Model independent pre-processing of X-ray powder diffraction profiles

Abstract

Precise knowledge of X-ray diffraction profile shape is crucial in the investigation of the properties of matter in crystals powder. Line-broadening analysis is a pre-processing step in most of the full powder pattern fitting softwares. Final result of line-broadening analysis strongly depends on preliminary three steps: Noise filtering, removal of background signal and peak fitting. In this work a new model independent procedure for two of the aforementioned steps (background suppression and peak fitting) is presented. The former is dealt with by using morphological mathematics, while the latter relies on the Hankel Lanczos Singular Value Decomposition technique. Real X-ray powder diffraction (XRPD) intensity profiles of Ceria samples are used to test the performance of the proposed procedure. Results show the robustness of this approach and its capability of efficiently improving the disentangling of instrumental broadening. These features make the proposed approach an interesting and user-friendly tool for the pre-processing of XRPD data.