Journal Article

PUBDB-2022-01059

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Crystal diffraction prediction and partiality estimation using Gaussian basis functions

Brehm, W. (Corresponding author)CFEL*XFEL.EU*DESY* ; White, T.CFEL*XFEL.EU*DESY* ; Chapman, H. N. (Corresponding author)CFEL*XFEL.EU*DESY*

2023
Blackwell Oxford [u.a.]

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Please use a persistent id in citations: doi:10.1107/S2053273323000682  doi:10.3204/PUBDB-2022-01059

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.

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Contributing Institute(s):

1. CFEL-Coherent X-Ray Imaging (FS-CFEL-1)
2. FS-CFEL-1 Fachgruppe BMX (FS-CFEL-1-BMX)
3. beauftragt von UNI (UNI/CUI)
4. FS-Experiment Control (FS-EC)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. DFG project 390715994 - EXC 2056: CUI: Advanced Imaging of Matter (390715994) (390715994)
3. DFG project 194651731 - EXC 1074: Hamburger Zentrum für ultraschnelle Beobachtung (CUI): Struktur, Dynamik und Kontrolle von Materie auf atomarer Skala (194651731) (194651731)

Experiment(s):

1. Facility (machine) XFEL

Appears in the scientific report 2023

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; Nationallizenz ; PubMed Central ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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