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