RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis

TL;DR

RamanSPy is an open-source Python package designed to standardize and streamline Raman spectroscopy data analysis, facilitating reproducibility, integration, and development of new algorithms in the field.

Contribution

It introduces a comprehensive, modular, and technology-agnostic Python toolkit for Raman spectroscopy analysis, addressing current fragmentation and reproducibility issues.

Findings

Provides ready-to-use analysis tools

Enhances reproducibility and standardization

Facilitates integration with data science ecosystem

Abstract

Raman spectroscopy is a non-destructive 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 standardisation, 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 ready-to-use tools for spectroscopic analysis, which streamlines day-to-day tasks, integrative analyses, as well as novel research and algorithmic development. 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.