The development of an automated data analysis system for high-pressure powder diffraction data collected using an area detector

Abstract

A program for the automation of the processing of powder diffraction data collected from an area detector is presented in this article. Encapsulation of existing software packages in wrapper programs can allow automation and linking of existing well-proven computer code. This eliminates the need to reinvest resources in developing new codes to meet evolving scientific needs. Here, we demonstrate this principle by automating the use of two programs commonly used in the processing of powder diffraction data from area detectors: fit2d and GSAS.

Keywords:

• computer software
• automation
• high-pressure
• powder diffraction

Acknowledgements

The authors wish to thank Dr Ralf Grosse-Kunstleve, Dr Micharel Horn and Dr Nick Sauter for demonstrating the PHENIX program. We would also like to thank Dr Sander Calwell for assistance with the fit2d program, M. Kunz for providing test datasets and N.W. Moriarty for help with the software development. This research was supported by COMPRES, the Consortium for Materials Properties Research in Earth Sciences under NSF Cooperative Agreement EAR 01-35554. This work was supported by the Director, Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences of the US Department of Energy under Contract No. DE-AC02-05CH11231.