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© S.J. Coles 2006 Digital Repositories as a Mechanism for the Capture, Management and Dissemination of Chemical Data Simon Coles School of Chemistry, University.

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Presentation on theme: "© S.J. Coles 2006 Digital Repositories as a Mechanism for the Capture, Management and Dissemination of Chemical Data Simon Coles School of Chemistry, University."— Presentation transcript:

1 © S.J. Coles 2006 Digital Repositories as a Mechanism for the Capture, Management and Dissemination of Chemical Data Simon Coles School of Chemistry, University of Southampton, U.K. s.j.coles@soton.ac.uk

2 © S.J. Coles 2006 A Data-Rich Subject – the Crystallography 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?

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

6 © S.J. Coles 2006 Research & e-Science workflows Aggregator services: national, commercial Repositories : institutional, e-prints, subject, data, learning objects Data curation: databases & databanks Validation Harvesting metadata Data creation / capture / gathering: laboratory experiments, Grids, fieldwork, surveys, media Deposit / self- archiving Peer-reviewed publications: journals, conference proceedings Publication Validation Data analysis, transformation, mining, modelling Searching, harvesting, embedding Presentation services: subject, media-specific, data, commercial portals Resource discovery, linking, embedding Linking The scholarly knowledge cycle. Liz Lyon, eBankUK article. Ariadne, July 2003.

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

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

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

10 © 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 Rights Citation http://www.ukoln.ac.uk/projects/ebank- uk/schemas/

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

12 © 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

13 © S.J. Coles 2006 Harvesting: OAIster

14 © S.J. Coles 2006 Linking and aggregating

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

16 © 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)

17 © S.J. Coles 2006 The Information Environment Institutional Data Sources

18 © S.J. Coles 2006 Data and Information Loss

19 © S.J. Coles 2006 Repositories Supporting Laboratory Working Practice eBank-UK concentrating on dissemination of data compiled once a study is complete To fully assure quality and accuracy of metadata essential to capture as it is generated Repository architecture has the potential to store data and metadata as they are generated Repository also has capability to manage data and provide report generation and analysis tools

20 © S.J. Coles 2006 Laboratory Repositories

21 © S.J. Coles 2006 Workflow Analysis Researcher, Compound, Experiment type, Timestamp Sample preparation Data acquisition Deposit current dataset Analyse: Refine experiment? Complete experiment deposit

22 © S.J. Coles 2006 The R4L Repository Deposit Search

23 © S.J. Coles 2006 R4L Essentials Continual deposition and metadata capture from the very start of the experiment Prior Assertion Service – a legally sound protection of IPR Laboratory data management and analysis of heterogeneous datasets Production of reports – Individual experiment Production of reports – Study involving several experiments Panel of publishers to direct requirements for data publication

24 © S.J. Coles 2006 Something to take home! Open access to data does not harm or hinder publication of ideas and interpretation in a conventional fashion Open access to data, when linked to a publication containing interpretations, enhances the value of the publication Open access to ALL data underpinning a publication enables efficient assessment and reuse of that data Essential to embed repository deposition into ALL aspects of (laboratory) working procedures

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