QUALX is a computer program able to identify crystal phase(s) by powder diffraction data (i.e., qualitative analysis).
QUALX is based on the traditional search–match approach and is characterized by a high level of automatism and a user-friendly graphic interface. It can: (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 matching 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.
QUALX can inquiry two alternative databases: 1) PDF-2 [ICDD (2003). The Powder Diffraction File. International Center for Diffraction Data, Newton Square, Pennsylvania, USA]; 2) a freely available SQLITE database consisting of entries whose main crystallographic information is generated from the COD database.
The new version of QualX is available on GitHub at the following link: https://github.com/ccorrado71/qualx3/releases
