What question did this study set out to answer?

The aim is to develop a user-friendly software package for high resolution powder diffraction data analysis.

March 5, 20260 citationsOpen Access

MacDust - a Power Diffraction Package Developed for the ???ADONE??? High Resolution Diffraction Station

BEBurattini E CGCappuccio G.MPMaistrelli P.

Key Points

The aim is to develop a user-friendly software package for high resolution powder diffraction data analysis.
Developed on an Apple Macintosh with Microsoft QuickBASIC
Includes five major programs for various diffraction tasks
Utilizes algorithms for peak search, data smoothing, and profile fitting
Facilitates phase identification and pattern simulation
MacDIFF allows comprehensive graphic operations on experimental data
Analysis routines deliver accurate peak detection and background management
MacRIC enables efficient phase identification through a search-match program
MacRIET enhances structure refinement and allows microstructural parameter determination

Abstract

A High Resolution Powder Diffraction Station (PO.DI.STA.) was installed at the beginning of 1991 on the ADONE-Wiggler magnet beam line. The station and the first powder diffraction spectra, collected with synchrotron radiation, were presented at the EPDIC-1 Conference1. More details can also be found in 2. For this station, a very sophisticated software package 'MacDUST' has been developed on an Apple Machintosh computer, using the Microsoft QuickBASIC compiler. It allows very easy and comfortable operations by means of a graphycal user interface environment, typical of the Macintosh system. The package consists of five major programs. The main program, MacDIFF, performs all the graphic operations on the experimental data, including zooming, overlapping, cursor scanning and editing of patterns, control of output operations to printers and HPGL plotters. It also includes several analysis routines for data smoothing, a first derivate peak search algorithm, two background subtraction routines and two profile fitting programs: one based on the simplex method and the other on the Marquardt modification of a least-square algorithm. MacPDF and MacRIC are both dedicated to phase identification. The first program is an archive manager for searching, displaying and printing phase records; MacRIC is a graphic aided search-match program based on the Hanawalt 5 algorithm. Mac3-DIM is a plot program, useful, e.g., for representing kinetics three dimensionally. MacRIET is a Macintosh version of the well known Rietveld 14,15 refinement program. This version, besides conventional structure rfinements, also allows to determination of micro structural parameters, i.e. micro strain and crystallite size 9. The program can also be used to simulate a pattern, once the structure of the compound is known. Taking advantage of the very intuitive Macintosh graphic user interface, through dialog and alert boxes, the program allows straightforward introduction and modification of the structure parameters.

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