Determination of standard uncertainties in fits to pair distribution functions.
نویسندگان
چکیده
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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عنوان ژورنال:
- Acta crystallographica. Section A, Foundations of crystallography
دوره 60 Pt 4 شماره
صفحات -
تاریخ انتشار 2004