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@ARTICLE{Brehm:474903,
author = {Brehm, Wolfgang and White, Thomas and Chapman, Henry N.},
title = {{C}rystal diffraction prediction and partiality estimation
using {G}aussian basis functions},
journal = {Acta crystallographica / A},
volume = {79},
number = {2},
issn = {0108-7673},
address = {Oxford [u.a.]},
publisher = {Blackwell},
reportid = {PUBDB-2022-01059},
pages = {145 - 162},
year = {2023},
abstract = {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.},
cin = {FS-CFEL-1 / FS-CFEL-1-BMX / UNI/CUI / FS-EC},
ddc = {530},
cid = {I:(DE-H253)FS-CFEL-1-20120731 /
I:(DE-H253)FS-CFEL-1-BMX-20210408 /
$I:(DE-H253)UNI_CUI-20121230$ / I:(DE-H253)FS-EC-20120731},
pnm = {631 - Matter – Dynamics, Mechanisms and Control
(POF4-631) / DFG project 390715994 - EXC 2056: CUI: Advanced
Imaging of Matter (390715994) / DFG project 194651731 - EXC
1074: Hamburger Zentrum für ultraschnelle Beobachtung
(CUI): Struktur, Dynamik und Kontrolle von Materie auf
atomarer Skala (194651731)},
pid = {G:(DE-HGF)POF4-631 / G:(GEPRIS)390715994 /
G:(GEPRIS)194651731},
experiment = {EXP:(DE-H253)XFEL(machine)-20150101},
typ = {PUB:(DE-HGF)16},
pubmed = {36862040},
UT = {WOS:000942386400002},
doi = {10.1107/S2053273323000682},
url = {https://bib-pubdb1.desy.de/record/474903},
}