信号分离在衍射图像压缩和序列晶体学中的应用。

IF 6.1 3区材料科学 Q1 Biochemistry, Genetics and Molecular Biology

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI:10.1107/S1600576724011038

Jérôme Kieffer, Julien Orlans, Nicolas Coquelle, Samuel Debionne, Shibom Basu, Alejandro Homs, Gianluca Santoni, Daniele De Sanctis

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引用次数: 0

摘要

本文提出了一种高帧率（925 Hz）衍射图像的实时分析方法，并将其应用于ESRF的大分子序列晶体学。我们提出了一种新的信号分离算法，能够从单晶衍射信号中区分出非晶（或粉末衍射）成分。它依赖于在方位角空间中高效工作的能力，并在快速方位角集成库pyFAI中实现。在这种分离算法的基础上建立了两个应用程序：有损压缩算法和峰值选取算法。通过比较XDS和CrystFEL还原后的数据质量来评估两者的性能。

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Application of signal separation to diffraction image compression and serial crystallography.

We present here a methodology for real-time analysis of diffraction images acquired at a high frame rate (925 Hz) and its application to macromolecular serial crystallography at ESRF. We introduce a new signal-separation algorithm, able to distinguish the amorphous (or powder diffraction) component from the diffraction signal originating from single crystals. It relies on the ability to work efficiently in azimuthal space and is implemented in pyFAI, the fast azimuthal integration library. Two applications are built upon this separation algorithm: a lossy compression algorithm and a peak-picking algorithm. The performances of both are assessed by comparing data quality after reduction with XDS and CrystFEL.

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来源期刊

Journal of Applied Crystallography 化学-晶体学

CiteScore

10.00

自引率

3.30%

发文量

178

审稿时长

4.7 months

期刊介绍： Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.