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© S.J. Coles 2006 eCrystals: A Route for Open Access to Small Molecule Crystal Structure Data Simon Coles School of Chemistry, University of Southampton,

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Presentation on theme: "© S.J. Coles 2006 eCrystals: A Route for Open Access to Small Molecule Crystal Structure Data Simon Coles School of Chemistry, University of Southampton,"— Presentation transcript:

1 © S.J. Coles 2006 eCrystals: A Route for Open Access to Small Molecule Crystal Structure Data Simon Coles School of Chemistry, University of Southampton, U.K. s.j.coles@soton.ac.uk

2 © S.J. Coles 2006 The Data Overload Problem 30,000,000 1.5,000,000 450,000

3 © S.J. Coles 2006 Funding Body Viewpoint

4 © S.J. Coles 2006 Open Access as the Answer? Open Access Journals Author Self-Archiving

5 © S.J. Coles 2006 Separating Data from Interpretations Underlying data Intellect & Interpretation

6 © S.J. Coles 2006 Workflow Capture and Analysis RAW DATADERIVED DATARESULTS DATA

7 © S.J. Coles 2006 The eCrystals Data Archive http://ecrystals.chem.soton.ac.uk

8 © S.J. Coles 2006 Access to the underlying data

9 © S.J. Coles 2006 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 http://dx.doi.org/10.1594/ecrystals.chem.soton.ac.uk/145 Rights & Citation http://ecrystals.chem.soton.ac.uk/rights.html Application Profile http://www.ukoln.ac.uk/projects/ebank-uk/schemas/

10 © S.J. Coles 2006 Metadata and Data Quality Control Data manipulation toolbox Associated Metadata Value added Format conversion

11 © S.J. Coles 2006 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

12 © S.J. Coles 2006 Harvesting: OAIster

13 © S.J. Coles 2006 Linking and aggregating

14 © S.J. Coles 2006 Embedded in a science portal

15 © S.J. Coles 2006 eBank/eCrystals Future Full embedding in daily laboratory practice Roll out to other institutions Full support from host institution Community acceptance Federation of repositories Specialised aggregator services (Crystallography) Generic aggregator services (Chemistry / Science)

16 © S.J. Coles 2006 Aggregator services Institutional data repositories Validation Deposit Publishers: peer- review journals, conference proceedings, etc Publication Validation Data analysis, transformation, mining, modelling Search, harvest Presentation services / portals Data discovery, linking, citation Laboratory repository Deposit The eCrystals Global Model

17 © S.J. Coles 2006 eCrystals in Education Component of MChem course Devise Search Discover Manipulate Analyse Compare

18 © S.J. Coles 2006 eCrystals in Education Popular compounds site

19 © S.J. Coles 2006 eCrystals in Education eMalaria Schools Project

20 © S.J. Coles 2006 eCrystals in Education eMalaria Schools Project

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