This Application Note introduces the “Follow sudden changes of sample orientation” tool in CrysAlisPro’s data reduction software. This tool can track crystal movement and correct for the data affected by it.
This document introduces a software tool designed to correct for severe crystal movement or mis-alignment in X-ray crystallography. The issue often arises when crystals are mounted on glass fibers using epoxy resin, particularly during room temperature data collections where capillary action can re-orientate the sample.
The note details how crystal movement can be observed using the Agilent CrysAlis software by looking for incremental movement of reflections in reference frames taken during data collection. When movement is significant, automatically integrated data can be severely affected. The document explains that the UB matrix movement can be tracked and corrected using the 'Follow sudden changes of sample orientation' tool in CrysAlis's data reduction software, which performs frame-based model refinement.
Crystal movement is observed by looking for the incremental movement of reflections in reference frames taken during data collection.
Movement of the UB matrix can be tracked and the data corrected using the 'Follow sudden changes of sample orientation' tool in CrysAlis's data reduction software.
Frame-based model refinement is performed by carrying out a 2-cycle, 3D peak analysis to refine integration masks by modelling changes in expected reflection positions.