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 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

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

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

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

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

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

You can draw the line wherever you want to do.