An Absorption Correction for Reliable Pair-Distribution Functions from Low Energy X-ray Sources

This paper explores the development and testing of a simple absorption correction model for processing x-ray powder diffraction data from Debye-Scherrer geometry laboratory x-ray experiments. This may be used as a pre-processing step before using PDFgetX3 to obtain reliable pair distribution functions (PDFs). Various experimental and theoretical methods for estimating muR were explored, and the most appropriate muR values for correction were identified for different capillary diameters and x-ray beam sizes. We identify operational ranges of muR where reasonable signal to noise is possible after correction. A user-friendly software package, diffpy.labpdfproc, is presented that can help estimate muR and perform absorption corrections, with a rapid calculation for efficient processing.本研究开发并测试了一款简易吸收校正模型，用于处理德拜-谢乐（Debye-Scherrer）几何构型下实验室X射线实验产生的X射线粉末衍射数据。该模型可作为预处理步骤，在使用PDFgetX3获取可靠的对分布函数（pair distribution functions, PDFs）前完成数据预处理。本研究探讨了多种用于估算muR的实验与理论方法，并针对不同毛细管直径与X射线束斑尺寸，确定了适配校正的最优muR取值。此外，本研究明确了校正后可获得合理信噪比的muR有效工作区间。本研究还推出了一款用户友好的软件包diffpy.labpdfproc，该工具可辅助估算muR并完成吸收校正，其内置快速计算模块以实现高效数据处理。