CrystalGrid 2004

1. CrystalGrid 2004 • Aspects of Current CDS Service • Interactions with e-Science

2. CDS Overview • Grant funded by EPSRC • Based at Daresbury Lab (CCLRC) • Present Service started 1993 • 4 staff • Provide access to data, support and training • Service free of charge to users • Currently 3300+ users from 100+ sites

3. Database coverage • Crystallography • Synthetic Organic Chemistry • Spectroscopy • Physical Chemistry

4. Help/support • Website - http://cds.dl.ac.uk/cds • Phone/email us • Manuals - mostly online • Online help • Online tutorials • Flash movies

5. Registration • Online system • Individual ids required • Current Rep

6. CDS Refunding Latest 3 years Refunding Grant began 1/4/04 • CDS continues to be supported by four staff members • Boost to Physical Chemistry holding with successful application for funding for DETHERM thermophysical properties database • Starting major publicity iniative with ambitious site visits programme • Interim review of Service in 2005

7. Physical Chemistry • DETHERM • One of the world's largest thermophysical property databases of pure compounds and compound mixtures • Contains 4.9 Million data sets for around 130,000 systems (about 24,000 pure substances and 106,000 mixtures) • covering more than 500 property fields.

8. Physical Chemistry The recent CDS renewal grant included funding to acquire a full set of datasets from the supplier (DECHEMA e.V.) for use by the UK academic community For instance in the field of vapour-liquid-equilibrium data, it contains more than 95% of data published worldwide. Further details are available at the DETHERM pages on the CDS web site.

9. Publicity Initiatives • In the light of discussions with the EPSRC following on from the meeting with the CDS Grant Review Panel training plans have been modified and enhanced: • Our Roadshow ideas have been refined and expanded. At each site will now give a CDS Overview lecture/seminar which takes place after a manned CDS poster and discussion session in the departmental foyer. • The planned schedule of visits is advertised on the CDS web • Fuller details of these and other aspects are given in the CDS 2003/4 Annual and Interim Reports

10. CrystalGrid 2004 • Interactions with e-Science • Some Aims for the Future

11. Current - What CDS has at the moment • Future - Interactions with e-Science • Example – DLV • Example – Linking Databases - Crystal Web • Metadata • Collaboration Tools • Archiving /Data Curation

12. PRESENT A. Search individual database using proprietary software to see if compound, crystal, spectrum, data exists. B. Save/download/convert specific data for use with packages on their desktop machine. Or Conduct simple search of CDS databases using desktop package (currently only one )and then making use of some of that data in the package.

13. Issues • Proprietary databases, different systems, • different front-ends – no direct control • by CDS. • Data is different in each database. • Cannot query ALL databases using • one query.

14. e-Science - Experience • Integration into Problem Solving Environments (PSEs) • Database access over the Grid (OGSA-DAI; IBM & Oracle) • Data and metadata technologies for storage (XML etc) • Authorisation and authentication.

15. Example: DL Visualise (DLV) Simple search of databases Fires up computational packages Takes crystal co-ordinates and produces displays

16. DL Visualise • Current • 1. It is a ‘kludged’ system. • 2. Requires on going interactions between CDS and CSE • to set up and maintain - sensitive to future modifications. • Future - Input from e-Science • Use standard protocols and definitions • Publicised to community • “Web services” - e-Science concept should do the job better.

18. Linking Databases Present - Crystal Web - (miniGRID) able to search different crystallography databases (cannot as yet use drawn structure as query)

19. Linking Databases - Future - Input from e-Science • Metadata – taken from disparate databases and merged into one database (e.g. Compound Locator idea [MDL]) • Creates a meta data layer • Transparently passes queries to the meta layer • Transparently translates queries through metadata to • different formats and different query types • Transparently searches multi-data sources with different • query formats/types • Present results to the user

20. Linking Databases - Future • Structures • May contain large amount of binary data. • - Use Metadata but with links to full data. • Requires generic chemistry format. • XML? • INChI? (IUPAC-NIST Chemical Identifier)

21. CDS and e-Science Collaboration Tools e.g. Examining and manipulating datasets over the network (e.g. rotating structure on colleagues machine) Review data and add comments. [Similar technology to video conferencing and remote experiments]

22. CDS and e-Science • Archiving /Data Curation • Data deposited and saved in one location or distributed around linked locations. • Established e-Science aspiration • Local DL expertise • JISC Integrated Information Environmentinitiative • Would also require incentive to users to add data! • [e.g. Spectral data – mandatory for those with government grant to archive data]

23. CDS and e-Science Archiving /Data Curation Some tools already present at CDS (e.g. ISIS - Screening Compound Database) – data can be input if users send it. Data entry tools required if users enter data directly to local database. Could then use batch entry to main database or data could be harvested (whole or meta data?) e.g. CrystalGrid – elemental composition and reduced cell data.

25. CCPs CDS Commercial databases Communities Serving structures to GUIs Training/infrastructure Legacy formats Internationalisation?  building up additional data? Added value from cross database integration Computational codes Site Visits / PR Integrated delivery of data & compute services Integrated delivery of data & compute services Testbed projects Grid modalities for search / delivery Comp Results Libraries Hardware/software infrastructure Expert systems Project databases E-Science Extensible data representations New mechanisms for authentication, authorisation, eventually payment