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Open Archives as a Route for Capture, Dissemination and Access to Chemical Data and Information

Open Archives as a Route for Capture, Dissemination and Access to Chemical Data and Information Simon Coles School of Chemistry, University of Southampton, U.K. s.j.coles@soton.ac.uk. Data – Information – Knowledge. Experiment. Model. Structure - Property, Prediction. Data Overload!.

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Open Archives as a Route for Capture, Dissemination and Access to Chemical Data and Information

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  1. Open Archives as a Route for Capture, Dissemination and Access to Chemical Data and Information • Simon Coles • School of Chemistry, • University of Southampton, U.K. • s.j.coles@soton.ac.uk eChemInfo2005

  2. Data – Information – Knowledge Experiment Model Structure - Property, Prediction eChemInfo2005

  3. Data Overload! 1.5,000,000 15,000,000 450,000 eChemInfo2005

  4. Funding Body Mandate eChemInfo2005

  5. Open Access as the Answer? eChemInfo2005

  6. Separating Data from Interpretations Underlying data Intellect & Interpretation eChemInfo2005

  7. RAW DATA DERIVED DATA RESULTS DATA Crystallography workflow eChemInfo2005

  8. Simple & Rapid Deposition Data manipulation toolbox Associated Metadata Value added Format conversion eChemInfo2005

  9. An Archive Entry ecrystals.chem.soton.ac.uk eChemInfo2005

  10. Access to the underlying data eChemInfo2005

  11. Metadata Publication • Using simple Dublin Core • Crystal structure • Title (Systematic IUPAC Name) • Authors • Affiliation • Creation Date • Additional chemical information through Qualified Dublin Core • Empirical formula • International Chemical Identifier (InChI) • Compound Class • Keywords • Specifies which ‘datasets’ are present in an entry • DOI • Rights eChemInfo2005

  12. Harvesting & Aggregating: Google Coles, S.J., Day, N.E., Murray-Rust, P., Rzepa, H.S., Zhang, Y., Org. Biomol. Chem., 2005, (10),1832-1834. DOI:10.1039/b502828k eChemInfo2005

  13. Harvesting: OAIster eChemInfo2005

  14. Linking and aggregating eChemInfo2005

  15. Embedded in a science portal eChemInfo2005

  16. eBank/eCrystals Future Phase 2 completion: • Robust software • Full embedding in daily laboratory practice • Roll out to other institutions • Full support from host institution • Final endorsement by IUCr Phase 3: • Community acceptance • Specialised aggregator services (Crystallography) • Generic aggregator services (Chemistry / Science) • Heterogeneous sources for aggregators • Archive development in other disciplines eChemInfo2005

  17. Laboratory Repositories eChemInfo2005

  18. R4L: Prototype Repository eChemInfo2005

  19. Thanks Chemistry: Mike Hursthouse, Jeremy Frey, Andrew Milsted, Susanne Huth, Wendy King, David Hughes Electronics and Computer Science: Les Carr, Chris Gutteridge, Tim Miles-Board UKOLN / PSIgate: Liz Lyon, Rachel Heery, Monica Duke, Michael Day, Andy Powell, John Blundon-Ellis ££££($$$$)’s eChemInfo2005

  20. Take-Home Message “The internet wasn't created for mockery! It was created so scientists from different universities could share datasets....” Simpson, H.The Simpsons (2005), Eds. Groening, M., Brooks, J.L. & Simon, S., Series 16, Episode 8, Original air date (US) 06-Feb-2005. http://www.tvtome.com/tvtome/servlet/GuidePageServlet/showid-146/epid-346864/ eChemInfo2005

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