QUALX2.0: a qualitative phase analysis software using the freely available database POW_COD. (1st April 2015)

• Record Type: Journal Article
• Authors: Altomare, Angela; Corriero, Nicola; Cuocci, Corrado; Falcicchio, Aurelia; Moliterni, Anna; Rizzi, Rosanna
• Is Part Of: Journal of applied crystallography. Volume 48:Part 2(2015:Apr.)
• Page Start: 598
• Page End: 603
• Publication Date: 2015-04-01
• Subjects: Crystallography -- Periodicals; 548.05
• DOI: 10.1107/S1600576715002319
• Languages: English
• ISSNs: 0021-8898

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <italic>QUALX2.0</italic> is the new version of <italic>QUALX</italic>, a computer program for qualitative phase analysis by powder diffraction data. The previous version of <italic>QUALX</italic> was able to carry out phase identification by querying the PDF‐2 commercial database. The main novelty of <italic>QUALX2.0</italic> is the possibility of querying also a freely available database, POW_COD. POW_COD has been built up by starting from the structure information contained in the Crystallography Open Database (COD). The latter is a growing collection of diffraction data, freely downloadable from the web, corresponding to inorganic, metal–organic, organic and mineral structures. <italic>QUALX2.0</italic> retains the main capabilities of the previous version: (<italic>a</italic>) automatically estimating and subtracting the background; (<italic>b</italic>) locating the experimental diffraction peaks; (<italic>c</italic>) searching the database for single‐phase pattern(s) best matching to the experimental powder diffraction data; (<italic>d</italic>) taking into account suitable restraints in the search; (<italic>e</italic>) performing a semi‐quantitative analysis; (<italic>f</italic>) enabling the change of default choices and strategies <italic>via</italic> a user‐friendly graphic interface. The advances of <italic>QUALX2.0</italic> with respect to <italic>QUALX</italic> include (i) a wider variety of types of importable ASCII file containing the experimental diffraction pattern and (ii) new search–match options. The program, written in Fortran and C++, runs on PCs under the Windows operating system. The POW_COD database is exported in SQLite3 format.</p> </abstract>