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Work Package 4 was lead by Simon Coles. This work package ran a series of case studies with a number of partners to develop exemplars and trials to scope PSDI. The objective of WP4 was to augment the community consultation and technology work (WPs 2/3) with focused, practical applications, testing particular aspects of the infrastructure. Through a combination of test implementations and desk-based analysis, this WP contributed domain specific results to the overall recommendations and specifications of this pilot project. These case studies demonstrated the potential benefits of PSDI and indicated the work to be continued in later phases. Case studies were selected to represent as many elements of the infrastructure and its user communities as possible. Topics explored in the case studies included exploring data pathways, combination, surfacing data and more.
In the Pilot phase we were undertaking work in 8 separate case studies run by researchers across our collaborating partners. The 8 case studies covered a wide range of the different research areas, techniques and infrastructure requirements. The case studies split into two categories, scientific disciplines and underpinning methods. The case studies predominantly spanned the pillars 1 to 3 (Facilities, institutes and hubs; National research facilities; Computational initiatives). However, they also touched on the more diverse 4th pillar (Institutions, groups and laboratories). The case studies formed the basis of a library of case studies, which were supplemented with examples arising from WP2, and as the project progressed, they were opened up so that anyone could contribute to a study and feed into the evolving requirements.
The 8 case studies are outlined below.
CS1: Data and Simulation driven understanding of catalytic activity
Aim: Demonstrate the practice and value of linking and combining data from across experimental data facilities.
CS2: Exploring CSD-Theory as a tool for assisting materials discovery
Aim: Assess the performance of the CCDC’s new CSD-Theory suite as a medium to link simulation and laboratory materials science in a multi-stage workflow involving computational crystal structure prediction (CSP) (Southampton) and high-throughput automated synthesis and analysis (Liverpool)
CS3: Combining data sources in Materials Physics
Aim: Evaluate the requirements for storing experimental and Natural Language Processing (NLP) mined data.
CS4: Spectroscopic data infrastructure
Aim: Evaluate technology and data requirements to underpin spectroscopy characterisation techniques across all disciplines using the infrastructure
CS5: Data curation and availability at instrument-based facilities
Aim: To understand facility data management necessary to publish standalone datasets, to support e.g. formal publishing routes or for machine learning within the National Research Facility for lab-based X-ray CT
CS6: Process Recording and Digital Research Notebooks
Aim: Assess process recording requirements and the associated digital landscape. Investigate Digital Research Notebooks (DRN) and evaluate their suitability as generic recording systems to support diverse workflows
CS7: Data trust, sharing & preservation
Aim: Explore data trust and sharing framework for applicability to PSDI and develop recommendations for preservation and curation approaches
CS8: The Role of Structure in Physical Sciences Data Management
Aim: To probe the requirements for structure-specific metadata to support data management of specific resources, and understand the potential for linking, discovery and machine learning
The intended outputs of WP4:
- Recommendations from case studies
- Any specifications from case studies
- Commonalities between case studies
- Library of use cases