MarqX: a new program for whole-powder-pattern fitting

MarqX is a computer program for the modelling of powder diffraction data. It can be used for an unconstrained profile fitting (pattern decomposition, PD) or constrained modelling of the whole powder pattern (Pawley method, PM), for single- as well as multiple-phase samples. The program output includes: lattice parameters or peak positions (for PM and PD, respectively), width and shape of the diffraction peak (in terms of half width at half-maximum and mixing parameter of a pseudo-Voigt function), corrected for the instrumental broadening component, intensity, peak area and profile asymmetry. In addition, errors on the goniometer zero and shift in sample position with respect to the goniometric axis can also be modelled, together with distance and relative intensity of the spectral components of the X-ray beam (e.g. Kα₁ and Kα₂). Specific output files are provided for line-profile analysis, including the Williamson–Hall plot and Warren–Averbach method.