On single-crystal total scattering data reduction and correction protocols for analysis in direct space
| Autor: | Martin v. Zimmermann, Nikolaj Roth, Robert J. Koch, Bo B. Iversen, Ann-Christin Dippel, Emil S. Bozin, Yiu Liu, Cedomir Petrovic, O. Ivashko |
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| Rok vydání: | 2021 |
| Předmět: |
pair distribution function analysis
Computer science Sample (material) total scattering FOS: Physical sciences Biochemistry Field (computer science) Inorganic Chemistry Crystal (programming language) Structural Biology ddc:530 General Materials Science PDF analysis Physical and Theoretical Chemistry Differential (infinitesimal) Condensed Matter - Materials Science Reproducibility Data processing Materials Science (cond-mat.mtrl-sci) Condensed Matter Physics Distribution function data reduction single-crystal 3D differential PDF CuIr2S4 Algorithm Data reduction |
| Zdroj: | Koch, R J, Roth, N, Liu, Y, Ivashko, O, Dippel, A C, Petrovic, C, Iversen, B B, V Zimmermann, M & Bozin, E S 2021, ' On single-crystal total scattering data reduction and correction protocols for analysis in direct space ', Acta crystallographica. Section A, Foundations and advances, vol. 77, pp. 611-636 . https://doi.org/10.1107/S2053273321010159 Acta crystallographica / A 77(6), 611-636 (2021). doi:10.1107/S2053273321010159 |
| ISSN: | 2053-2733 |
| DOI: | 10.1107/s2053273321010159 |
| Popis: | Acta crystallographica / A 77(6), 611 - 636 (2021). doi:10.1107/S2053273321010159 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-$\Delta$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-$\Delta$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-$\Delta$PDF is robust, and caution against a few particular cases which can lead to inconsistent 3D-$\Delta$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. Published by Blackwell, Oxford [u.a.] |
| Databáze: | OpenAIRE |
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