Folding a 2-D powder diffraction image into a 1-D scan: a new procedure

TL;DR

This paper introduces a new, robust method for converting 2-D powder diffraction images into 1-D scans using a three-step process involving beam tracking, detector alignment, and adaptive intensity integration, enhancing accuracy and usability.

Contribution

The paper presents a novel procedure combining simulated annealing, HLSVD, and adaptive binning to efficiently fold 2-D diffraction images into 1-D profiles, improving robustness and user-friendliness.

Findings

Method accurately folds 2-D images into 1-D scans.

Technique effectively matches detector geometry to experimental setup.

Results demonstrate robustness and efficiency of the approach.

Abstract

A new procedure aiming at folding a powder diffraction 2-D into a 1-D scan is presented. The technique consists of three steps: tracking the beam centre by means of a Simulated Annealing (SA) of the diffraction rings along the same axis, detector tilt and rotation determination by a Hankel Lanczos Singular Value Decomposition (HLSVD) and intensity integration by an adaptive binning algorithm. The X-ray powder diffraction (XRPD) intensity profile of the standard NIST Si 640c sample is used to test the performances. Results show the robustness of the method and its capability of efficiently tagging the pixels in a 2-D readout system by matching the ideal geometry of the detector to the real beam-sample-detector frame. The whole technique turns out in a versatile and user-friendly tool for the $2\vartheta$ scanning of 2-D XRPD profiles.