Veranstaltungsprogramm

This poster provides an updated overview of the current state of the federation of repositories for chemistry data in NFDI4Chem and outlines the plans for the next funding period (5 years), focusing on new integrations, ongoing challenges, and the roadmap for future improvements. It highlights how NFDI4Chem is evolving to support the chemistry community by fostering an interoperable network of research data repositories.

Building on the achievements of the NFDI4Chem consortium within the NFDI framework, Task Area 3 (TA3 - repositories) continues its mission to develop a federated system of chemistry repositories for the efficient collection, management, and reuse of research data. During the first funding phase, we focused on strengthening the federation by implementing enhanced metadata standards, APIs, protocols, and community-relevant vocabularies and ontologies. This work involved continuous gap analyses, community engagement, and developing clear criteria to assess repository readiness. [1]

Our knowledge base article, “Choose a Repository”, helps researchers select the appropriate repository for their specific data type and needs.[2]

The current federation includes repositories such as:

- Chemotion (processes and analytics)

- RADAR4Chem (multidisciplinary)

- nmrXiv (NMR data)

- MassBank EU (mass spectral data)

- Suprabank (intermolecular and supramolecular interactions)

- STRENDA DB (enzymology data)

- NOMAD (simulation data)

- VibSpecDB (vibrational spectroscopy, pre-release version)

After the initial repository selection, efforts are now directed at consolidating and expanding the federation to include additional repositories that meet evolving NFDI4Chem standards. [1,3]

Close collaboration with repository teams has refined technical interoperability, with significant progress made in compliance with standards (such as MIChI), as many repositories have adapted accordingly.

TA3 has conducted evaluations to identify gaps in data type coverage and collaborated with repository leaders to address these issues through targeted adaptations or by onboarding new repositories. [3] Our goal is to ensure that all repositories in the federation meet the highest standards for data accessibility and usability, providing comprehensive coverage across all chemistry subdisciplines. This will enhance publishing and archiving facilities for researchers while improving the overall research experience.

In the next funding phase, we will continue systematic gap analysis to prioritise areas that need adaptations or new integrations. We are also assessing other relevant repositories and projects in chemistry for potential integration into NFDI4Chem. Repositories that meet the evolving needs of researchers and align with our criteria will be incorporated, expanding the available resources.

TA3 remains focused on maintaining and optimising the federated repository system established in the first phase. This includes improving user interfaces, metadata standards, and machine-actionable workflows in collaboration with other task areas. We aim to develop sustainable operational models while onboarding new repositories that meet our standards.

Additionally, we will continue to strengthen international collaboration through ongoing partnerships with FAIRsharing, including curating our collection of standards and repositories.[4] Tracking data reuse and citations will help evaluate our success in promoting the publication and reuse of high-quality, FAIR data within the chemistry community.

References

[1] https://zenodo.org/records/8199755

[2] https://knowledgebase.nfdi4chem.de/knowledge_base/docs/choose_repository/

[3] https://zenodo.org/records/8347993

[4] https://fairsharing.org/5027