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Data and metadata in the Reciprocal Net

Data and metadata in the Reciprocal Net. 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

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Data and metadata in the Reciprocal Net

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  1. Data and metadata in the Reciprocal Net 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. Molecular Structure Information • Metadata • Identifiers • Formulae • cell parameters • etc. • Files • CIF • Report document, image files, data, program output, etc.

  5. Layers of Metadata: System • Stored in a distributed database • Serve to index Reciprocal Net data • Serve as easily accessible information about a compound, structure, or structure determination • The corresponding data are abstract molecular structures, embodied in a collection of files

  6. Reciprocal Net System Metadata • Sample identification and attribution • Chemical information (names, formulae, etc.) • Crystallographic parameters • Bibliographic and general information • System internals

  7. Layers of Metadata: Structural • Stored in files (e.g. CIFs) accessible via the Reciprocal Net • Potentially more detailed than “system” metadata, but less accessible • Considerable overlap with “system” metadata • Corresponding data are strictly abstract chemical structures

  8. Reciprocal Net Structural Metadata • CIF • Crystallographic model files • Electronic reports • Experimental observations • Etc.

  9. You can draw the line wherever you want to do.

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