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用于处理串行晶体学数据的一套程序

: a suite for processing serial crystallographic data.

作者信息

Brewster Aaron S, Paley Daniel W, Bhowmick Asmit, Mittan-Moreau David W, Young Iris D, Mendez Derek A, Tchoń Daniel M, Poon Billy K, Sauter Nicholas K

机构信息

Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.

Institute of Nanostructure and Solid State Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany.

出版信息

bioRxiv. 2025 May 4:2025.05.04.652045. doi: 10.1101/2025.05.04.652045.

Abstract

The suite of processing programs and tools allows fast, visual analysis of serial diffraction images from synchrotrons and XFELs. Built on and , is designed for real-time and post-experiment processing with a fully featured graphical user interface. Users can quickly identify hitrates, view diffraction patterns, analyze unit-cell isomorphism using clustering, and merge data using a metadata tagging approach that allows on-the-fly organization and visualization of processing results. This paper describes the fundamental algorithms and command-line programs used by , including the two main program , which performs spot-finding, indexing, geometric refinement, and integration, and , which performs scaling, post-refinement, and merging. A discussion of merging statistics is presented and newer features are described, including random sub-sampling for indexing multi-lattice hits and Δ filtering to remove outliers. Finally we show a complex, heterogeneous sample containing hexagonal and monoclinic isoforms in 6 and 2. The isoforms are separated by unit cell clustering, and for each isoform we resolve a (pseudo-)merohedral indexing ambiguity.

摘要

这套处理程序和工具可对来自同步加速器和X射线自由电子激光的系列衍射图像进行快速可视化分析。基于[具体内容1]和[具体内容2]构建,[程序名称]专为实时和实验后处理而设计,具有功能齐全的图形用户界面。用户可以快速识别命中率、查看衍射图案、使用聚类分析晶胞同构性,并使用元数据标记方法合并数据,该方法允许即时组织和可视化处理结果。本文描述了[程序名称]使用的基本算法和命令行程序,包括两个主要程序,即执行斑点查找、索引、几何精修和积分的[程序1名称],以及执行缩放、后精修和合并的[程序2名称]。文中给出了合并统计的讨论,并描述了一些新功能,包括用于索引多晶格命中的随机子采样和用于去除异常值的Δ[具体内容]滤波。最后,我们展示了一个复杂的异质样品,其中包含6个六方晶型和2个单斜晶型。通过晶胞聚类分离晶型,并且对于每种晶型,我们解决了一个(伪)merohedral索引歧义。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/06bb/12248109/63f6377d9180/nihpp-2025.05.04.652045v1-f0001.jpg

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