QualX

QualX2.0, the updated version of QualX, is a software for qualitative phase analysis by powder diffraction data.

QualX2.0 is based on the traditional search–match approach and is characterized by a high level of automatism and a user-friendly graphic interface. The software is designed to:

(a) perform the Kα2 stripping;

(b) smooth the experimental pattern;

(c) carry out the 2θ0 shift correction;

(d) estimate and subtract the background;

(e) locate the experimental diffraction peaks;

(f) search for the database single-phase pattern(s) best match the experimental powder diffraction data;

(g) apply suitable restraints (e.g., on chemical composition and/or symmetry and/or cell parameters, ….) in the search;

(h) sort the list of candidate phases according to a suitable figure of merit (FoM);

(i) perform a semi-quantitative analysis;

(j) easily change the default choices and strategies by the graphic interface.

QualX2.0 can inquiry two alternative databases:

1) PDF-2 [ICDD (2003). The Powder Diffraction File. International Center for Diffraction Data, Newton Square, Pennsylvania, USA];

2) POW_COD, a freely available SQLITE database consisting of entries whose main crystallographic information is generated from the COD database [Grazulis S. et al. (2012). Nucleic Acids Res., 40 (Database Issue), D420–D427], a collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers. A subset of POW_COD database, containing only inorganic compounds, is also available (POW_COD_INO database).

QualX2.0 is free for academic and non-profit research institutions, while a license fee is required for commercial users.

To download the software, academic and non-profit users must first register on the web site, and accepting all the terms and conditions of the online Academic License Agreement. After registration, users will receive a confirmation email and will be able to login and download the selected software.

Commercial users must complete the order form and email or fax it to our office, along with a signed copy of the commercial license agreement.

The license covers the use of the software for all supported operating systems (no time or number of computers limitations).

Registered users can freely download here the latest version of QualX2.0 for MS Windows and/or the POW_COD database.

Registered users can also freely download the previous version of QualX, for non-commercial use (OldSoftware section); however, its use is strongly discouraged due to the continuous improvement and the new tools implementation in the most recent version of the package.