Bias caused by a popular weighting scheme

It is reported how the popular <i>SHELXL</i>-like weighting scheme leads to bias in residuals when the standard uncertainty (s.u.) values of the observed intensities are underestimated, which appears to be the case very frequently. An underestimation of the s.u. values by a factor of 5 destroys the symmetry of the residuals with respect to zero and leads to an average increase in <i>U</i> <sub>equiv</sub> of 3.35% in a simulation.

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Publication Details

Journal
Journal of Applied Crystallography
Published
2025-01-09
DOI
https://doi.org/10.1107/s1600576724011889
Citations
4
Primary Topic
Scientific Measurement and Uncertainty Evaluation
Type
article
Field-Weighted Citation Impact
5.59
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article

Bias caused by a popular weighting scheme

Julian Henn
4 citations
Journal of Applied Crystallography
Scientific Measurement and Uncertainty Evaluation
5.59
article

Bias caused by a popular weighting scheme

Julian Henn
article en
4 citations

Abstract

It is reported how the popular <i>SHELXL</i>-like weighting scheme leads to bias in residuals when the standard uncertainty (s.u.) values of the observed intensities are underestimated, which appears to be the case very frequently. An underestimation of the s.u. values by a factor of 5 destroys the symmetry of the residuals with respect to zero and leads to an average increase in <i>U</i> <sub>equiv</sub> of 3.35% in a simulation.

Journal of Applied CrystallographyVol. 58(1)
Responsible consumption and production
Openalex Percentile: Top 4%
Scientific Measurement and Uncertainty Evaluation
5.59
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Bias caused by a popular weighting scheme — Julian Henn · Journal of Applied Crystallography (2025) | TGRS Research Map | TGRS