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CHOOCH: a program for deriving anomalous-scattering factors from X-ray fluorescence spectra
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UNSPECIFIED (2001) CHOOCH: a program for deriving anomalous-scattering factors from X-ray fluorescence spectra. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 34 (Part 1). pp. 82-86.
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Abstract
A Fortran program CHOOCH, which derives experimental values of the anomalous-scattering factors f " and f' from X-ray fluorescence spectra, is described. The program assumes knowledge of theoretical values for the imaginary term, f ", of the anomalous-scattering factor away from the absorption edge to scale the experimental fluorescence spectrum and thus derive values of f " near the absorption edge, where tabular data are inappropriate. The Kramers-Kronig relation is used to calculate the real part, f', of the anomalous-scattering factor. The program aids the decision-making process in macromolecular crystallographic experiments where optimal wavelength selection is required. Magnitudes of f' and f " at selected wavelengths can later be used as starting values for heavy-atom refinement with crystallographic phasing programs.
Item Type: | Journal Item | ||||
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Subjects: | Q Science > QD Chemistry | ||||
Journal or Publication Title: | JOURNAL OF APPLIED CRYSTALLOGRAPHY | ||||
Publisher: | MUNKSGAARD INT PUBL LTD | ||||
ISSN: | 0021-8898 | ||||
Official Date: | February 2001 | ||||
Dates: |
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Volume: | 34 | ||||
Number: | Part 1 | ||||
Number of Pages: | 5 | ||||
Page Range: | pp. 82-86 | ||||
Publication Status: | Published |
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