Improved technique for peak integration for crystallographic data collected with position-sensitive detectors: a dynamic mask procedure

Abstract

A technique for improving the precision of crystal data collected on films or with electronic position-sensitive detectors is proposed. The extent of each medium or strong reflection is computed independently, after smoothing and filtering the individual intensities, producing a variable 'dynamic mask'. A method of calculating universal background profiles, which preserves the data and limits the necessary storage, is introduced. The method was applied to data collected with X-ray precession and oscillation techniques and to neutron data collected with a fiat-cone diffractometer equipped with a linear detector. In all cases substantial improvement in the precision of weaker reflections was observed. The overall quality of the data was particularly enhanced in the neutron diffraction case.