1. © S.J. Coles 2005 eChemInfo2005 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

2. © S.J. Coles 2005 eChemInfo2005 Data – Information – Knowledge Experiment Structure - Property, Prediction Model

3. © S.J. Coles 2005 eChemInfo2005 Data Overload! 15,000,000 1.5,000,000 450,000

4. © S.J. Coles 2005 eChemInfo2005 Funding Body Mandate

5. © S.J. Coles 2005 eChemInfo2005 Open Access as the Answer?

6. © S.J. Coles 2005 eChemInfo2005 Separating Data from Interpretations Underlying data Intellect & Interpretation

7. © S.J. Coles 2005 eChemInfo2005 Crystallography workflow RAW DATADERIVED DATARESULTS DATA

8. © S.J. Coles 2005 eChemInfo2005 Simple & Rapid Deposition Data manipulation toolbox Associated Metadata Value added Format conversion

9. © S.J. Coles 2005 eChemInfo2005 An Archive Entry ecrystals.chem.soton.ac.uk

10. © S.J. Coles 2005 eChemInfo2005 Access to the underlying data

11. © S.J. Coles 2005 eChemInfo2005 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

12. © S.J. Coles 2005 eChemInfo2005 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/b502828k10.1039/b502828k

13. © S.J. Coles 2005 eChemInfo2005 Harvesting: OAIster

14. © S.J. Coles 2005 eChemInfo2005 Linking and aggregating

15. © S.J. Coles 2005 eChemInfo2005 Embedded in a science portal

16. © S.J. Coles 2005 eChemInfo2005 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

17. © S.J. Coles 2005 eChemInfo2005 Laboratory Repositories

18. © S.J. Coles 2005 eChemInfo2005 R4L: Prototype Repository

19. © S.J. Coles 2005 eChemInfo2005 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

20. © S.J. Coles 2005 eChemInfo2005 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/