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

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?

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

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

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

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

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

Feb 2005J G FreyWorkshop

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

Feb 2005J G FreyWorkshop Network Dangers?Network Dangers?

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

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

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

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 ”

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

Feb 2005J G FreyWorkshop

Feb 2005J G FreyWorkshop Grid Semantic (Pervasive) Grid

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

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