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 An information management system for crystallography laboratories A tool for disseminating crystal structure information to collaborators, colleagues, and the general public

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

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

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

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

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of their own data Application avoids premature data exposure –To preserve the ability to publish in a journal –To hide unpublished results from scientific competitors Application manages user access and rights Simple password protection is a good enough technique

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

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

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

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