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Determination of standard uncertainties in fits to pair distribution functions
Brian H Toby1, Simon J L Billinge
1NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD 20899-8562, USA. brian.toby@nist.gov
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.
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