解决单发单粒子相干衍射成像中相位问题的有效可靠方法

Alessandro Colombo, Mario Sauppe, Andre Al Haddad, Kartik Ayyer, Morsal Babayan, Ritika Dagar, Linos Hecht, Gregor Knopp, Katharina Kolatzki, Filipe Maia, Abhishek Mall, Parichita Mazumder, Kirsten Schnorr, Arezu Sehati, Jonas A. Sellberg, Zhibin Sun, Pamela Svensson, Paul Tümmler, Carl Frederic Ussling, Onni Veteläinen, Noelle Walsh, Tong You, Shen Zhou, Christoph Bostedt, Minna Patanen, Daniela Rupp
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摘要

相干衍射成像(CDI)是一种通过记录样品散射光来获得孤立结构图像的实验技术。得益于 X 射线自由电子激光器提供的极亮、极短的相干光脉冲,CDI 使研究气相中的纳米结构成为可能,并以前所未有的分辨率获得其超高速动态的时间分辨快照。原则上,可以通过简单的傅立叶变换操作从散射光场中恢复样品密度。然而,记录的只是光场的振幅,而相位会在测量过程中丢失,因此必须通过合适的、成熟的相位检索算法进行检索。我们提出了记忆相位检索(MPR)方法,这是一种解决相位检索问题的改进方法,它结合使用了现有的相位检索算法和进化算法,以减轻传统方法的缺点。我们在瑞士射电场和欧洲 XFEL 的两次实验活动中获得的实验数据对该方法进行了基准测试。对分离纳米结构的成像结果表明,该算法的行为对输入参数具有相当大的稳定性,而且能够在具有挑战性的条件下确定解决方案。MPR 方法的用户友好型实施方案已作为开源软件发布,旨在成为 FEL 成像界的参考工具。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
An effective and reliable approach to the phase problem in single-shot single-particle Coherent Diffraction Imaging
Coherent Diffraction Imaging (CDI) is an experimental technique to get images of isolated structures by recording the light scattered off the sample. Thanks to the extremely bright and short coherent light pulses provided by X-ray Free Electron Lasers, CDI makes it possible to study nanostructures in the gas phase and get time-resolved snapshots of their ultrafast dynamics with unprecedented resolution. In principle, the sample density can be recovered from the scattered light field through a straightforward Fourier Transform operation. However, only the amplitude of the field is recorded, while the phase is lost during the measurement process and has to be retrieved by means of suitable, well-established, phase retrieval algorithms. We present the Memetic Phase Retrieval (MPR) method, an improved approach to the phase retrieval problem, which makes use of a combination of existing phase retrieval algorithms and evolutionary algorithms to mitigate the shortcomings of conventional approaches. We benchmark the method on experimental data acquired in two experimental campaigns at SwissFEL and European XFEL. Imaging results on isolated nanostructures reveal considerable stability of the algorithm's behavior on the input parameters, as well as the capability of identifying the solution in challenging conditions. A user-friendly implementation of the MPR method is released as open-source software, aiming at being a reference tool for the FEL imaging community.
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