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S.J. Coles a*, J.G. Frey a, M.B. Hursthouse a, L. Carr b & C.J. Gutteridge b. a School of Chemistry, University of Southampton, UK.; b School of Electronics.

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Presentation on theme: "S.J. Coles a*, J.G. Frey a, M.B. Hursthouse a, L. Carr b & C.J. Gutteridge b. a School of Chemistry, University of Southampton, UK.; b School of Electronics."— Presentation transcript:

1 S.J. Coles a*, J.G. Frey a, M.B. Hursthouse a, L. Carr b & C.J. Gutteridge b. a School of Chemistry, University of Southampton, UK.; b School of Electronics & Computer Science, University of Southampton, UK. The Publication Problem Recent advances in crystallographic instrumentation and computational resources in the last decade have caused an explosion of crystallographic data. Traditional peer review methods of publication of chemical data are unable to keep up with this new pace of data generation, causing a publication bottleneck. This problem will become even more severe with developments in high throughput chemistry (Combichem) and the impact of eScience (Combechem). As a result of this situation, the user community is deprived of valuable information, and the funding bodies are getting a poor return for their investments! The Open Archive Initiative (OAI) approach of EPrints offers a solution to this problem through publically accessible archives. They are currently a method for disseminating, via the internet, scholarly and research output that cannot enter the public domain through conventional routes. However, open archives are currently the subject of much debate as researchers are now depositing published papers on such repositories, causing concern for the publishers. Data Source Crystallographic EReports use the OAI concept to make available ALL the DATA generated during the course of a structure determination experiment. That is: the publishable output is constructed from all the raw, results and derived data that is generated during the course of the experiment. eCrystallographyDataReports present data in a searchable and hierarchical system. At the top searchable level this metadata includes bibliographic and chemical identifier items which allow access to a secondary level of searchable crystallographic items which are directly linked to the associated archived data. Hence the results of a crystal structure determination may be disseminated in a manner that anyone wishing to utilise the information may access the entire archive of data related to it and assess its validity and worth. Also this approach enables the publication of chemical interpretations and discussions without being cluttered by unnecessary and lengthy crystallographic experimental details. eCrystallographyDataReports: An Open Archive Route for the Reporting and Dissemination of Crystal Structures The Bigger Picture: Entering the Scholarly Knowledge cycle eCrystallographyDataReports have been devised as a part of the eBank UK project, which is addressing the challenge of whole-lifecycle use by investigating the role of aggregator services in linking datasets from Grid-enabled projects to ePrints contained in digital repositories through to peer reviewed articles. eCrystallographyDataReports archives make data available in a harvestable format (OAI-PMH), which enables our project partners at UKOLN (University of Bath) to automatically extract this metadata from our archive. UKOLN are working with PSIgate (University of Manchester) to provide a mechanism to aggregate eCrystallographyDataReport information with related studies already available in the broader literature. The archive openly publishes core bibliographic and chemical data. This enables information about a new entry in the archive to be harvested. Information providers regularly probe the archive interface for new or updated entries and download the associated metadata. These information portals may then aggregate the metadata, -that is perform linking and cross referencing exercises that enable the researcher to move navigate seamlessly through the academic literature. Current Developments We are now engaging chemistry publishers who deal with crystallographic data in order to embed this approach into the publication process. The most likely scenario would be that the crystallographic experimental details and structure would be published as an eCrystallographyDataReport which is then referred to in the discussion part of a paper in a learned society journal. We are also working with the International Union of Crystallography to develop a set of standards and semantics for OAI publishing of crystallography data. Simple input of bibliographic & crystallographic information At a glance quality indicators and key information are automatically abstracted from the underlying data. Core bibliographic data in a searchable and harvestable format. Includes authors, affiliations, chemical name and formula along with IUPACs International Chemical Identifier (InChI). May retrospectively include references to the eReport (e.g CSD entry or paper in learned society journal). Chemically interactive and rotatable 3D representation of the molecular structure through a JAVA applet displaying the Chemical Markup Language (CML) format file. Direct access to ALL the data Automatic validation


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