Journal of Applied Crystallography

Volume 40, Part 5 (October 2007)

computer programs

J. Appl. Cryst. (2007). 40, 966-972 [ doi:10.1107/S0021889807034681 ]

CLEARER: a new tool for the analysis of X-ray fibre diffraction patterns and diffraction simulation from atomic structural models

O. Sumner Makin, P. Sikorski and L. C. Serpell

Abstract: Fibre diffraction can provide structural information about polymers and biopolymers that is unobtainable using other methods. This method has been used to elucidate the structures of many polymers, biopolymers and protein assemblies. Extracting structural information from fibre diffraction patterns is a major challenge. A computer program called CLEARER has been developed that aids the detailed analysis of polycrystalline fibre diffraction patterns. It offers an easy-to-use interface that enables diffraction data processing, analysis and simulation of diffraction patterns. It is likely to be applicable to structural determination for a wide range of polymeric fibrous materials. CLEARER simplifies and speeds up the data analysis process and helps to utilize all of the structural information present in the analysed X-ray and electron diffraction patterns.

Keywords: computer programs; CLEARER; X-ray fibre diffraction; data processing; diffraction simulation.