1. Oct 2004 Jeremy Frey Informatics1 Automation and Semantics: The CombeChem Experience Jeremy Frey CombeDay Feb 2005

2. J G FreyWorkshop 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.’ Tony Blair, 2002   What is the web?

3. Feb 2005J G FreyWorkshop Publication@Source   Trace all the way back from publication to the original data – provenanceCombeChem   Who needs provenance? Bush, Blair The JIC, MI5, CIA & Hutton 2004

4. Feb 2005J G FreyWorkshop The Comb e Chem 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

5. Feb 2005J G FreyWorkshop The Comb e Chem 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

6. Feb 2005J G FreyWorkshop 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

7. Feb 2005J G FreyWorkshop Bristol Chemistry ECS Stats Chemistry Combi Centre Southampton NCS IUPAC RSC IUCr IBM CCDC IT Innovation CombeChem Partners GSK AZ UKOLN Bath U. Indiana Crystallography EPSRC JISC

8. Feb 2005J G FreyWorkshop

9. Feb 2005J G FreyWorkshop Literature Analysis Statistics Plan Access to data Experiments Smart Labs High Throughput measurement Dissemination E-Bank Data Design (statistics) CombeChem Data and Knowledge Cycle End-to-End Management

10. Feb 2005J G FreyWorkshop Network Dangers?Network Dangers?

11. Feb 2005J G FreyWorkshop Chemists and programming  Many Chemists think that they can program You still use FORTRAN!!

12. Feb 2005J G FreyWorkshop What about that! His brain still uses perl scripts e-Workflow Some Chemists can

13. Feb 2005J G FreyWorkshop Much more automation in modern chemistry “That is so cool Dave, you only need a palm pilot”

14. Feb 2005J G FreyWorkshop Make sure the computer scientists know what you actually do “ No, I don’t want to play chess, I just want to reheat the lasagne ”

15. Feb 2005J G FreyWorkshop Pub/Sub for Laboratory data using a broker and ultimately delivered over GPRS

16. Feb 2005J G FreyWorkshop Annotation@source

17. Feb 2005J G FreyWorkshop Grid Semantic (Pervasive) Grid

18. Feb 2005J G FreyWorkshop Security and trust for experiments and data

19. Feb 2005J G FreyWorkshop e-worries WSRF GTi Must ensure this is not a problem for applications Standards – now not just at the data level but metadata level as well