期刊
JOURNAL OF APPLIED CRYSTALLOGRAPHY
卷 55, 期 -, 页码 1002-1010出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S1600576722005994
关键词
single-particle imaging; fluctuation X-ray scattering; holography; free-electron lasers; simulation
资金
- US Department of Energy Office of Science [17-SC-20-SC]
- National Nuclear Security Administration [17-SC-20-SC]
- US Department of Energy, Office of Science, Office of Basic Energy Sciences [DEAC02-76SF00515]
This article introduces Skopi, a simulation package that aids feasibility studies and advances the development of algorithms for noncrystalline experiments at XFEL facilities.
X-ray free-electron lasers (XFELs) have the ability to produce ultra-bright femtosecond X-ray pulses for coherent diffraction imaging of biomolecules. While the development of methods and algorithms for macromolecular crystallography is now mature, XFEL experiments involving aerosolized or solvated biomolecular samples offer new challenges in terms of both experimental design and data processing. Skopi is a simulation package that can generate single-hit diffraction images for reconstruction algorithms, multi-hit diffraction images of aggregated particles for training machine learning classifiers using labeled data, diffraction images of randomly distributed particles for fluctuation X-ray scattering algorithms, and diffraction images of reference and target particles for holographic reconstruction algorithms. Skopi is a resource to aid feasibility studies and advance the development of algorithms for noncrystalline experiments at XFEL facilities.
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