1. Metadata for structural science Workshop on research metadata in context Nijmegen, 7–8 September 2010 Simon Lambert STFC e-Science UK

2. Scope: ‘structural science’ Metadata for scientific studies ‘Structural science’: chemistry, materials, earth science, … Research metadata in context, Nijmegen, 7–8 Sep 20102 ExperimentsSimulations Analyses Scale/complexity Data life cycle Discipline

3. Motivation Diamond Light Source ISIS Others Research metadata in context, Nijmegen, 7–8 Sep 20103

4. Motivation Research metadata in context, Nijmegen, 7–8 Sep 20104 4 Data Store Data Data Store Data Experiment Data Analysis Simulation Data Experiment

5. Principles Core Scientific Metadata Model (CSMD) Study-oriented Modelling of data holdings Distinguish logical data holding from data location Research metadata in context, Nijmegen, 7–8 Sep 20105

6. Principles Research metadata in context, Nijmegen, 7–8 Sep 20106 Investigation PublicationKeywordTopic Sample Sample Parameter Dataset Dataset Parameter Datafile Datafile Parameter Investigator Related Datafile Parameter Authorisation

7. Implementation Modelling scientific activity … –Policy –Programme –Study –Investigations Experiments Measurements Simulations Research metadata in context, Nijmegen, 7–8 Sep 20107

8. Implementation … and modelling data holdings –Three layers Experiment Logical data Physical files Research metadata in context, Nijmegen, 7–8 Sep 20108

9. Use ICAT: information catalogue collates metadata from different stages of experimental lifecycle Integrates with systems supporting each stage –Published as web service interface for end-user applications Web-based client ‘Data Portal’ for browse/search Research metadata in context, Nijmegen, 7–8 Sep 20109

10. Use Research metadata in context, Nijmegen, 7–8 Sep 201010 ICAT software suite, providing the crucial integration of key functions

11. Use ICAT may be federated across facilities Robust software now running at ISIS and Diamond Light Source Evaluation and potential use at other institutes Research metadata in context, Nijmegen, 7–8 Sep 201011

12. Development and outlook Scenarios for integration over scale –Lone researcher –EPSRC National Crystallography Service –Diamond and ISIS Research metadata in context, Nijmegen, 7–8 Sep 201012

13. Development and outlook Ontologies, domain-specific vocabularies Link to publications Derived and resultant data Preservation information Security model In progress: I2S2 information model Research metadata in context, Nijmegen, 7–8 Sep 201013