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*

*Corresponding author for this work

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review


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-ΔPDF) analysis are explored. All steps from sample measurement to data processing are outlined using a crystal of CuIr2S4 as an example, studied in a setup equipped with a high-energy X-ray beam and a flat-panel area detector. Computational overhead as pertains to data sampling and the associated data-processing steps is also discussed. Various aspects of the final 3D-ΔPDF reproducibility are explicitly tested by varying the data-processing order and included steps, and by carrying out a crystal-to-crystal data comparison. Situations in which the 3D-ΔPDF is robust are identified, and caution against a few particular cases which can lead to inconsistent 3D-ΔPDFs is noted. Although not all the approaches applied herein 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 herein represent the start of a more systematic discussion about data processing and corrections in this field.

Original languageEnglish
JournalActa Crystallographica Section A: Foundations and Advances
Pages (from-to)611-636
Number of pages26
Publication statusPublished - 1 Nov 2021


  • CuIr2S4
  • data reduction
  • pair distribution function analysis
  • PDF analysis
  • single-crystal 3D differential PDF
  • total scattering


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