Using the t-distribution to improve the absolute structure assignment with likelihood calculations
RWW Hooft, LH Straver, AL Spek - Journal of applied …, 2010 - journals.iucr.org
RWW Hooft, LH Straver, AL Spek
Journal of applied crystallography, 2010•journals.iucr.orgThe previously described method for absolute structure determination [Hooft, Straver & Spek
(2008). J. Appl. Cryst. 41, 96–103] assumes a Gaussian error distribution. The method is
now extended to make it robust against poor data with large systematic errors with the
introduction of the Student t-distribution. It is shown that this modification makes very little
difference for good data but dramatically improves results for data with a non-Gaussian error
distribution.
(2008). J. Appl. Cryst. 41, 96–103] assumes a Gaussian error distribution. The method is
now extended to make it robust against poor data with large systematic errors with the
introduction of the Student t-distribution. It is shown that this modification makes very little
difference for good data but dramatically improves results for data with a non-Gaussian error
distribution.
The previously described method for absolute structure determination [Hooft, Straver & Spek (2008). J. Appl. Cryst. 41, 96–103] assumes a Gaussian error distribution. The method is now extended to make it robust against poor data with large systematic errors with the introduction of the Student t-distribution. It is shown that this modification makes very little difference for good data but dramatically improves results for data with a non-Gaussian error distribution.
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