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On the significance of Bragg reflections by Mads Ry Vogel Jørgensen; Helle Svendsen; Mette Stokkebro Schmøkel; Jacob Overgaard; Bo Brummerstedt Iversen is a Materials Science article available to read on EtoBox.

What is On the significance of Bragg reflections about?

examined the significance of Bragg diffraction data through the descriptor W = hI 1/2 i/h(I )i. In the Poisson limit for the intensity errors W equals unity, but any kind of data processing (background subtraction, integration, scaling, absorption correction, Lorentz and polarization correction etc.) introduces additional error as well as remaining systematic errors and thus the significance of processed Bragg diffraction data is expected to be below the Poisson limit (W Bragg < 1). Curiously, it was observed by Henn & Meindl for several data sets that W Bragg had values larger than one. In the present study this is shown to be an artefact due to the neglect of a data scale factor applied to the standard uncertainties, and corrected values of W Bragg applied to Bragg data on an absolute scale are presented, which are all smaller than unity. Furthermore, the error estimation models employed by two commonly used data-processing programs {SADABS (Bruker AXS Inc., Madison, Wisconsin, USA) and SORTAV [Blessing (1997). J. Appl. Cryst. 30, 421-426]} are examined. It is shown that the empirical error model in SADABS very significantly lowers the significance of the Bragg data and it also r

Who reads On the significance of Bragg reflections?

Author

Mads Ry Vogel Jørgensen; Helle Svendsen; Mette Stokkebro Schmøkel; Jacob Overgaard; Bo Brummerstedt Iversen

Publisher

International Union of Crystallography; International Union of Crystallography (IUCr) (ISSN 0108-7673)

Published

2012

Language

EN

Field

Materials Science (Physical Sciences)