Determination of standard uncertainties in fits to pair distribution functions

Acta Crystallographica. Section A, Foundations of Crystallography
Brian H Toby, Simon J L Billinge

Abstract

Methods are developed to establish the limits of statistical uncertainty for values computed from a pair distribution function (PDF) or models fit to a PDF. This is done by computation of a variance-covariance matrix for the PDF from the uncertainties in the diffraction intensities. The application of this variance-covariance matrix also offers optimal weighting for least-squares refinement.

Citations

Jul 2, 2015·Acta Crystallographica. Section A, Foundations and Advances·L GranlundP M Duxbury
Oct 22, 2013·Journal of Physics. Condensed Matter : an Institute of Physics Journal·A HenaoL C Pardo
Apr 15, 2014·Physical Review Letters·Chenyang ShiSimon J L Billinge
Sep 17, 2013·Physical Review Letters·A M Milinda AbeykoonSimon J L Billinge

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