SpectraMatcher: A Python Program for Interactive Analysis and Peak Assignment of Vibronic Spectra

TL;DR

SpectraMatcher is an interactive, user-friendly Python application that facilitates the comparison, peak assignment, and analysis of experimental and theoretical vibronic spectra, streamlining spectral interpretation without coding.

Contribution

It introduces a cross-platform desktop tool with automated peak-matching and adjustable parameters, enhancing efficiency and reproducibility in vibronic spectral analysis.

Findings

Automates peak assignment based on intensity and proximity.

Supports visualization and adjustment of spectral parameters.

Handles large datasets efficiently.

Abstract

SpectraMatcher is a cross-platform desktop application for interactive comparison of experimental and computed vibronic spectra, designed to assist in the recognition and assignment of spectral patterns. It provides an intuitive graphical interface -- with no coding or scripting required -- for importing experimental spectra, visualizing them alongside the corresponding theoretical spectra constructed from Gaussian frequency calculations, and adjusting key parameters such as peak width, intensity scaling factors, and vibration-type-specific anharmonic corrections. SpectraMatcher features an automated peak-matching algorithm that assigns experimental and computed peaks based on their intensity ratio and proximity. Assignments and spectra can be exported in multiple formats for publication or for further analysis. The software remains responsive even for large datasets, and supports efficient and reproducible interpretation of vibronic spectra.