontology (CHMO) which can be reused, it is currently not actively maintained, was deliberately designed as a rather flat controlled vocabulary for the file format nmrML and contains issues to be resolved, especially when considered as a possible ontology module within a larger chemical ontology framework. Given these circumstances we would like to discuss how nmrCV could be revived to add new needed terms and axioms or whether it would be better to integrate it into CHMO. The focus of this discussion will be on the use case requirements of nmrXiv and the NFDI4Chem Terminology Service as possible tools to help manage this process.
Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.