Statistical analysis of structure-factor residuals

Vacca, Alessandro; Kennard, C. H. L.

doi:10.1107/s0567740877010802

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2012

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“…Third, it is now well established that F tests in general rely strongly on the normality of the residual distributions whose variances are being compared (Box, 1953, and references therein). It has been known for some time that this assumption, and the assumption that the means of the residuals should be zero, are often untrue in practice (Vacca & Kennard, 1977).…”

Section: Introductionmentioning

confidence: 99%

Bayesian analysis of the evidence for minor components in crystallographic models: an alternative to the Hamilton {\cal R} test

Phillips¹,

Cole²

2012

Acta Cryst Sect A

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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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Section: Introductionmentioning

confidence: 99%