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PreDICT: a graphical user interface to the DICVOL14 indexing software program for powder diffraction data

Published online by Cambridge University Press:  05 August 2019

Justin R. Blanton ,
Robert J. Papoular Open the ORCID record for Robert J. Papoular [Opens in a new window]  and
Daniel Louër
Justin R. Blanton
Affiliation:
International Centre for Diffraction Data, Newtown Square, PA 19073-3273
Robert J. Papoular*
Affiliation:
Saclay Institute for Matter and Radiation (IRAMIS), Leon Brillouin Laboratory, CEA/CEN-Saclay, 91191 Gif-sur-Yvette, France
Daniel Louër
Affiliation:
Retired from Centre National de la Recherche Scientifique and Université de Rennes I, Rennes, France
*
a)Author to whom correspondence should be addressed. Electronic mail: robert.papoular@cea.fr
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Abstract

A straightforward intuitive user-friendly compact graphical interface, PreDICT (Premier DICVOL Tool) has been developed to take full advantage of the new capabilities of the most recent version of the DICVOL14 Indexing Software. The latter, an updated version of DICVOL04, includes optimizations, e.g. for monoclinic and triclinic cases, a detailed review of the input data from the indexing solutions, cell centering tests, as well as the handling of a moderate number of impurity peaks. Among the most salient features of PreDICT, one can mention the ability (1) to use 2θ non-equistepped input 1D X-ray powder diffraction patterns as can be obtained from 2D detectors, (2) to strip laboratory data from its Kα2 contribution when present, (3) to generate 2θ equistepped output 1D X-ray powder diffraction patterns in both the “.XY” and “.GSA” formats. In addition, PreDICT allows for the following features: (1) full access to the native DICVOL14 input/output ASCII file system is retained, (2) for any selection of a DICVOL14 suggested unit cell, all predicted Bragg peaks up to a certain 2θMAX value are clearly displayed and indicated, thereby emphasizing the contribution of the unaccounted peaks (if any) to the 1D X-ray powder diffraction pattern under current investigation.

Keywords

graphical interfaceindexingDICVOL14powder diffraction
Type
Technical Article
Information
Powder Diffraction , Volume 34 , Issue 3 , September 2019 , pp. 233 - 241
Copyright
Copyright © International Centre for Diffraction Data 2019 

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