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From e -Science to Publication@Source

X-ray single Mol. From e -Science to Publication@Source. STM. Raman. Jeremy Frey School of Chemistry University of Southampton, UK. Ocean Monolayer. e -Science.

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From e -Science to Publication@Source

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  1. X-ray single Mol From e-Science to Publication@Source STM Raman Jeremy Frey School of Chemistry University of Southampton, UK Ocean Monolayer 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.’ • ‘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 Jeremy G. Frey & Mike Hursthouse

  3. The Collaboratory Concept • 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." Jeremy G. Frey & Mike Hursthouse

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

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

  6. The Comb-e- Chem Vision Structure + Properties Knowledge + Prediction Structures DB Properties DB Automation & Remote interaction Co-Laboratory Interaction between users & “Dark Labs” Simulation and calculation Jeremy G. Frey & Mike Hursthouse

  7. Comb-e-Chem Project - Automation Video Simulation Properties Analysis StructuresDatabase Diffractometer X-Raye-Lab Propertiese-Lab Grid Jeremy G. Frey & Mike Hursthouse

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

  9. Experiment Analysis Computing Storage Storage Experiment Analysis Computing Storage Computing The Future The Grid Model - Information Utilities Uniform access MIDLEWARE Scientist Remember that you contribute to other people’s information web Jeremy G. Frey & Mike Hursthouse

  10. End - to - end connectivity • 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 • Thus the need for a Data Grid or Grids • Al steps need to be Grid aware Jeremy G. Frey & Mike Hursthouse

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

  12. 1.2 1 0.8 0.6 0.4 0.2 0 1 29 15 43 85 57 71 99 225 155 211 239 113 127 141 169 183 197 Variety of data Jeremy G. Frey & Mike Hursthouse

  13. The Grid • 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) Jeremy G. Frey & Mike Hursthouse

  14. 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 Jeremy G. Frey & Mike Hursthouse

  15. Database Journal Journal Paper Laboratory Data Materials Multimedia Journals: Publication @ source “Full” record Jeremy G. Frey & Mike Hursthouse

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

  17. Publication@Source • Must be able to track back to the original data • 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. • Does have implications for provenance and even fraud! Jeremy G. Frey & Mike Hursthouse

  18. Publication Chain Bibliography Student Journal Professional Body Archive Institution Laboratory Jeremy G. Frey & Mike Hursthouse

  19. Smart Labs NCS Archive Synthesis Raw images CCDC Sample Processed diffraction pattern Validation Structure Database CIF metadata Journal Automated structure determination Jeremy G. Frey & Mike Hursthouse

  20. 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 Jeremy Frey

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

  22. ChemCryst • Database Archive – ca 300000 entries – all • published structures • >10M chemical compounds known • Probably 1.5M structures known • Why shortfall? Archaic publishing methods. • Solution? Jeremy G. Frey & Mike Hursthouse

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

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

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

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