QUALX: a computer program for qualitative analysis using powder diffraction data

Abstract

QUALXis a new computer program for phase identification using powder diffraction data. It uses the Powder Diffraction File database, where a search for the phase best matching the experimental powder diffraction pattern is carried out. The program is characterized by a high level of automation: the traditional steps aimed at interpreting the experimental pattern before the search (background estimation, peak search, peak intensity evaluation) are executed automatically. The search may be carried outviaconstraints on compound name and/or chemical elements. In addition, several graphical options requested interactively enable the user to perform zero point correction evaluation,Kα2stripping and smoothing. The program, written in Fortran95 and C++, runs on PCs under the Windows XP operating system. It is supported by a very effective graphical interface.