Automated all-functionals infrared and Raman spectra, and phonons.
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Updated
Sep 16, 2024 - Python
Automated all-functionals infrared and Raman spectra, and phonons.
Prototype algorithm that analyzes and classifies components based on filtered bands in FT-IR spectral data.
Spectral Nexus is a web application for data analysis, spectra classification and visualization.
Code and data for IR spectra recognition. (Part of PhD dissertation)
Python script to parse VEDA4 outputs to a simple Excel spreadsheet
Automatic extraction of numerical data from a free IR spectra database via integration with WebPlotDigitizer.
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