W0201

Using Relational Database Management Software to Archive and Retrieve Crystallographic Results. Paul D. Boyle¹, and C. Linus Hicks², ¹Department of Chemistry, North Carolina State University, Raleigh, NC 27695-8204, and ²128 Twin Oaks Ct., Pittsboro, NC 27312

There is a growing interest in the ability to organize and access crystallographic results electronically. Modern Relational Database Management System (RDBMS) software provides an efficient means of electronically storing and retrieving the results of crystal structure determinations. The Structured Query Language (SQL) is a powerful and flexible language used for accessing data stored in relational databases. SQL queries may be constructed to retrieve specific desired crystallographic information easily.

The design goals of the work presented in this paper are to address the need of the analytical crystallographer to archive and retrieve electronically crystal structure data of structures which have been determined in his/her local crystallographic laboratory. Specific emphasis is placed on the following three considerations: 1) Provide a way for the end users to access their crystal structure results in a network transparent way. 2) Present the results so that they may be readily incorporated into common word processing software packages which are typically used in the preparation of a scientific manuscript. 3) To implement the first two goals in a highly portable way. To achieve these goals the authors used PostgreSQL 6.2 as the database engine. The authors will present their design and implementation of the database structure as well as client software to access the database in a user friendly manner.