Transforming Catalysis with a Unified Digital Ecosystem

The NFDI4Cat initiative addresses the lack of standards and data heterogeneity in catalysis by developing an integrated digital ecosystem. Core services – Meta4Cat, Repo4Cat, PID4Cat, Voc4Cat, and TRIQ – implement FAIR principles through centralized access, persistent identifiers, standardized vocabularies, and semantic metadata. This infrastructure supports structured data management, enhances interoperability, and enables collaborative research. The modular architecture is extensible and adaptable to evolving needs in catalysis and beyond. Catalysis research relies on diverse and often heterogeneous data sources. To facilitate efficient data exchange, interoperability, and long-term reusability, the NFDI4Cat initiative establishes a comprehensive research data infrastructure. Its modular architecture includes approximately 30 tools and services, which are being developed and integrated to support standardized, semantically enriched data management across the catalysis domain. Among the developed central tools and services, Meta4Cat [1] serves as the primary access point for researchers, providing a unified interface to access various datasets and other digital artifacts within the NFDI4Cat infrastructure. This meta portal simplifies navigation and offers centralized access to integrated resources, ensuring efficient utilization of the ecosystem. Repo4Cat [2], the central data repository based on the Dataverse software, supports the storage, organization, and sharing of catalytic research data. It integrates seamlessly with other tools, promoting long-term data preservation and secure access. PID4Cat [3], a persistent identifier system, building upon a handle system, adds a custom, REST based API to a handle server and offers a LinkML model for PID-related metadata. It ensures reliable identification and traceability of datasets and other digital artifacts, supporting reproducibility and transparency in data management. The automated assignment of datasets with PIDs from the PID4Cat service is tested in research data management tools, like the LARAsuite [4] and a plugin is are provided [5]. Voc4Cat [6] is a SKOS-based vocabulary. It standardizes terminology across all subdisciplines of catalysis, fostering research collaboration, improving interoperability and discoverability of datasets. Users can easily contribute through a GitHub-based workflow, building upon the voc4cat Python package [7]. TRIQ [8], a web-based application, facilitates user-friendly generation and browsing of RDF metadata fully integrating with the Metadata4Cat [9] ontology for enhanced semantic data representation. The NFDI4Cat ecosystem significantly enhances data management and interoperability in catalysis research. Meta4Cat, hosting over 10.000 records, optimizes dataset navigation. Repo4Cat provides secure storage and long-term access, while PID4Cat ensures reliable identification and traceability through persistent identifiers. Voc4Cat enables consistent annotation by standardizing terminology across subdisciplines. Together, these services advance the digital transformation of catalysis by promoting standardization, usability, and FAIR data practices. The next development phase will prioritize deeper integration of core services and alignment with cross-consortial metadata standards such as DCAT-AP, or integration with cross-domain terminology services like TS4NFDI. Planned activities include the implementation of automated metadata pipelines, ontology-driven annotation workflows, and user-friendly interfaces. Enhancing interoperability with external systems (e.g., ORCID, Base4NFDI) and improving scalability will ensure long-term applicability. These efforts aim to further strengthen FAIR-compliant research data management in catalysis and related scientific domains.