Hybrid workshop | ICIQ Auditorium and Microsoft Teams

FAIR Data in
Chemistry:
Current Trends FAIR Data
in
Chemistry:
Current
Trends

A focused workshop on FAIRification, metadata, semantic resources, interoperable chemical data ecosystems, and HPC-enabled chemistry workflows.

Date 23 October | International Mole Day

Format In person and online

Capacity Limited to 50 participants

Registration Deadline: 11 September

Connecting chemistry data, computation, and reuse

Advanced instrumentation and data-intensive experimental techniques are producing large, complex datasets across the chemical sciences. These data, together with simulations and derived results, are now an essential component of HPC-enabled chemical research.

This workshop addresses the state of the art in curation, management, and FAIRification of experimental and computational chemistry data, with examples from initiatives including ioChem-BD, Chemotion, PANOSC, and EOSC-related projects.

The event is aimed at researchers, data stewards, infrastructure providers, computational chemists, materials scientists, ontology developers, HPC users, and Open Science professionals.

Why 23 October

The workshop meets on International Mole Day, a fitting date for a practical conversation about making chemical knowledge measurable, connected, and reusable.

01 FAIR data practices

02 Metadata schemas

03 Ontologies and semantic resources

04 Interoperable chemical data ecosystems

05 Research data management

06 HPC-enabled chemistry workflows

07 Open Science initiatives

08 Chemical knowledge bases

Registration

Participation is free of charge. Registration is required for both attendance modes, and in-person places are limited.

Registration deadline: 11 September

In-person attendance is limited to 50 participants.

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Programme

Provisional schedule. Session titles, speakers, and timings may still change.

08:30 - 09:00

Registration & Welcome Arrival, coffee, and first connections at ICIQ.

09:00 - 09:30

Opening Session & RES Overview Why FAIR chemistry data matters for the Spanish supercomputing ecosystem.

09:30 - 10:15

Ontologies and Semantic Resources Shared vocabularies for experimental and computational chemistry.

10:15 - 10:45

Coffee Break & Networking

10:45 - 11:30

Materials Science Data From characterisation data to interoperable materials knowledge.

11:30 - 12:15

Computational Chemistry Metadata Capturing provenance, methods, parameters, and derived results.

12:15 - 12:45

Electrochemical Data Platforms Practical approaches for structured, reusable electrochemistry datasets.

12:45 - 14:10

Lunch Break

14:15 - 14:45

FAIR Chemical Data Management Practices that help datasets survive beyond a single project.

14:45 - 15:30

EOSC / OSCARS Related Session Connecting chemistry services with European Open Science infrastructure.

15:30 - 15:45

Coffee Break

15:45 - 16:15

Roundtable Discussion: Interoperable Chemical Data Ecosystems What needs to connect next: repositories, lab systems, simulations, and users.

16:15 - 16:45

Closing Session & Next Steps

16:45 - 17:00

Farewell & Networking

Venue and Online Participation

The event is hybrid, with in-person participation at ICIQ and online access through Microsoft Teams.

In-person attendance

Institute of Chemical Research of Catalonia (ICIQ), Auditorium.

Capacity is limited to 50 participants. Registered attendees will receive practical venue details before the event.

Designed for discussion across research, data stewardship, and infrastructure teams.
Networking moments are built into the morning, lunch, and closing sessions.