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用于里特韦尔德分析自动化的Python脚本接口。

: a Python scripting interface to for automation of Rietveld analysis.

作者信息

Savage Daniel J, Lutterotti Luca, Biwer Christopher M, McKerns Michael, Bolme Cynthia, Knezevic Marko, Vogel Sven C

机构信息

Los Alamos National Laboratory, Los Alamos, NM 87545, USA.

Department of Materials Engineering and Industrial Technologies, University of Trento, Trento 38123, Italy.

出版信息

J Appl Crystallogr. 2023 Jul 20;56(Pt 4):1277-1286. doi: 10.1107/S1600576723005472. eCollection 2023 Aug 1.

Abstract

Modern diffraction experiments ( parametric studies) present scientists with many diffraction patterns to analyze. Interactive analyses via graphical user interfaces tend to slow down obtaining quantitative results such as lattice parameters and phase fractions. Furthermore, Rietveld refinement strategies ( the parameter turn-on-off sequences) tend to be instrument specific or even specific to a given dataset, such that selection of strategies can become a bottleneck for efficient data analysis. Managing multi-histogram datasets such as from multi-bank neutron diffractometers or caked 2D synchrotron data presents additional challenges due to the large number of histogram-specific parameters. To overcome these challenges in the Rietveld software (), the () is developed along with an updated text batch interface for . The open-source software is computer-platform independent and is packaged as a Python library that interfaces with . Using , model selection ( various texture or peak-broadening models), Rietveld parameter manipulation and distributed parallel batch computing can be performed through a high-level Python interface. A high-level interface enables analysis workflows to be easily programmed, shared and applied to large datasets, and external tools to be integrated with . Through modification to the batch interface, plot and data exports have been improved. The resulting hierarchical folders from Rietveld refinements with are compatible with , a tool for visualizing and inspecting the results of multi-parameter analyses of large quantities of diffraction data. In this manuscript, the combined Python scripting and visualization capability of is demonstrated with a quantitative texture and phase analysis of data collected at the HIPPO neutron diffractometer.

摘要

现代衍射实验(参数研究)为科学家提供了许多衍射图样以供分析。通过图形用户界面进行交互式分析往往会减慢获取诸如晶格参数和相分数等定量结果的速度。此外,Rietveld精修策略(参数开启-关闭序列)往往针对特定仪器,甚至针对给定数据集,以至于策略的选择可能成为高效数据分析的瓶颈。管理多直方图数据集,如来自多组中子衍射仪的数据或堆积的二维同步加速器数据,由于大量特定于直方图的参数而带来了额外的挑战。为了克服Rietveld软件中的这些挑战,开发了()以及用于()的更新文本批处理界面。开源软件()与计算机平台无关,并作为与()接口的Python库进行打包。使用(),可以通过高级Python接口执行模型选择(各种织构或峰展宽模型)、Rietveld参数操作和分布式并行批处理计算。高级接口使分析工作流程能够轻松编程、共享并应用于大型数据集,还能将外部工具与()集成。通过对()批处理界面的修改,绘图和数据导出得到了改进。使用()进行Rietveld精修生成的分层文件夹与()兼容,()是一种用于可视化和检查大量衍射数据多参数分析结果的工具。在本手稿中,通过对在HIPPO中子衍射仪上收集的数据进行定量织构和相分析,展示了()的Python脚本编写和可视化组合功能。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d78b/10405590/9bb1830236d6/j-56-01277-fig1.jpg

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