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Determination of standard uncertainties in fits to pair distribution functions

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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.

Keywords: pair distribution function; radial distribution function; real-space structure determination; standard uncertainty; variance–covariance matrix

Document Type: Research Article

DOI: http://dx.doi.org/10.1107/S0108767304011754

Publication date: July 1, 2004

bsc/aya/2004/00000060/00000004/art00005
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