Advancing Digital Catalysis Through Data & Collaboration
What is the UK Catalysis Hub?
Established in 2013 with support from EPSRC, the UK Catalysis Hub is a national centre for catalytic science located at the Research Complex at Harwell. It brings together multidisciplinary teams from across the UK to address complex scientific and technological challenges in catalysis, including those related to data management and integration.
The Hub supports the development of shared data infrastructure, promotes the use of open and interoperable formats, and collaborates with national facilities to enable advanced catalyst characterisation. It also plays a key role in training and mentoring early career researchers, equipping them with best practices in data handling and analysis.
With renewed funding through to 2032, the Hub is expanding its efforts to integrate data science, simulation, and automation into catalysis workflows, providing strategic leadership and advocacy for the UK catalysis community and ensuring that catalytic research delivers long-term economic, environmental, and societal impact.
The Challenge: Fragmented Data in Catalysis Research
Catalysis research generates diverse data types, from raw measurements and simulation outputs to processed results and visualisations, often stored across disconnected repositories including institutional archives, facility databases, publisher platforms, and general-purpose repositories.
The absence of standardised formats, structured metadata, and clear provenance makes it difficult to locate, interpret, and reuse this data. Researchers frequently encounter barriers when attempting to verify data origins or reproduce published findings, with reproduction of results often only partially successful due to missing parameters, proprietary formats, and unreferenced standards.
These challenges underscore the need for robust infrastructure that supports consistent data publishing, automated provenance tracking, and seamless integration with analysis tools, enabling catalytic research to be more reproducible, reusable, and scalable.
Driving Innovation Through Data
The UK Catalysis Hub’s work with PSDI is helping to connect catalysis research with national digital infrastructure, developing shared tools and workflows that benefit the wider community.
CATALYSIS DATA INFRASTRUCTURE (CDI) DATABASE
The CDI Database underpins the knowledge graph of the catalysis research community, linking publications, data, researchers, institutions, and research themes. It enables data discovery, showcases collaborations, and provides insights into research output across the community.
CDI BIBLIOGRAPHIC DATA WEB SERVICE
The CDI data is accessible programmatically through custom web services, allowing each entity to respond to API calls with JSON data. This enables custom views, third-party integrations, and automated reporting, such as the Hub’s own publications pages.
CDI PORTAL
The thematic portal for the UK Catalysis Hub provides summary reports on publications, authors, institutions, and research impact, tracking changes over time to surface emerging trends across the catalysis community.
THEMATIC PORTAL CODE
The portal code is fully open source, allowing communities to customise it to meet their specific needs. It supports rapid deployment and personalisation, and can be adapted for institutional servers or commercial platforms.
Partnership with PSDI
In 2023, the UK Catalysis Hub began a pilot collaboration with PSDI to explore how the scientific computing and catalysis communities could jointly address persistent challenges in data management and reproducibility. This partnership was launched through a joint case study titled “Data and Simulation Driven Understanding of Catalytic Activity,” which examined how simulation data, experimental results, and processing workflows could be integrated to support more reproducible and reusable research.
The collaboration originated through a project with Scientific Computing at RAL, involving Professors Barbara Montanari and Brian Matthews. It focused on two primary goals: establishing community approaches for storing and managing catalysis data, and developing automated workflows and workbenches, including synchrotron data analysis pipelines, now accessible to the community via Galaxy.
This pilot laid the foundation for shared workflows, data catalogues, and tools that connect catalysis research with broader digital initiatives. By linking locally developed workflows to PSDI’s infrastructure, the partnership supports reproducibility, automation, and cross-community knowledge exchange.
The UK Catalysis Hub Team
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Collaboration
Beyond its technical outputs, the collaboration has facilitated knowledge exchange with future partners such as the Ada Lovelace Centre, ensuring that digital and computational advances in catalysis are integrated into national infrastructure. The Hub’s work with PSDI is helping to establish consistent standards and unlock greater value from catalytic research by making data more accessible, interoperable, and impactful.
Looking Ahead
With renewed funding and a strengthened digital focus, the UK Catalysis Hub is well positioned to expand its collaboration with PSDI. Together, the two organisations are laying the groundwork for a future in which catalysis data is not only reproducible but also drives innovation across chemistry, materials, and sustainable technologies.