Comb-e-Chem Jeremy Frey Sept 2003 From e-Science to Jeremy Frey School of Chemistry University of Southampton, UK X-ray single Mol STM Raman Ocean Monolayer

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse e-Science e-Science is about global collaboration in key areas of science, and the next generation of infrastructure that will enable it. e-Science will change the dynamic of the way science is undertaken. 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

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse The Collaboratory Concept In 1989, William Wulf, then with the U.S. National Science Foundation, defined a collaboratory as In 1989, William Wulf, then with the U.S. National Science Foundation, defined a collaboratory as "a center without walls, in which the nation's researchers can perform their research without regard to geographical location, interacting with colleagues, accessing instrumentation, sharing data and computational resources, and accessing information in digital libraries."

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse The Comb- e -Chem Project The exponential world of Combinatorial Synthesis and High throughput analysis meets the exponentially growing power of computing

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse Bristol Chemistry ECS Stats Chemistry Combi Centre Southampton NCS IUPAC RSC IBM CCDC Pfizer IT Innovation Comb-e-Chem Partners GSK AZ

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse The Comb-e- Chem Vision Structures DB Properties DB Structure + PropertiesKnowledge + Prediction Automation & Remote interaction Co-Laboratory Interaction between users & Dark Labs Simulation and calculation

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse Comb-e-Chem Project - Automation X-Ray e-Lab Analysis Properties Properties e-Lab Simulation Video Diffractometer Grid Structures Database

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse HPC Analysis Storage Analysis Experiment Computing HPC Scientist Scientist at the Centre of an Information Web By access variable and difficult

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse The Future The Grid Model - Information Utilities Uniform access MIDLEWAREMIDLEWARE Experiment Computing Storage Analysis Scientist Remember that you contribute to other peoples information web

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse End - to - end connectivity Provide the smooth connection between the sources of data & information Provide the smooth connection between the sources of data & information From literature to the laboratory bench and back via all stages of analysis and discussion From literature to the laboratory bench and back via all stages of analysis and discussion Thus the need for a Data Grid or Grids Thus the need for a Data Grid or Grids Al steps need to be Grid aware Al steps need to be Grid aware

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse Plan & COSHH Digital Model Information Integration Report Knowledge Goal Literature Synthesis Smart Laboratory Analysis Generate information within & for the grid context

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse Variety of data

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse The Grid Grid is needed because Grid is needed because – Complexity of data – Volume of data (real time data, images, video) – Scale of computation (analysis, simulation) – Complexity of process (automation) – Variable demands on computation – Provenance (audit trials, timestamps, process)

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse Dissemination & Publication A different approach is required to provide data to the community The grid provides the necessary medium What & How do we want to make available

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse Journals: source Journal MaterialsDatabaseMultimediaLaboratory DataPaper Full record

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse Data Trail Drill down through the analysis path Drill down through the analysis path Look at increasingly raw data Look at increasingly raw data Often large expansion in quantity and variety at each stage Often large expansion in quantity and variety at each stage Need URIs for everything Need URIs for everything

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse Must be able to track back to the original data Must be able to track back to the original data Primary reason is to allow new analysis in the future by other researchers. Primary reason is to allow new analysis in the future by other researchers. In a university environment this may be viewed as a public responsibility in business environment ensuring maximum value from investment. In a university environment this may be viewed as a public responsibility in business environment ensuring maximum value from investment. Does have implications for provenance and even fraud! Does have implications for provenance and even fraud!

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse Publication Chain Institution Laboratory Student Journal Bibliography Professional Body Archive

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse Sample Raw images Processed diffraction pattern Structure CIF Database Validation Journal Synthesis Smart LabsNCSArchive CCDC metadata Automated structure determination

Comb-e-Chem Jeremy Frey Sept 2003 Chemical Crystallography: A Suitable Case for OA Therapy Chemical Crystallography: A Suitable Case for OA Therapy Mike Hursthouse Department of Chemistry and Combinatorial Centre of Excellence, EPSRC National Service for Crystallography University of Southampton, UK

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse Characterisation technique for Chemical Structure. Characterisation technique for Chemical Structure. Use XRD. Use XRD. Provides high level of chem knowledge Provides high level of chem knowledge Structure – molecular or crystal Structure – molecular or crystal Previously focussed on molecular structure – chemical props Previously focussed on molecular structure – chemical props Now focus on crystal structure – physical props Now focus on crystal structure – physical props Change in interest facilitated by availability of database archive. Change in interest facilitated by availability of database archive. However, woefully incomplete However, woefully incomplete ChemCryst

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse Database Archive – ca entries – all Database Archive – ca entries – all published structures published structures >10M chemical compounds known >10M chemical compounds known Probably 1.5M structures known Probably 1.5M structures known Why shortfall? Archaic publishing methods. Why shortfall? Archaic publishing methods. Solution? Solution? ChemCryst

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse ChemCryst results New dissemination strategy ChemCryst results New dissemination strategy E-Prints of Structure Reports E-Prints of Structure Reports Can be created automatically. Can be created automatically. Work can be validated automatically. Work can be validated automatically. All data (raw, processed, meta…) included. All data (raw, processed, meta…) included. Hence bypass Journal sponsored refereeing Hence bypass Journal sponsored refereeing Still need to decide on publication of science Still need to decide on publication of science ChemCryst

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse e-Bank Project JISC project with UKOLN Link comb-e-chem and other semantic grid science projects to the e-print system at Southampton Link comb-e-chem and other semantic grid science projects to the e-print system at Southampton Provide dissemination and provenance Provide dissemination and provenance

19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse Changing the way we work Data Provenance Quantum Mechanical Analysis Properties Prediction Data Mining, QSAR, etc Design of Experiment E-Lab: Combinatorial Synthesis E-Lab: Properties Measurement E-Lab: X-Ray Crystallography Laboratory Processes Laboratory Processes Structures DB Properties DB Data Streaming Authorship/ Submission Visualisation Agent Assistant Laboratory Processes Samples