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Extracting the pair distribution function from white‐beam X‐ray total scattering data
Author(s) -
Soper Alan K.,
Barney Emma R.
Publication year - 2011
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889811021455
Subject(s) - scattering , bremsstrahlung , physics , computational physics , attenuation , optics , pair distribution function , cross section (physics) , synchrotron radiation , truncation (statistics) , anomalous scattering , distribution function , scattering length , photon , mathematics , quantum mechanics , statistics
A general method is described for reducing white‐beam X‐ray total scattering raw data to the differential scattering cross section and pair distribution function. The method incorporates corrections for X‐ray fluorescence, Bremsstrahlung radiation, polarization, attenuation, multiple scattering and sample container scattering, and invokes the Krogh‐Moe and Norman method to put the data on an absolute scale. An accurate method to convert the differential scattering cross section to the pair distribution function is also described, and a rigorous and revised Lorch function is proposed for removing the effects of Fourier truncation oscillations. The method can be equally applied to synchrotron X‐ray data, where the data analysis can be simpler than at a laboratory source.