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The Discovery Landscape in Crystallography

http://www.ukoln.ac.uk/. A centre of expertise in digital information management. The Discovery Landscape in Crystallography. Monica Duke m.duke@ukoln.ac.uk UKOLN, University of Bath, UK – eBank UK project. eBank/R4L/Spectra workshop, London, UK 20 th October 2006.

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The Discovery Landscape in Crystallography

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  1. http://www.ukoln.ac.uk/ A centre of expertise in digital information management The Discovery Landscape in Crystallography Monica Duke m.duke@ukoln.ac.uk UKOLN, University of Bath, UK – eBank UK project eBank/R4L/Spectra workshop, London, UK 20th October 2006 UKOLN is supported by:

  2. Overview • How is the discovery landscape shaping up in crystallography? • What are the potential problems for discovery? • Where do digital library technologies fit into the infrastructure? • Questions, questions

  3. Where are we now? How did we get here? Publication@source Individuals putting materials on websites Open access journals ChemRefer DareNet OAIster Agreed formats Datalinks to journal articles Email 1:1 communication • Small number • Tightly-managed • Trusted PRE-WEB WEB SEMANTIC WEB? • Independent • Distributed

  4. Dimensions of repositories or services • Coverage • subject • national • International • Protocols • Management • individual initiative • institutional • professional society • Procedures • Level of control • Policies • Formality • Documentation • Comprehensive

  5. Discovery Dilemmas • Services for human consumption • Differences in web interface and searching capabilities • With increase in numbers, user cannot search each individually • Incomplete support for automated information exchange/agents

  6. Digital Library Infrastructures & technologies Data providers Harvesting based on OAI-PMH Service providers http://www.openarchives.org/

  7. The OAI-PMH • OAI Protocol for Metadata Harvesting • simple protocol for sharing metadata records between applications • currently at version 2.0 • based on HTTP, XML, XML Schema and XML namespaces • allows a harvester to ask a remote repository for some or all of its metadata records • where ‘some’ is based on date-stamps, sets, metadata formats

  8. Metadata in the eBank UK project • Simple Dublin Core www.dublincore.org • Intended for resource discovery • Compatible with OAI-PMH • Qualified to specify ‘vocabularies’ • Refinements: aid interpretation of element value • E.g. <dc:subject xml:lang="en">seafood</dc:subject>

  9. Metadata terms • Creator • Rights • Date • Type • Identifier • Subject • InChI • ChemicalFormula • <dc:subject xsi:type="ebankterms:CompoundClass">Organic</dc:subject> Specified using XML schema and documented using an Application Profile http://www.rdn.ac.uk/oai/ebank/20060310/ebank_dc.xsd http://www.ukoln.ac.uk/projects/ebank-uk/schemas/profile/

  10. OAI-PMH unsolved problems • Partial solution – infrastructure needs to encompass other technical solutions • Immature experience of service provider models • Selection: identification of repositories of interest and subset of content therein • Duplication of resources • Metadata quality: what makes good metadata and how to generate (consistently)

  11. Questions, questions • How can these resources be joined up to offer useful services to users? • What is the role of OAI-PMH? • What other interfaces need to be considered? • Who are the communities of users of crystallography data? • How can they be defined and described? • What is a ‘useful’ service?

  12. Questions, questions • Do users have overlapping (information) needs, interest in common (subsets of) sources? • How can information needs be identified and described? • What sorts of solutions are appropriate? • What are the interface design implications? • What discovery tools are already being used? • Can tools/services be adapted, do we need new ones? • What is the role of publishers?

  13. URLs • OAIster http://www.oaister.org/ • DAREnet http://www.darenet.nl/ • ChemRefer http://www.chemrefer.com/ • Chemistry Central http://www.chemistrycentral.com/ • Crystallography Open Database http://www.crystallography.net/ • Reciprocal Net http://www.reciprocalnet.org/recipnet/search.jsp

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