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Integrated research data management in the Structural Sciences

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ManjulaPatel

A presentation given by Manjula Patel (UKOLN, University of Bath) at the I2S2 workshop "Scaling Up to Integrated Research Data Management", IDCC 2010, 6th December 2010, Chicago. http://www.ukoln.ac.uk/projects/I2S2/events/IDCC-2010-ScalingUp-Wksp/

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Outline ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],Diamond Light Source (DLS), Science & Technology Facilities Council, UK
I2S2 Project Overview ,[object Object],[object Object],[object Object],[object Object]
Objectives Scale and complexity : small laboratory to institutional installation to large scale facilities e.g. DLS & ISIS, STFC Interdisciplinary issues : research across domain boundaries Data lifecycle : data flows and data transformations over time University of Cambridge (Earth Sciences) DLS & ISIS, STFC EPSRC National Crystallography Service University of Cambridge (Chemistry)
Research Data & Infrastructure ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Earth Sciences, Cambridge ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Earth Sciences, Cambridge: Typical workflow Martin Dove & Erica Yang, July 2010
Chemistry, Cambridge ,[object Object],[object Object],[object Object],[object Object],EPSRC National Crystallography Service, University of Southampton, UK
EPSRC NCS, Southampton ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],EPSRC NCS: typical workflow GETDATA XPREP SHELXS SHELXL ENCIFER CHECKCIF BABEL CML & INCHI RAW DERIVED DATA RESULTS DATA <id>.htm <id>.hkl <id>_0kl.jpg <id>_h0l.jpg <id>_hk0.jpg <id>_crystal.jpg <id>.prp <id>_xs.lst <id>_xl.lst <id>.res <id>.cif <id>_checkcif.htm <id>.mol <id>.cml <id>_inchi.cml
DLS & ISIS, STFC ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Generalised Requirements ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
An Idealised Scientific Research Activity Lifecycle Model
An Idealised Scientific Research Activity Lifecycle Model Research Management (CERIF) Data Management and Provenance (CSMD, OPM) Software descriptions Bibliographic records (FRBR, SWAP) Curation (OAIS, PREMIS) Dublin Core, Ontologies DRM, Creative Commons
Core Scientific Metadata Model http://code.google.com/p/icatproject/ Proposals Experiments Analysed Data Publications ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],Investigation Publication Keyword Topic Sample Sample Parameter Dataset Dataset Parameter Datafile Datafile Parameter Investigator Related Datafile Parameter Authorisation
CSMD-Core ,[object Object],[object Object],Erica Yang, STFC, 2010
oreChem Model ,[object Object],[object Object],[object Object],Mark Borkum, Soton, Feb 2010
I2S2 Integrated Information Model ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Data analysis workflow Data analysis folders A rchive B rowse R estore Derived Data Scientific software: Gudrun
I2S2-IM
Testing the I2S2-IM ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Cost-Benefits Analysis ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Conclusions ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Project Team ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[email_address] http://www.ukoln.ac.uk/projects/I2S2/

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Integrated research data management in the Structural Sciences

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  • 4. Objectives Scale and complexity : small laboratory to institutional installation to large scale facilities e.g. DLS & ISIS, STFC Interdisciplinary issues : research across domain boundaries Data lifecycle : data flows and data transformations over time University of Cambridge (Earth Sciences) DLS & ISIS, STFC EPSRC National Crystallography Service University of Cambridge (Chemistry)
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  • 7. Earth Sciences, Cambridge: Typical workflow Martin Dove & Erica Yang, July 2010
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  • 13. An Idealised Scientific Research Activity Lifecycle Model
  • 14. An Idealised Scientific Research Activity Lifecycle Model Research Management (CERIF) Data Management and Provenance (CSMD, OPM) Software descriptions Bibliographic records (FRBR, SWAP) Curation (OAIS, PREMIS) Dublin Core, Ontologies DRM, Creative Commons
  • 15.
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  • 19. Data analysis workflow Data analysis folders A rchive B rowse R estore Derived Data Scientific software: Gudrun
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Editor's Notes

  1. Non-intrusive soln, so researchers can concentrate on research Try not to Demand users to change their established practice Change their programs Change deployment platform Change their programs’ interface Change how their programs interact with their data Try to Adapt to their existing practice Allow them to use their favourites (program, language, platform, OS, format, file system, …) Make their life easier Ask them to do as little as possible
  2. Could drop this slide if too many.
  3. Software study: two fortran programs, one Java gui Understanding the data: correction data, sample data, calibration data Learn about the software from the scientists