Julian Henn发表的关于“晶体衍射和拟合数据的度量:对现有数据的回顾和对新数据的需求”的声明

IF 2 2区 化学 Q2 CRYSTALLOGRAPHY
L. Krause, Benedikt Niepoetter, C. Schürmann, D. Stalke, R. Herbst‐Irmer
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引用次数: 0

摘要

Julian Henn (JH)在他之前的评论“晶体衍射和拟合数据的度量:对现有度量的回顾和对新度量的需求”中呼吁需要解决σ (Io)s的问题。为了证实这一需要,他在第6章主要引用了我们最近发表的两个例子。为了避免电荷密度模型的过度拟合,他并没有把它们作为基准研究,而是作为失败的案例研究[参考文献18]。显然,我们同意JH关于σ (Io)s存在问题的观点。尽管我们很欣赏他改进x射线结构分析的总体目标,但我们觉得有必要对一些指责做出回应。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Statement issued on ‘metrics for crystallographic diffraction- and fit-data: a review of existing ones and the need for new ones’ from Julian Henn
In his preceding review ‘Metrics for crystallographic diffractionand fit-data: a review of existing ones and the need for new ones’ Julian Henn (JH) calls for the need to address problems with σ (Io)s. To corroborate this need he refers in chapter 6 mainly back to two of our examples published recently. He presents them not as the intended bench-mark investigation to avoid overfitting in charge density models but as failed case studies [ref 18 in JH’s review]. Clearly we agree with JH that there are problems with σ (Io)s. As much as we appreciate his overarching aim to improve X-ray structure analyses, we nevertheless feel the need to respond to some of the accuses.
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来源期刊
Crystallography Reviews
Crystallography Reviews CRYSTALLOGRAPHY-
CiteScore
3.70
自引率
0.00%
发文量
16
审稿时长
>12 weeks
期刊介绍: Crystallography Reviews publishes English language reviews on topics in crystallography and crystal growth, covering all theoretical and applied aspects of biological, chemical, industrial, mineralogical and physical crystallography. The intended readership is the crystallographic community at large, as well as scientists working in related fields of interest. It is hoped that the articles will be accessible to all these, and not just specialists in each topic. Full reviews are typically 20 to 80 journal pages long with hundreds of references and the journal also welcomes shorter topical, book, historical, evaluation, biographical, data and key issues reviews.
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