贝叶斯分析的证据为微小成分的晶体模型:替代汉密尔顿R检验。

IF 1.8 4区材料科学

Acta Crystallographica Section A Pub Date : 2012-05-01 Epub Date: 2012-04-05 DOI:10.1107/S0108767312010094

Anthony E Phillips, Jacqueline M Cole

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引用次数: 3

摘要

提出了一种基于贝叶斯统计的单晶结构精化中少数种群存在的简单检验方法。通过对钌-二氧化硫基配合物单晶的光晶体学实验分析，说明了该方法的可行性。在光照射后收集的数据集中，将不同亚稳态总体的常规细化值降至4%以下，在统计上具有显著意义。结果还证实，在黑暗中收集的数据中不存在光诱导状态。

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Bayesian analysis of the evidence for minor components in crystallographic models: an alternative to the Hamilton R test.

A simple test based on Bayesian statistics for the presence of minority populations in single-crystal structure refinement is presented. The test is illustrated by analysis of photocrystallographic experiments on single crystals of ruthenium-sulfur-dioxide-based complexes. In data sets collected after irradiation with light, conventional refinements of the populations of different metastable states to values below 4% are shown to be statistically significant. The results also confirm that the photo-induced states are absent from data collected in the dark.

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来源期刊

Acta Crystallographica Section A 化学-晶体学

自引率

11.10%

发文量

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.