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Kohara, Shinji; Pusztai, László

doi:10.1002/9781118939079.ch3

Cited by 7 publications

(1 citation statement)

References 103 publications

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“…Notably, for high-energy X-ray scattering (>60 keV), most angular dependent corrections are minimized, except for the oblique incidence correction, which becomes problematic at high-Q values due to the longer path length through the detector scintillation material at high angles [10]. For lower energy X-ray, i.e., laboratory sources, Q-dependent attenuation and multiple scattering effects are generally complex and care is needed when estimating their magnitude and shape (usually using a geometry-specific Monte Carlo-type simulation [8,9,11]). This is essential in order to ensure that the correct Q-dependent background subtraction factor is applied (and subsequent normalization).…”

Section: Fundamentals Of Extracting Structure Factors and Pair Distri...mentioning

confidence: 99%

Review of Current Software for Analyzing Total X-ray Scattering Data from Liquids

Gallington

Wilke

Kohara

et al. 2023

QuBS

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The popularity of the pair distribution function (PDF) analysis of X-ray total scattering data has steadily grown as access to ex situ synchrotron data has expanded. Due to the broadening of the PDF user community, there is a growing demand for software that can be used to extract PDFs and is accessible to non-expert users. While user-friendly options have been developed over the past decade for fast, streamlined data analysis, care must be taken in both processing the data and understanding any limitations, especially in the case of liquids. In this review, the same scattering data are analyzed using different total X-ray scattering software, in order to compare the accuracy of the extracted structure factors and associated pair distribution functions. The goal is to assess the best practices for extracting the most accurate liquid data for each software package. The importance of absolute normalization and the application of the most appropriate corrections are emphasized via quantitative comparisons between liquid sulfur and water. Additionally, an awareness of the competing conventions used to define the PDF in crystallography and liquids/glasses is crucial for both the downstream analyses of the data and a comparison with the previous results in the literature.

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