PowderLine：一款程序化粉末衍射分析应用程序
PowderLine: a programmatic powder diffraction analysis application
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中文总结 AI 辅助
PowderLine是一款Python应用，将粉末衍射全谱拟合精修封装为声明式配方，适配各类工作流程，解决大规模应用粉末衍射分析需自定义脚本的问题，支持程序化自动化分析。
中文摘要 AI 辅助
全谱拟合方法（如Rietveld精修）擅长从粉末衍射数据中提取详细的结构、化学和微结构信息。获得可靠结果既需要丰富的专业知识，也需要软件特定的知识，大规模应用这些方法通常依赖于为每个应用编写的自定义脚本。高通量实验和自主自驱动实验室越来越多地利用粉末衍射分析以程序化方式进行，并返回结构化的机器可读结果。在此，我们介绍PowderLine，一款Python应用程序，它将完整的精修封装为单个声明式配方，针对版本化模式验证该配方，并通过精修软件执行以返回结构化结果。该精修配方是Rietveld或单峰分析的全包含、机器可读和可写的描述，用户、脚本和智能体可以以相同方式指定和运行它。由于PowderLine的可组合性，它自然适用于交互式、脚本化和自主工作流程。
英文摘要
Whole-pattern fitting methods, such as Rietveld refinement, excel at extracting detailed structural, chemical, and microstructural information from powder diffraction data. Obtaining reliable results requires both considerable expertise and software-specific knowledge, and applying these methods at scale typically relies on custom scripts written for each application. High-throughput experiments and autonomous self-driving laboratories increasingly utilize powder diffraction analysis to proceed programmatically and to return structured, machine-readable results. Here, we introduce PowderLine, a Python application that encapsulates a complete refinement into a single declarative recipe, validates that recipe against a versioned schema, and executes it through refinement software to return structured results. The refinement recipe is an all-inclusive, machine-readable and -writable description of either Rietveld or single peak analysis that users, scripts, and automated agents can specify and run in the same way. As a result of PowderLine's composability, it naturally fits into interactive, scripted, and autonomous workflows alike.
