28 October 2005Jeremy Frey, University of Southampton1 “The CombeChem Experience” CICC Workshop 28 October 2005 Bloomington Indiana

28 October 2005Jeremy Frey, University of Southampton2 Chemical Data & Chemical Grids Chemical data, information & knowledge –Experiments, Simulation & Computation Exponential growth in generation of data –Need automatic capture of meta data Start in the laboratory – pervasive physical grid Computational chemistry very significant source Software to be used by chemists so must be simple to support & maintain –autonomic

28 October 2005Jeremy Frey, University of Southampton3 Chemical Semantic Grid RDF (Resource description framework) –From the semantic web world –Best system for the description of chemical data and processes –Achieves the same as XML + unique identifiers + linking up in a simpler manner Large scale triple stores (so far up to 50 Million triples of molecular structures and properties) Need for scalable software solutions

28 October 2005Jeremy Frey, University of Southampton4 He is charged with expressing contempt for meta-data

28 October 2005Jeremy Frey, University of Southampton5 Permanent, documented and primary record of laboratory observations

28 October 2005Jeremy Frey, University of Southampton6 Observations are never collected on note pads, filter paper or other temporary paper for later transfer into a notebook If you are caught using the “scrap of paper” technique, your improperly recorded data may be confiscated by your TA

28 October 2005Jeremy Frey, University of Southampton7 Digital record at source don’t try to add metadata after the fact

28 October 2005Jeremy Frey, University of Southampton8 Record the chemical processes as well as the data in RDF Physical World RDF

28 October 2005Jeremy Frey, University of Southampton9 Old technology does not scale Problems with relational databases - information too variable and rapidly changing types - multimedia, images are the output of current experiments

28 October 2005Jeremy Frey, University of Southampton10 Create large semantically rich database of structures and properties URI - INChi

28 October 2005Jeremy Frey, University of Southampton11 Property in RDF 1.12Beta/C12H13NO2/c (14)12-10(9) /h1H3,2H2,3-7H,8H2,14H C12H13NO Currently testing on 200,000 compounds but about to go up by order of magnitude 3Store is a scaleable solution

28 October 2005Jeremy Frey, University of Southampton12 You see that dark spooky image on the screen? That’s your credit history coming back to haunt you? Provenance Record experiments Make data available (e-crystals, e-Bank)

28 October 2005Jeremy Frey, University of Southampton13 Security and trust for experiments and data Experiments on the Grid national crystallography service

28 October 2005Jeremy Frey, University of Southampton14 Chemistry Data private or public, open or controlled access

28 October 2005Jeremy Frey, University of Southampton15 Subversive and furtive exploitation of data Data CAS PubMed CML RDF

28 October 2005Jeremy Frey, University of Southampton16 E-Bank E-crystals R4L

28 October 2005Jeremy Frey, University of Southampton17 Standards? Interoperable? Convertible? Useable?

28 October 2005Jeremy Frey, University of Southampton18 Linking Chemistry to the Life- Sciences and the Environment Need to link up small and large molecule chemistry –Bio-Informatics –Medical informatics Need to link in place and time –Environmental Informatics –Spatial-Temporal issues at a cellular and organism level Statistical Modelling

28 October 2005Jeremy Frey, University of Southampton19 Making sure Chemistry will not suffer from a data crunch All I’m saying is that now is the time to develop the technology to deflect an asteroid