Bias caused by a popular weighting scheme.

IF 6.1 3区材料科学 Q1 Biochemistry, Genetics and Molecular Biology

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI:10.1107/S1600576724011889

Julian Henn

引用次数: 0

Abstract

It is reported how the popular SHELXL-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 U _equiv of 3.35% in a simulation.

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of Applied Crystallography 化学-晶体学

CiteScore

10.00

自引率

3.30%

发文量

178

审稿时长

4.7 months

期刊介绍： Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.