Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data

0575640 - FZÚ 2024 RIV GB eng J - Journal Article
Khouchen, Malak - Klar, P.B. - Chintakindi, Hrushikesh - Suresh, Ashwin - Palatinus, Lukáš
Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data.
Acta Crystallographica Section A. Roč. 79, Sep (2023), s. 427-439. ISSN 0108-7673. E-ISSN 2053-2733
R&D Projects: GA ČR(CZ) GX21-05926X; GA MŠMT LM2023051
EU Projects: European Commission(XE) 956099 - NanED
Institutional support: RVO:68378271
Keywords : error modelling * error analysis * data reduction * electron diffraction
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 1.8, year: 2022
Method of publishing: Open access

Estimating the error in the merged reflection intensities requires a full understanding of all the possible sources of error arising from the measurements. Most diffraction-spot integration methods focus mainly on errors arising from counting statistics for the estimation of uncertainties associated with the reflection intensities. This treatment may be incomplete and partly inadequate. In an attempt to fully understand and identify all the contributions to these errors, three methods are examined for the correction of estimated errors of reflection intensities in electron diffraction data. For a direct comparison, the three methods are applied to a set of organic and inorganic test cases.
Permanent Link: https://hdl.handle.net/11104/0345390