Journal of Applied Crystallography

Volume 36, Part 2 (April 2003)

research papers

J. Appl. Cryst. (2003). 36, 295-300 [ doi:10.1107/S0021889803001134 ]

Automated profile analysis for single-crystal diffraction data

R. J. Angel

Abstract: An integration method for step-scanned single-crystal intensity data based upon fitting of the individual diffraction profiles by a pseudo-Voigt function is presented. Algorithms for both the recovery of weak intensities from data sets and the rejection of aberrant peak profiles are discussed. The ideas presented in this paper have been implemented in a software package for Microsoft Windows, WinIntegrStp, which is available at http://www.crystal.vt.edu/.

Keywords: profile fitting; automation; step scan; single-crystal intensity data.

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