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A distributed architecture for crystallography data, metadata, and applications

A distributed architecture for crystallography data, metadata, and applications. John C. Bollinger Indiana University Molecular Structure Center, Bloomington, IN. What is the Reciprocal Net?. A distributed digital library of molecular structure information

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A distributed architecture for crystallography data, metadata, and applications

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  1. A distributed architecture for crystallography data, metadata, and applications John C. Bollinger Indiana University Molecular Structure Center, Bloomington, IN.

  2. What is the Reciprocal Net? • A distributed digital library of molecular structure information • An information management system for crystallography laboratories • A tool for disseminating crystal structure information to collaborators, colleagues, and the general public

  3. Why the Reciprocal Net? • Crystallography education • Scientists • Students • Collaboration support • Secure data dissemination • Preparation of publication materials • Laboratory operations

  4. Architecture Overview • Distributed over participating sites • Data and metadata partitioned into “public” and “private” • Public data are synchronized via secure messaging over the Internet • Private data are not communicated outside the originating site • Software provides web-based access to data and metadata

  5. Molecular Structure Information • Metadata • Identifiers • Formulae • cell parameters • etc. • Files • CIF • Report document, image files, data, program output, etc.

  6. Information Management • Versioned data and metadata • Sample status • Standard data items • Configurable per-site data

  7. Application Security • Participants maintain control of their own data • Application avoids premature data exposure • To preserve the ability to publish in a journal • To hide unpublished results from scientific competitors • Application manages user access and rights • Simple password protection is a good enough technique

  8. Site Servers • “Web application” • Apache HTTP server • Jakarta Tomcat application server • MySQL relational database • File repository • Supporting tools and utilities • Linux (now), others (future) • Local branding

  9. Site Network • A virtual network of like sites • Operates over the Internet • Uses standard protocols

  10. Site Network • “Portal” site • Shared view of the site network • Shared view of public samples • Private, non-shared view of non-public samples • Clear demarcation of site boundaries • Synchronization via automated messaging

  11. Existing Databases • A complement, not a replacement • Planned collaboration with CCDC • Possible collaboration with ICDD • FIZ Karlsruhe?

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