What question did this study set out to answer?

To develop and describe CHOOCH, a computational tool designed to extract experimental anomalous-scattering factors near absorption edges from X-ray fluorescence spectra.

February 1, 2001Journal of Applied Crystallography

CHOOCH: a program for deriving anomalous-scattering factors from X-ray fluorescence spectra

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Authors

GEGwyndaf EvansDiamond Light Source RPRobert F. PettiferUniversity of Warwick

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Implication

Methodological study demonstrates derivation of anomalous-scattering factors from fluorescence spectra in crystallographic experiments, aiding optimal wavelength selection.

Key Points

To develop and describe CHOOCH, a computational tool designed to extract experimental anomalous-scattering factors near absorption edges from X-ray fluorescence spectra.
Scaled experimental X-ray fluorescence spectra using theoretical values of the imaginary anomalous-scattering component (f'') away from the absorption edge.
Computed the real component of anomalous scattering (f') across the absorption edge using the Kramers–Kronig mathematical relationship.
Derived empirical values for f' and f'' near absorption edges where theoretical tabular data are inadequate.
Generated starting values of f' and f'' to guide experimental wavelength selection and support downstream heavy-atom refinement in macromolecular crystallographic phasing.

Cite This Study

Evans et al. (2001) studied this question.

synapsesocial.com/papers/6a1c7f3a66d062ff2dc3e252 https://doi.org/10.1107/s0021889800014655

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Implication

Methodological study demonstrates derivation of anomalous-scattering factors from fluorescence spectra in crystallographic experiments, aiding optimal wavelength selection.

CHOOCH: a program for deriving anomalous-scattering factors from X-ray fluorescence spectra

Discussion

Member takes

Implication

Key Points

Cite This Study

CHOOCH: a program for deriving anomalous-scattering factors from X-ray fluorescence spectra

Discussion

Member takes

Implication

Key Points

Cite This Study

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