On single crystal total scattering data reduction and correction protocols for analysis in direct space

Robert J. Koch; Nikolaj Roth; Yiu Liu; Oleh Ivashko; Ann-Christin Dippel; Cedomir Petrovic; Bo B. Iversen; Martin v. Zimmermann; Emil S. Bozin

doi:10.1107/s2053273321010159

arXiv · 2105.07022

On single crystal total scattering data reduction and correction protocols for analysis in direct space

Robert J. Koch·Nikolaj Roth·Yiu Liu·Oleh Ivashko·Ann-Christin Dippel·Cedomir Petrovic·Bo B. Iversen·Martin v. Zimmermann·Emil S. Bozin

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Abstract

We explore data reduction and correction steps and processed data reproducibility in the emerging single crystal total scattering based technique of three-dimensional differential atomic pair distribution function (3D-$Δ$PDF) analysis. All steps from sample measurement to data-processing are outlined in detail using a CuIr$_2$S$_4$ example crystal studied in a setup equipped with a high-energy x-ray beam and a flat panel area detector. Computational overhead as it pertains to data-sampling and the associated data processing steps is also discussed. Various aspects of the final 3D-$Δ$PDF reproducibility are explicitly tested by varying data-processing order and included steps, and by carrying out a crystal-to-crystal data comparison. We identify situations in which the 3D-$Δ$PDF is robust, and caution against a few particular cases which can lead to inconsistent 3D-$Δ$PDFs. Although not all the approaches applied here-in will be valid across all systems, and a more in-depth analysis of some of the effects of the data processing steps may still needed, the methods collected here-in represent the start of a more systematic discussion about data processing and corrections in this field.

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Robert J. Koch, Nikolaj Roth, Yiu Liu, Oleh Ivashko, Ann-Christin Dippel, Cedomir Petrovic, Bo B. Iversen, Martin v. Zimmermann, Emil S. Bozin. 2021-07-20. On single crystal total scattering data reduction and correction protocols for analysis in direct space. https://doi.org/10.1107/s2053273321010159

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