更多关于残值的内容。

IF 1.8 4区 材料科学
Acta Crystallographica Section A Pub Date : 2013-11-01 Epub Date: 2013-10-02 DOI:10.1107/S0108767313022514
Julian Henn, Andreas Schönleber
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引用次数: 8

摘要

通常的残差值由仅基于实验数据和模型参数数量的期望值补充。当满足最小二乘精化的所有基本假设,即没有系统误差和能够描述数据的充分模型时,这些理论R值可以作为基准值。这里提出的R值预测适用于模型参数以已知精度拟合数据的任何领域。对于晶体学应用,给出了基于F(2)的残余基准值。它们依赖于方差的第一阶矩和第二阶矩,强度和显著性分布,,,。理论R值的可能应用是,例如,作为数据质量度量或检测实验数据与模型预测数据之间的系统偏差,尽管理论R值不能识别这些系统偏差的来源。由于加权方案的应用,R值的变化是量化的理论R值。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
More about residual values.

The usual residual values are complemented by expectation values based solely on the experimental data and the number of model parameters. These theoretical R values serve as benchmark values when all of the basic assumptions for a least-squares refinement, i.e. no systematic errors and a fully adequate model capable of describing the data, are fulfilled. The prediction of R values as presented here is applicable to any field where model parameters are fitted to data with known precision. For crystallographic applications, F(2)-based residual benchmark values are given. They depend on the first and second moments of variance, intensity and significance distributions, <σ(2)>, , . Possible applications of the theoretical R values are, for example, as a data-quality measure or the detection of systematic deviations between experimental data and model predicted data, although the theoretical R values cannot identify the origin of these systematic deviations. The change in R values due to application of a weighting scheme is quantified with the theoretical R values.

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来源期刊
自引率
11.10%
发文量
0
审稿时长
3 months
期刊介绍: Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.
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