X-ray single Mol Raman Jeremy Frey STM From

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

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 "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

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

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

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

Scientist at the Centre of an Information Web By access variable and difficult HPC Experiment Analysis Storage HPC Scientist Experiment Computing Storage HPC Analysis

The Future The Grid Model - Information Utilities Uniform access Scientist M I D L E W A R E Experiment Storage Analysis Computing Storage Analysis Experiment Computing Storage Remember that you contribute to other people’s information web

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

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

1. 2 1 0. 8 0. 6 0. 4 239 225 197 211 183 155 169 127 141 99 57 71 85 29 43 1 15 0 113 0. 2 Variety of data 19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse

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) 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: Publication @ source Database Journal Paper Materials Laboratory Data Multimedia 19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse “Full” record

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

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! 19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse

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

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

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 Comb-e-Chem Sept 2003 Jeremy Frey

Chem. Cryst • • 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 19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse

Chem. Cryst • • • Database Archive – ca 300000 entries – all published structures >10 M chemical compounds known • Probably 1. 5 M structures known • Why shortfall? Archaic publishing methods. • Solution? 19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse

Chem. Cryst • Chem. Cryst 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” 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 • Provide dissemination and provenance 19 Feb 2004 OAI Meeting Jeremy G. Frey & Mike Hursthouse

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