About SpectraMatcher
SpectraMatcher: Interactive analysis of vibronic spectra
SpectraMatcher is a graphical cross-platform desktop tool for analyzing and matching computed and experimental vibronic spectra. Designed for chemists working with Gaussian output files, it streamlines Franck–Condon/Herzberg–Teller spectral analysis through intuitive visualization, real-time spectrum adjustment, and interactive peak assignment.
It supports automatic import of frequency and vibronic calculations for multiple excited states, overlaying and editing spectra directly on the plot, and exporting publication-ready tables and figures — no coding required.
The software is available open source under the MIT license and actively maintained at github.com/giogina/SpectraMatcher, where you’ll find the latest releases, example files, and installation instructions.
Check out the features below, or jump right to the Quick Start Guide.
Features
SpectraMatcher scans all added files — including entire folders — to automatically detect and classify Gaussian 16 frequency and (Franck-Condon / Herzberg-Teller) vibronic computations, as well as experimental spectra. Icons indicate job type and status (complete, error, negative frequencies), while additional data (molecular formula, method, , etc.) is extracted on the fly.
All matching files can be conveniently imported with a single click on the Auto Import button.
Experimental spectra in .txt, .csv, Excel, or OpenOffice format are recognized automatically — even without column headers. SpectraMatcher recognizes column roles based on trends and values; manual correction is a right-click away.
It also distinguishes excitation vs. emission based on filename keywords, so you can batch-import with minimal prep.
The experimental and computed vibronic spectra are displayed in highly interactive plots; both for the fluorescence and the excitation spectra. No need to hunt for controls — just grab and drag. Move entire spectra, shift peaks, adjust peak half-widths, or reposition labels by interacting directly with the plot.
Computed spectra often overestimate vibrational frequencies due to the harmonic approximation. SpectraMatcher lets you correct this using anharmonic correction frequency scaling factors — not just globally, but per vibrational mode type: X–H stretches, out-of-plane bends, and other modes can each have their own correction factor.
Vibrational modes are auto-classified based on their displacement vectors, and sticks in the spectrum are color-coded by type (e.g. red = X–H stretch). Adjust the sliders, and watch matching peaks snap into place:
This lets you apply physically meaningful corrections with high precision — and without overfitting.
Visualize what vibrational mode is responsible for a peak by clicking its label to animate the molecular motion:
Overlay spectra from multiple excited states into a single composite — perfect when experimental peaks arise from overlapping transitions. Click spectra or use checkboxes to include/exclude components in real time.
Display the result as a single curve, stacked colored components, or shaded areas. A powerful tool when one state isn't enough.
After matching peaks, you can copy the peak assignment table directly as tab-separated text, or nicely formatted as Word or LaTeX — ready to paste straight into your paper.
Or take a screenshot of the annotated spectrum — perfect for slides, figures, or sharing your results.
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