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Automation and Semantics: The CombeChem Experience

Automation and Semantics: The CombeChem Experience. Jeremy Frey CombeDay Feb 2005. e -Science. ‘e-Science is about global collaboration in key areas of science, and the next generation of infrastructure that will enable it.’ John Taylor, DG of UK OST

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Automation and Semantics: The CombeChem Experience

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  1. Automation and Semantics: The CombeChem Experience Jeremy Frey CombeDay Feb 2005 Jeremy Frey

  2. e-Science • ‘e-Science is about global collaboration in key areas of science, and the next generation of infrastructure that will enable it.’John Taylor, DG of UK OST • ‘[The Grid] intends to make access to computing power, scientific data repositories and experimental facilities as easy as the Web makes access to information.’ TonyBlair, 2002 • What is the web? J G Frey

  3. Publication@Source • Trace all the way back from publication to the original data – provenance CombeChem • Who needs provenance? Bush, Blair The JIC, MI5, CIA & Hutton 2004 J G Frey

  4. The CombeChem Project • The exponential world of combinatorial synthesis and high throughput analysis meets the exponentially growing power of computing • Automation, Semantics & the Grid” • End to End linking of data and information • In chemistry this can be a very long chain –from a lab to inside a mouse J G Frey

  5. The CombeChem Project • Collect data with regard to how it could eventually be used • Make sure the metadata is of high quality • Record properly at source • The Chemistry Lab • People & Machines working together J G Frey

  6. People • Chemistry (Southampton & Bristol) • Mike Hursthouse, Chris Frampton, Jon Essex, Jeremy Frey, Guy Orpen, Stephan Christensen, Thomas Gelbrich, Sam Peppe, Hongchen Fu, Graham Tizard, Suzanna Ward, Lefteris Danos, Jamie Robinson, Kieron Taylor • National Crystallography Service (NCS) • Simon Coles, Mark Light, Ann Bingham • Electronics and Computer Science (Southampton) • Dave De Roure, Luck Moreau, Mike Luck, Hugo Mills, Graham Smith, Simon Miles, Nicky Harding, Gareth Hughes, monica Schraefel, Terry Payne • It-Innovation (Southampton) • Mike Surridge, Ken Meacham, Steve Taylor, Daren Marvin • Statistics (Southampton) • Alan Welsh, Sue Lewis, Ralph Manson, Dave Woods • Rutherford Appleton Laboratory –Atlas Datastore J G Frey

  7. IBM • U. Indiana Crystallography • IUPAC • RSC • IUCr • CombeChem Partners • IT • Innovation • NCS • Bristol Chemistry • ECS • Chemistry • CCDC • Combi • Centre • Stats • GSK • Southampton • AZ • UKOLN Bath EPSRC JISC J G Frey

  8. J G Frey

  9. Design (statistics) Experiments Smart Labs Plan Access to data CombeChem Data and Knowledge Cycle End-to-End Management High Throughput measurement Literature Dissemination E-Bank Data Analysis Statistics J G Frey

  10. Network Dangers? J G Frey

  11. You still use FORTRAN!! Chemists and programming • Many Chemists think that they can program J G Frey

  12. e-Workflow Some Chemistscan What about that! His brain still uses perl scripts J G Frey

  13. Much more automation in modern chemistry “That is so cool Dave, you only need a palm pilot” J G Frey

  14. Make sure the computer scientists know what you actually do J G Frey “No, I don’t want to play chess, I just want to reheat the lasagne”

  15. Pub/Sub for Laboratory data using a broker and ultimately delivered over GPRS J G Frey

  16. Annotation@source J G Frey

  17. Semantic (Pervasive) Grid Grid J G Frey

  18. Security and trust for experiments and data J G Frey

  19. Standards – now not just at the data level but metadata level as well e-worries WSRF Must ensure this is not a problem for applications GTi J G Frey

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