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Main features of QUALX2.0 software for qualitative phase analysis

Published online by Cambridge University Press:  14 March 2017

Angela Altomare ,
Nicola Corriero ,
Corrado Cuocci ,
Aurelia Falcicchio ,
Anna Moliterni  and
Rosanna Rizzi
Angela Altomare
Affiliation:
IC, Sede di Bari, via Amendola 122/o, 70126 Bari, Italy
Nicola Corriero
Affiliation:
IC, Sede di Bari, via Amendola 122/o, 70126 Bari, Italy
Corrado Cuocci
Affiliation:
IC, Sede di Bari, via Amendola 122/o, 70126 Bari, Italy
Aurelia Falcicchio
Affiliation:
IC, Sede di Bari, via Amendola 122/o, 70126 Bari, Italy
Anna Moliterni*
Affiliation:
IC, Sede di Bari, via Amendola 122/o, 70126 Bari, Italy
Rosanna Rizzi
Affiliation:
IC, Sede di Bari, via Amendola 122/o, 70126 Bari, Italy
*
a)Author to whom correspondence should be addressed. Electronic mail: annagrazia.moliterni@ic.cnr.it
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Abstract

The phase identification of a polycrystalline mixture by X-ray powder diffraction data is often requested for studying materials interesting to different scientific and technological fields: chemistry, pharmaceutics, mineralogy, archeometry, forensic science, etc. The availability of user friendly computer programs, able to carry out qualitative phase analysis in efficient and possibly automatic way, is extremely useful to the scientific community involved in powder diffraction. QUALX2.0, the evolution of QUALX, is a freely distributed software for qualitative phase analysis. Based on the traditional search–match method, it is able to manage both a commercial database (PDF-2 maintained by ICDD), and a freely available database (POW_COD generated by the structure information contained in the Crystallography Open Database). QUALX2.0 is continuously improved in terms of computing and graphic tools. Correspondingly, the database POW_COD is suitably modified to make efficient the operations of search. The search–match approach can be facilitated by the use of restraints, when available, involving the chemical composition, the kind of compound(s) (e.g., organic, inorganic, etc.), the symmetry (space group, crystal system), the unit-cell parameters and/or volume, the crystal properties (measured and/or calculated crystal density, crystal color). An outline of the main features of QUALX2.0 and an example of application is described.

Keywords

qualitative phase analysissearch–match approachcomputer programdatabaserestraints
Type
Technical Articles
Information
Powder Diffraction , Volume 32 , Supplement S1 , September 2017 , pp. S129 - S134
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Copyright
Copyright © International Centre for Diffraction Data 2017 

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