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Acta Crystallographica Section A Foundations and Advances
Article . 2023 . Peer-reviewed
License: CC BY
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Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data

Authors: Malak Khouchen; Paul Benjamin Klar; Hrushikesh Chintakindi; Ashwin Suresh; Lukas Palatinus;

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

Abstract

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. It is demonstrated that applying the corrections of a specific model that include terms dependent on the original uncertainty and the largest intensity of the symmetry-related reflections improves the overall structure quality of the given data set and improves the final R all factor. This error model is implemented in the data reduction software PETS2.

Keywords

error modelling, data reduction, electron diffraction, Research Papers, error analysis

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
3
Top 10%
Average
Average
Green
hybrid
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