Introducing SpectraFit: An Open-Source Tool for Interactive Spectral Analysis.

Area of Science:

• Chemistry
• Spectroscopy
• Computational Chemistry

Background:

• Peak fitting is essential for quantitative analysis of chemical composition and electronic structure from spectra.
• Current methods can be inefficient, hindering reproducibility and data sharing.

Purpose of the Study:

• To introduce SpectraFit, an open-source software tool designed to streamline spectral peak fitting.
• To enhance data accuracy, transparency, and reproducibility through an integrated output file-locking system.

Main Methods:

• Developed SpectraFit as a command-line interface (CLI) and Jupyter Notebook tool for Linux, Windows, and MacOS.
• Implemented an output file-locking system to consolidate input data, results, and fitting models.
• Demonstrated application using X-ray absorption spectra (XAS) of iron-sulfur dimers, fitting multiple datasets simultaneously.

Main Results:

• SpectraFit offers a user-friendly interface for efficient spectral data fitting.
• The file-locking system ensures data integrity and promotes transparency.
• The tool functions as both a black box and white box solution for advanced data manipulation.

Conclusions:

• SpectraFit significantly streamlines the spectral peak fitting process.
• Provides a standardized platform for sharing fitting models, improving transparency and reproducibility in spectroscopy.
• Encourages collaboration and innovation in chemical analysis.