Raman spectroscopy is a nondestructive and label-free chemical analysis technique, which plays a key role in the analysis and discovery cycle of various branches of science. Nonetheless, progress in Raman spectroscopic analysis is still impeded by the lack of software, methodological and data standardization, and the ensuing fragmentation and lack of reproducibility of analysis workflows thereof. To address these issues, we introduce RamanSPy, an open-source Python package for Raman spectroscopic research and analysis. RamanSPy provides a comprehensive library of tools for spectroscopic analysis that supports day-to-day tasks, integrative analyses, the development of methods and protocols, and the integration of advanced data analytics. RamanSPy is modular and open source, not tied to a particular technology or data format, and can be readily interfaced with the burgeoning ecosystem for data science, statistical analysis, and machine learning in Python. RamanSPy is hosted at https://github.com/barahona-research-group/RamanSPy, supplemented with extended online documentation, available at https://ramanspy.readthedocs.io, that includes tutorials, example applications, and details about the real-world research applications presented in this paper.

中文翻译：

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RamanSPy：用于综合拉曼光谱数据分析的开源 Python 包


拉曼光谱是一种无损、无标记的化学分析技术，在各个科学分支的分析和发现周期中发挥着关键作用。尽管如此，拉曼光谱分析的进展仍然因缺乏软件、方法和数据标准化以及随之而来的分析工作流程的碎片化和缺乏可重复性而受到阻碍。为了解决这些问题，我们引入了 RamanSPy，一个用于拉曼光谱研究和分析的开源 Python 包。 RamanSPy 提供了一个全面的光谱分析工具库，支持日常任务、综合分析、方法和协议的开发以及高级数据分析的集成。 RamanSPy 是模块化和开源的，不依赖于特定的技术或数据格式，并且可以轻松地与 Python 中数据科学、统计分析和机器学习的新兴生态系统连接。 RamanSPy 托管在 https://github.com/barahona-research-group/RamanSPy，并补充有扩展的在线文档（可在 https://ramanspy.readthedocs.io 获取），其中包括教程、示例应用程序以及有关实际应用的详细信息-本文介绍了世界研究应用。