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

0575640 - FZÚ 2024 RIV GB eng J - Článek v odborném periodiku
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
Grant CEP: GA ČR(CZ) GX21-05926X; GA MŠMT LM2023051
GRANT EU: European Commission(XE) 956099 - NanED
Institucionální podpora: RVO:68378271
Klíčová slova: error modelling * error analysis * data reduction * electron diffraction
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 1.8, rok: 2022
Způsob publikování: 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.
Trvalý link: https://hdl.handle.net/11104/0345390