How do we use metadata to plug your Physical Science data or software into PSDI? - A PSDI Webinar

How do we use metadata to plug your Physical Science data or software into PSDI? Dr Aileen Day (PSDI metadata lead) PSDI webinar (11th December 2025) Please use the Q&A and Chat feature if you have a question during this webinar and we will answer them at an appropriate time Outline Overview of PSDI and metadata Onboarding a PSDI resource PSDI terminology PSDI Resource Catalogue PSDI Cross Data Search Advice for data-level metadata Outline Overview of PSDI and metadata Onboarding a PSDI resource PSDI terminology PSDI Resource Catalogue PSDI Cross Data Search Advice for data-level metadata What is PSDI? UK funded project through the UKRI Digital Research Infrastructure theme (DRI) via EPSRC Developed out of a community statement of need Lead institutions: University of Southampton and Science and Technology Facilities Council (STFC) First launch of resources are now live! https://www.psdi.ac.uk the glue that brings PSDI together PSDI metadata https://data-search.psdi.ac.uk/ https://resources.psdi.ac.uk/ PSDI Metadata Top-level PSDI metadata Documentation PSDI Metadata – top-down approach Metadata about resources Metadata about properties within resources Metadata about data within resources Metadata about data provenance Metadata that supports PSDI Resource Catalogue Metadata that supports PSDI Cross Data Search PSDI Metadata – using existing standards Wherever possible we use existing standards, ontologies, vocabularies, community best practices e.g. Following CDIF1,2 recommendations CDIF is “first and foremost a practical exercise: how can we find a set of common standards and technology approaches that will enable us to implement FAIR for cross-domain scenarios using things which exist today” 1. D2 .3 Cross-Domain Interoperability Framework CDIF Report (Synthesising Recommendations for Disciplines and Cross-Disciplinary Research Area report) is a recent WorldFAIR output 2. https://cross-domain-interoperability-framework.github.io/cdifbook/introduction.html PSDI Metadata – using existing standards PSDI PSDI terminology PSDI Resource Catalogue PSDI Cross Data Search SKOS vocabulary (https://www.w3.org/TR/skos-primer/) DCAT resource catalogue (https://www.w3.org/TR/vocab-dcat-3/) OPTIMADE (https://www.optimade.org/ ) People Organizations ORCID (https://orcid.org/) ROR (https://ror.org/ ) Onboarding a PSDI resource step 1: high level resource description Resource theme: Collaborative Computational Project for NMR Crystallography (CCP-NC) Data: Collaborative Computational Project for NMR Crystallography (CCP-NC) Magres Database Tools: - Collaborative Computational Project for NMR Crystallography (CCP-NC) MagresView 2.0 Library - Soprano Service: - Collaborative Computational Project for NMR Crystallography (CCP-NC) MAGRES Database Search - Collaborative Computational Project for NMR Crystallography (CCP-NC) 2.0 MagresView Terminology defines structure of PSDI What we Provide pages Terminology defines structure of PSDI What we Provide pages Outline Overview of PSDI and metadata Onboarding a PSDI resource PSDI terminology PSDI Resource Catalogue PSDI Cross Data Search Advice for data-level metadata PSDI Metadata DCAT Resource Catalogue What we Provide - PSDI (https://resources.psdi.ac.uk/ ) PSDI Metadata DCAT Resource Catalogue Resources, descriptions and details are retrieved from DCAT jsonld metadata https://metadata.psdi.ac.uk/psdi-dcat.jsonld DCAT format (https://www.w3.org/TR/vocab-dcat-3/ ) Onboarding a PSDI resource step 2: plug into resource catalogue Python scripts feed these into psdidcat.jsonld Currently gather resource theme and resource descriptions in Excel templates, collaboratively with resource owners Outline Overview of PSDI and metadata Onboarding a PSDI resource PSDI terminology PSDI Resource Catalogue PSDI Cross Data Search Advice for data-level metadata PSDI Cross Data Search PSDI Cross Data Search uses OPTIMADE We require the resource data to align with OPTIMADE core properties and PSDI namespace properties for maximum searchability… Resources feed into PSDI Cross Data Search either by: 1. Becoming an OPTIMADE database provider and realising an OPTIMADE API to serve data from one or more databases 2. Indexing data via backend PSDI indexing service (via an alternative API) If it is a crystal structure searching on custom properties for cell parameters: a, b, c, alpha, beta, gamma will be linked up with definitions in the cif namespace (note that OPTIMADE captures the alternative lattice vectors (lattice_vectors) which we do not use but can be searched on in Advanced Search) PSDI – find a substance PSDI – find a substance If it is a molecule searching on custom properties - InChI and SMILES molecular descriptors simple text search currently There is work on a OPTIMADE cheminformatics namespace for to standardise these searching on custom properties InChI and SMILES ) molecular descriptors simple text search currently There is work on a OPTIMADE cheminformatics namespace for to standardise these PSDI – find a substance If it is a molecule Moleculedrawer available in PSDI search Onboarding a PSDI resource step 3: plug into PSDI Cross Data Search Do you want to plug your data source into PSDI Cross Data Search? If so: Align your properties to make them compatible Align substance definition and properties to OPTIMADE structures endpoint where applicable, particularly those which have been highlighted above in PSDI Cross Data Search Also align with some developmental OPTIMADE namespaces cif namespace and cheminformatics namespace as extensions Align linked publication details to OPTIMADE references endpoint In the future we will develop a PSDI namespace to provide definitions of other searchable properties Consider how your data will feed into PSDI Cross Data Search - either by: 1. Becoming an OPTIMADE database provider and realising an OPTIMADE API to serve data from one or more databases 2. Indexing data via backend PSDI indexing service (via an alternative API) Guidance for PSDI contributors https://guidance.psdi.ac.uk/docusaurus-pages/docs/guidance/metadata/psdimetadata/guidance-for-contributors/psdi-metadata-recommended-fields Guidance for PSDI contributors https://guidance.psdi.ac.uk/docusaurus-pages/docs/guidance/metadata/psdimetadata/guidance-for-contributors/psdi-metadata-recommended-fields Outline Overview of PSDI and metadata Onboarding a PSDI resource PSDI terminology PSDI Resource Catalogue PSDI Cross Data Search Advice for data-level metadata Advice for data-level metadata Overview of PSDI and metadata Onboarding a PSDI resource PSDI terminology PSDI Resource Catalogue PSDI Cross Data Search Advice for data-level metadata Best practices for describing common chemistry entities Molecules Reactions MIChIs from National Forschungsdaten Infrastruktur (NFDI) Best practices for describing molecules https://guidance.psdi.ac.uk/docusaurus-pages/docs/guidance/metadata/psdimetadata/guidance-for-contributors/psdi-metadata-recommended-fields Best practices for describing reactions https://guidance.psdi.ac.uk/docusaurus-pages/docs/guidance/metadata/psdimetadata/guidance-for-contributors/psdi-metadata-recommended-fields