SPRING是一种有效、可靠的单粒子相干衍射成像图像重建框架

IF 11.9 1区 材料科学 Q1 CHEMISTRY, PHYSICAL
Alessandro Colombo, Mario Sauppe, Andre Al Haddad, Kartik Ayyer, Morsal Babayan, Rebecca Boll, Ritika Dagar, Simon Dold, Thomas Fennel, Linos Hecht, Gregor Knopp, Katharina Kolatzki, Bruno Langbehn, Filipe R. N. C. Maia, Abhishek Mall, Parichita Mazumder, Tommaso Mazza, Yevheniy Ovcharenko, Ihsan Caner Polat, Dirk Raiser, Julian C. Schäfer-Zimmermann, Kirsten Schnorr, Marie Louise Schubert, Arezu Sehati, Jonas A. Sellberg, Björn Senfftleben, Zhou Shen, Zhibin Sun, Pamela H. W. Svensson, Paul Tümmler, Sergey Usenko, Carl Frederic Ussling, Onni Veteläinen, Simon Wächter, Noelle Walsh, Alex V. Weitnauer, Tong You, Maha Zuod, Michael Meyer, Christoph Bostedt, Davide E. Galli, Minna Patanen, Daniela Rupp
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引用次数: 0

摘要

相干衍射成像(CDI)是一种通过记录散射光对孤立结构进行成像的实验技术。通过傅里叶变换可以从散射场中恢复样品密度。然而,场的相位在测量过程中丢失,必须通过算法检索。本文提出了针对x射线自由电子激光(XFEL)单次单粒子衍射数据量身定制的分析框架SPRING,该框架实现了Memetic相位检索方法,以减轻传统算法的缺点。我们对在瑞士自由电子实验室和欧洲自由电子实验室的两个实验活动中获得的数据进行了基准测试。结果表明,该算法对输入参数的行为具有前所未有的稳定性和弹性,并且能够在常规方法难以处理的情况下识别解。SPRING的用户友好实现作为开源软件发布,旨在成为XFEL和同步加速器设施的CDI社区的参考工具。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

SPRING, an effective and reliable framework for image reconstruction in single-particle Coherent Diffraction Imaging

SPRING, an effective and reliable framework for image reconstruction in single-particle Coherent Diffraction Imaging

Coherent Diffraction Imaging (CDI) is an experimental technique to image isolated structures by recording the scattered light. The sample density can be recovered from the scattered field through a Fourier Transform operation. However, the phase of the field is lost during the measurement and has to be algorithmically retrieved. Here we present SPRING, an analysis framework tailored to X-ray Free Electron Laser (XFEL) single-shot single-particle diffraction data that implements the Memetic Phase Retrieval method to mitigate the shortcomings of conventional algorithms. We benchmark the approach on data acquired in two experimental campaigns at SwissFEL and European XFEL. Results reveal unprecedented stability and resilience of the algorithm’s behavior on the input parameters, and the capability of identifying the solution in conditions hardly treatable with conventional methods. A user-friendly implementation of SPRING is released as open-source software, aiming at being a reference tool for the CDI community at XFEL and synchrotron facilities.

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来源期刊
npj Computational Materials
npj Computational Materials Mathematics-Modeling and Simulation
CiteScore
15.30
自引率
5.20%
发文量
229
审稿时长
6 weeks
期刊介绍: npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings. Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.
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