{"title":"Bias caused by a popular weighting scheme.","authors":"Julian Henn","doi":"10.1107/S1600576724011889","DOIUrl":null,"url":null,"abstract":"<p><p>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.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"283-289"},"PeriodicalIF":2.8000,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798521/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Applied Crystallography","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1107/S1600576724011889","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"Biochemistry, Genetics and Molecular Biology","Score":null,"Total":0}
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 Uequiv of 3.35% in a simulation.
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.
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