MultiRef: software platform for Rietveld refinement of multiple powder diffractograms fromin situ, scanning or diffraction tomography experiments

Abstract

Modern advanced diffraction experiments such asin situdiffraction, position-resolved diffraction or diffraction tomography generate extremely large data sets with hundreds to many thousands of diffractograms. Analyzing such data sets by Rietveld refinement is hampered by the logistics of running the Rietveld refinement program, extracting and analyzing the results, and possibly re-refining the data set based on an analysis of the preceding cycle of refinements. The complexity of the analysis may prevent some researchers either from performing the experiments or from conducting an exhaustive analysis of collected data. To this end, a MATLAB framework,MultiRef, which facilitates automated refinements, data extraction and intelligent choice of refinement model based on user choices, has been developed The use ofMultiRefis illustrated on data sets from diffraction tomography, position-resolved diffraction andin situpowder diffraction investigations of crystallization.