Automated profile analysis for single-crystal diffraction data

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/.