Skopi : a simulation package for diffractive imaging of noncrystalline biomolecules

作者：Ariana Peck, Hsing-Yin Chang, Antoine Dujardin, Deeban Ramalingam, Monarin Uervirojnangkoorn, Zhaoyou Wang, Adrian P. Mancuso⋈, Frédéric Poitevin, Chun Hong Yoon · 发表于：Journal of Applied Crystallography · 年份：2022 · DOI：10.1107/s1600576722005994 · 被引用次数：6 · 研究领域：Advanced X-ray Imaging Techniques、Advanced Electron Microscopy Techniques and Applications、Enzyme Structure and Function

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.