TY  - JOUR
AU  - Brehm, Wolfgang
AU  - White, Thomas
AU  - Chapman, Henry N.
TI  - Crystal diffraction prediction and partiality estimation using Gaussian basis functions
JO  - Acta crystallographica / A
VL  - 79
IS  - 2
SN  - 0108-7673
CY  - Oxford [u.a.]
PB  - Blackwell
M1  - PUBDB-2022-01059
SP  - 145 - 162
PY  - 2023
AB  - 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.
LB  - PUB:(DE-HGF)16
C6  - 36862040
UR  - <Go to ISI:>//WOS:000942386400002
DO  - DOI:10.1107/S2053273323000682
UR  - https://bib-pubdb1.desy.de/record/474903
ER  -