Pydidas: a tool for automated X-ray diffraction data analysis.

IF 2.8 3区材料科学 Q1 Biochemistry, Genetics and Molecular Biology

Journal of Applied Crystallography Pub Date : 2025-06-16 eCollection Date: 2025-08-01 DOI:10.1107/S160057672500398X

Malte Storm, Peter Staron, Christina Krywka

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引用次数: 0

Abstract

The processing and analysis of X-ray diffraction (XRD) data at synchrotrons is often left to the user groups, which limits the user base to groups with a background in analyzing XRD data. Pydidas is a new Python package for processing XRD data. It provides an easy and intuitive interface and versatile processing options with the aim of being accessible to non-experts in XRD analysis. A graphical user interface (GUI) allows users to perform the full pipeline of data browsing, experiment calibration, workflow setup, processing and visualization in a single tool. In addition, pydidas' logic is decoupled from the GUI and it can be fully used from within scripts or embedded into other processing pipelines. The pydidas processing pipeline is assembled from individual plugins which perform specific processing steps. This modular design allows for very versatile pipelines covering a wide range of applications. To improve the usability even further, custom plugins can be integrated in the pydidas workflow to allow specialized processing steps.

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自动x射线衍射数据分析工具。

同步加速器x射线衍射（XRD）数据的处理和分析通常留给用户群体，这将用户群体限制在具有分析XRD数据背景的群体中。Pydidas是一个新的用于处理XRD数据的Python包。它提供了一个简单直观的界面和多功能的处理选项，目的是在XRD分析的非专家访问。图形用户界面（GUI）允许用户在单个工具中执行数据浏览，实验校准，工作流程设置，处理和可视化的完整管道。此外，pydidas的逻辑与GUI解耦，可以在脚本中完全使用，也可以嵌入到其他处理管道中。pydidas处理管道由执行特定处理步骤的单个插件组装而成。这种模块化设计允许非常通用的管道覆盖广泛的应用。为了进一步提高可用性，可以将自定义插件集成到pydidas工作流中，以允许专门的处理步骤。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.