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QUALX : a computer program for qualitative analysis using powder diffraction data
Author(s) -
Altomare Angela,
Cuocci Corrado,
Giacovazzo Carmelo,
Moliterni Anna,
Rizzi Rosanna
Publication year - 2008
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889808016956
Subject(s) - graphical user interface , diffraction , smoothing , powder diffraction , computer science , computer program , automation , matching (statistics) , point (geometry) , crystallography , optics , programming language , statistics , chemistry , mathematics , physics , computer vision , engineering , mechanical engineering , geometry
QUALX is a new computer program for phase identification using powder diffraction data. It uses the Powder Diffraction File database, where a search for the phase best matching the experimental powder diffraction pattern is carried out. The program is characterized by a high level of automation: the traditional steps aimed at interpreting the experimental pattern before the search (background estimation, peak search, peak intensity evaluation) are executed automatically. The search may be carried out via constraints on compound name and/or chemical elements. In addition, several graphical options requested interactively enable the user to perform zero point correction evaluation, K α 2 stripping and smoothing. The program, written in Fortran95 and C++, runs on PCs under the Windows XP operating system. It is supported by a very effective graphical interface.