FAIR publishing of chemistry research data objects.

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25 Jan 2021

FAIR publishing of chemistry research data objects.

Submitted by Abraham Nieva de la Hidalga

Meeting objectives: 


  • Engage the Chemistry Research Data IG, Photon and Neutron Science community IG, and other IG with overlapping interests, in the discussion about FAIR publishing of data objects.
  • Discuss the status of [FAIR] data publishing practices in Chemistry Research.
    • Current barriers/limitations of data publishing practices.
    • Opportunities for improvement.
  • Start a list of requirements for ‘FAIRification’ of existing data objects, such as:
    • [Re]Discovery and Linking of published research data objects.
    • Linking to institutional repositories.
  • Present relevant use cases for further exploitation of FAIR data.
    • FAIR data registries.
    • Scientific Workflows.
  • Towards a Working Group for Chemical Research Data
    • Data backlog: rescue of existing data (annotate, identify, link)
    • New Data: born FAIR
    • Creation and promotion of standards
    • Promotion of existing and new FAIR repositories
    • The Role of Specialised Indexes/Catalogues (like the CDI)
Meeting agenda: 

Collaborative notes (main session): https://docs.google.com/document/d/1Ph9XwFo1CjA9_flN4jqvqxsw2TN-VQG4Sb0yfxRPsl8/edit?usp=sharing

Collaborative session notes (repeat session): https://docs.google.com/document/d/1LrdY5PvYvP8lf-ASb8RLT0ohYY50nOQh591_ppEmpQA/edit?usp=sharing


Presentations (~10 min + 5 min QA)

  • Advances of the Chemistry Research Data IG:
    • Related  initiatives in the chemistry research community(IUPAC, InChI Trust, GO FAIR ChIN).
    • Stages of alignemet with the FAIR data principles for publishing of chemistry research data.
    • Updates on activities of the CRD IG.
  • Use case 2: FAIR data sources as the foundation of scientific workflow platforms
    • Persistent Identifier to facilitate the use of data generated form facilities instruments, samples and collections.
    • Integration of Jupyter Notebooks in the FAIR data ecosystem supporting access to data, methods and resources.
    • The JupyterLab Data registry.
  • Use case 1: FAIRness of research data objects the case of Catalysis Data
    • Existing platforms publishing research data
    • The connection between publications and research data
    • Use case: FAIRness of research data from UK Catalysis Hub
    • QA

Discussion (~40 min)

  • Data publishing practices: barriers and opportunities
  • [Re]Discovery and linking of published research data (Institutional Repositories, Research Facilities, Specialised Databases)
  • List of requirements to facilitate FAIR publishing of research data
  • Next steps


Type of Meeting: 
Working meeting
Short introduction describing any previous activities: 

There are many initiatives taking place across the chemistry community in organisations such as IUPAC, InChI Trust, GO FAIR ChIN. These initiatives are at different stages of alignemet with the FAIR data principles for publishing of chemistry research data. We want to take this oportunity to update the wider RDA community about these advances and their links to the activities of the Chemistry Research Data IG.

The further exploitation of FAIR data will be revisited, in the context of planned developments of data repositories within STFC and associated facilities (Diamond, ISIS, and CLF). We will present the efforts for the integrating FAIR data repositories into scientific workflows, using examples based on real-world use cases. We wan to motivate the discussion of how these objectives can be further developed by working with other groups in the RDA.

The analysis of the UK Catalysis Hub publications and associated data objects found that, while the rate of the publications including some form of data has increased, the alignment of those data to FAIR data principles is still in very early stages. We think that unless a specific framework for the FAIR publishing of data is established, the current practices for publishing research data will continue. The effort required for determining if the published data was FAIR pointed to some suggestions for improving FAIRness in future data publications.

BoF applicant serving as contact person: 
Meeting presenters: 
Ian J. Bruno (CCDC), Brian Matthews (STFC), Abraham Nieva de la Hidalga (UKCH)
Avoid conflict with the following group (1): 
Avoid conflict with the following group (2): 
Contact for group (email):