Crystallographic resources

RietESD

Entered: Sat Mar 19 2022

Operating systems: MS-DOS

Type: Binary

Languages: Visual Basic

Distribution: Free for academic use

Application fields: Data analysis; Diffraction; Powder; Structure

Bibliography: preprint on ResearchGate: Levin, A. A. (2022), https://www.researchgate.net/profile/Alexander-Levin-6/research

Description: The program RietESD is described, which allows checking the presence of serial correlations in X-ray diffraction (XRD) data obtained after fitting XRD patterns by Rietveld or Le Bail methods and calculating a coefficient correcting estimated standard deviations (e.s.d.s) of refined parameters obtained during fitting, if they are underestimated as a result of the presence of positive serial correlations between neighboring XRD pattern points. The program is based on the formalism proposed by J.-F. Bérar and P.J. Lelann (J. Appl. Cryst. 2 (1991) 1) with corrections by Yu. G. Andreev (J. Appl. Cryst. 27 (1994) 288). In addition, for control, the program calculates the agreement factors that characterize the quality of the fitting, which are issued in Rietveld programs. The input files of the RietESD program are adapted to the output files of the TOPAS Rietveld program, and it is also possible to input data in formats that can be easily created. By means of calculations by the RietESD program, confirmed by manual calculations, the presence of a mistake is revealed in the Rietveld program TOPAS (vers. 5) when calculating the agreement factors with the subtraction of the background contribution, if there is a background contribution described by a hyperbolic function.

References: https://disk.yandex.ru/d/CHugSsaAIOsU2A



Last updated: 19 Mar 2022