CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 1 CrystalGrid 2004 Aspects of Current CDS Service Interactions with e-Science

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 2 CDS Overview Grant funded by EPSRC Based at Daresbury Lab (CCLRC) Present Service started staff Provide access to data, support and training Service free of charge to users Currently users from 100+ sites

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 3 Database coverage Crystallography Synthetic Organic Chemistry Spectroscopy Physical Chemistry

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 4 Help/support Website - Phone/ us Manuals - mostly online Online help Online tutorials Flash movies

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 5 Registration Online system Individual ids required Current Rep

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 6 CDS Refunding Latest 3 years Refunding Grant began 1/4/04 CDS continues to be supported by four staff members B oost to Physical Chemistry holding with successful application for funding for DETHERM thermophysical properties database S tarting major publicity iniative with ambitious site visits programme I nterim review of S ervice in 2005

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 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.

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 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.DETHERM

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 9 Publicity Initiatives I n 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: O ur 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. T he planned schedule of visits is advertised on the CDS webadvertised F uller details of these and other aspects are given in the CDS 2003/4 Annual and Interim Reports

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 10 CrystalGrid 2004 Interactions with e-Science S ome A ims for the F uture

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 11 1.Current - What CDS has at the moment 2.Future - Interactions with e-Science Example – DLV Example – Linking Databases - Crystal Web Metadata Collaboration Tools Archiving /Data Curation

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 12 PRESENT Search individual database using proprietary software to see if compound, crystal, spectrum, data exists. 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.

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 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.

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 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.

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 15 Example: DL Visualise (DLV) Simple search of databases Takes crystal co- ordinates and produces displays Fires up computational packages

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 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 1.Use standard protocols and definitions 2.Publicised to community 3.Web services - e-Science concept should do the job better.

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CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 18 Linking Databases Crystal Web - (miniGRID) able to search different crystallography databases (cannot as yet use drawn structure as query) Present - Crystal Web - (miniGRID) able to search different crystallography databases (cannot as yet use drawn structure as query)

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 19 Linking Databases - Future - Input from e-Science Metadata – taken 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

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 20 Linking Databases - FutureStructures 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)

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 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]

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

CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 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.

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