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001     474903
005     20250715173332.0
024 7 _ |a 10.1107/S2053273323000682
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024 7 _ |a 0108-7673
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024 7 _ |a 0567-7394
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100 1 _ |a Brehm, Wolfgang
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245 _ _ |a Crystal diffraction prediction and partiality estimation using Gaussian basis functions
260 _ _ |a Oxford [u.a.]
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520 _ _ |a The recent diversification in macromolecular crystallographic experiments to pink beams, convergent electron diffraction and serial crystallography has shown the limitations of using the Laue equations for diffraction prediction. This publication aims to give a straightforward way of calculating approximate crystal diffraction patterns given varying distributions of the incoming beam, crystal shapes and other potentially hidden parameters. This approach models each pixel of a diffraction pattern and improves data processing of integrated peak intensities by enabling the correction of partially recorded reflections.The fundamental idea is to express the distributions as weighted sums of Gaussian functions.
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536 _ _ |a DFG project 390715994 - EXC 2056: CUI: Advanced Imaging of Matter (390715994)
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700 1 _ |a White, Thomas
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700 1 _ |a Chapman, Henry N.
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773 _ _ |a 10.1107/S2053273323000682
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