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PDFgetN : a user‐friendly program to extract the total scattering structure factor and the pair distribution function from neutron powder diffraction data
Author(s) -
Peterson P. F.,
Gutmann M.,
Proffen Th.,
Billinge S. J. L.
Publication year - 2000
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/s0021889800007123
Subject(s) - neutron diffraction , pair distribution function , structure factor , distribution (mathematics) , neutron , neutron scattering , distribution function , scattering , function (biology) , diffraction , powder diffraction , crystallography , biological small angle scattering , physics , materials science , small angle neutron scattering , nuclear physics , chemistry , optics , mathematics , mathematical analysis , thermodynamics , quantum mechanics , biology , evolutionary biology
The total scattering structure factor, S(Q), and the atomic pairdistribution function (PDF) are usually obtained from powder diffraction data employing either neutrons or X-rays (Billinge & Thorpe, 1998). Many steps have to be performed to convert the measured diffraction data to S(Q) data, which are Fourier transformed to obtain the real-space PDF (Billinge & Thorpe, 1998). A weakness of current analysis programs is that the parameters used to obtain a particular S(Q) are not saved automatically, making it dif®cult to reproduce a particular S(Q) from raw data. Also, many existing neutron PDF data analysis programs do not propagate random errors. This is becoming more important as S(Q) and PDF data are increasingly being modeled using regression.