1. IATUL Porto, May 21, 2006 DOI and e-Science Dr Anne E Trefethen Oxford e-Research Centre Anne.Trefethen@oerc.ox.ac.uk

2. IATUL Porto, May 21, 2006 A Definition of e-Science e-Science is about global collaboration in key areas of science, and the next generation of infrastructure that will enable it. John Taylor Director General of Research Councils Office of Science and Technology, 2001

3. IATUL Porto, May 21, 2006 myGrid: Directly Supporting the e-Scientist Partners Manchester, EBI, Southampton,Nottingham, Newcastle, Sheffield AstraZeneca GlaxoSmithKline Merck KGaA Epistemics Ltd GeneticXchange Network Inference http://mygrid.man.ac.uk IBM SUN Microsystems myGrid slides courtesy of Carole Goble

4. IATUL Porto, May 21, 2006 myGrid Project Imminent deluge of genomics data Highly heterogeneous Highly complex and inter-related Convergence of data and literature archives (courtesy of Carole Goble, Manchester)

5. An in silico experiment = a web of interconnected information and components Provenance record of workflow runs Provenance of the workflow template. Related workflows. People Ontologies describing workflows Services used Notes Data in and out Literature (courtesy of Carole Goble, Manchester)

6. IATUL Porto, May 21, 2006 The eBank Project Building links between e-research data, from the CombeChem project, with scholarly communication and other on-line sources Investigating the role of aggregator services in linking data-sets from Grid enabled projects to open data archives contained in digital repositories through to peer-reviewed articles as resources in portals JISC-funded project led by UKOLN in partnership with the Universities of Southampton and Manchester (eBank slides courtesy of Liz Lyon and Jeremy Frey)

7. IATUL Porto, May 21, 2006 Comb-e-Chem Project X-Ray e-Lab Analysis Properties Properties e-Lab Simulation Video Diffractometer Grid Middleware Structures Database (eBank slides courtesy of Liz Lyon and Jeremy Frey)

8. IATUL Porto, May 21, 2006 Goals of e-Bank Project Provide self archive of results plus the raw and analysed data Links from traditionally published work provides the provenance to the work Disseminate for Public Review – raw data provided so that users can check themselves Avoid the publication bottleneck but still provide the quality check (eBank slides courtesy of Liz Lyon and Jeremy Frey)

9. IATUL Porto, May 21, 2006 Crystallographic e-Prints Direct Access to Raw Data from scientific papers Raw data sets can be very large and these are stored at National Datastore using SRB server (eBank slides courtesy of Liz Lyon and Jeremy Frey)

10. IATUL Porto, May 21, 2006 e-Bank: Some Comments Data as well as traditional bibliographic information is made available Can construct high level search on data –aggregate data from many e-print systems Build new data services Will extend to provision of real spectra - rather than very reduced summaries - for chemistry publications (eBank slides courtesy of Liz Lyon and Jeremy Frey)

11. Grid E-Scientists Entire E-Science Cycle Encompassing experimentation, analysis, publication, research, learning 5 Institutional Archive Local Web Publisher Holdings Digital Library E-Scientists Graduate Students Undergraduate Students Virtual Learning Environment E-Experimentation E-Scientists Technical Reports Reprints Peer- Reviewed Journal & Conference Papers Preprints & Metadata Certified Experimental Results & Analyses Data, Metadata & Ontologies (eBank slides courtesy of Liz Lyon)

12. IATUL Porto, May 21, 2006 Data Publishing Databases, notably in biology, are replacing (paper) publications as a medium of communication –Built and maintained with a great deal of human effort –Often do not contain source experimental data, sometimes just annotation/metadata –Borrow extensively from, and refer to, other databases –Researchers are now judged by databases as well as (paper) publications –Upwards of 1000 (public databases) in genetics Integration of literature and data analysis of increasing importance - linking bio-database to literature, using publishers to check, complete or complement contents of such databases

13. IATUL Porto, May 21, 2006 This is where DOI comes in… DOI use for publications, papers, talks etc Now also for Data Enables reference, citation of the data, data sets Enables ready tracking of use of data (Possibly for RAE!) Need to think carefully about granularity of citation and DOI

14. IATUL Porto, May 21, 2006 DOI Registration Agency for Scientific Data May 2005 – New DOI Registration Agency appointed TIB – The Technische Informationsbibliothek – Germans National Library of Science and Technology.

15. IATUL Porto, May 21, 2006 DOI in e-Bank Are creating DOI for all data from a crystal structure determination or DOIs for all separate files from each stag of the structure determination DOI points to e-bank web page ie the data set surrounded by the metadata about the peopled and the material etc. Citation: Coles, S.J., Hursthouse, M.B., Frey, J.G. and Rousay, E. (2004), Southampton, UK, University of Southampton, Crystal Structure Report Archive. (doi:10.1594/ecrystals.chem.soton.ac.uk/145)

16. IATUL Porto, May 21, 2006

18. Notes eBank/eCrystals uses a full schema to describe the metadata, the datasets, the relationships between the dataset and the separate files – this took many iterations between chemists and the digital library groups to refine its current structure. German climate groups also using DOI and data

19. IATUL Porto, May 21, 2006 Some issues… Issue of DOI via TIB (in Germany) Cost of DOI Where does it point? Laboratory store? Institutional repository? National repository? Global resolving vs community level?

20. IATUL Porto, May 21, 2006 Conclusions Publication of data and paper becoming integrated in the digital scholarly research cycle DOI has a role to play Still a lot to learn regarding optimal use Have implicitly touched on Open Access but as policies begin to apply to data as well as publication research outputs, then the above will be even more so.

21. IATUL Porto, May 21, 2006 Acknowledgements With special thanks to Jeremy Frey, Andrew Milsted, Liz Lyon, Carole Goble