SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
📊📈🔬 SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution functions.
GLabViz - Interactive Analysis and Visualization Application for Scientific Data written in Python using Qt and pyqtrgaph
hyperSpec: Tools for Spectroscopy (R package)
Plots absorption spectra from from ORCA output files
A simple script to convert Agilent 845x Chemstation UV-Vis files (.KD or .SD formats) to .csv format. Fast and easy!
An open source spectrometer using an Arduino and off-the-shelf parts.
Command line tool for parsing and processing UV-Vis data from the Agilent 845x Chemstation software.
Code for: Decoding Complexity in Chemical Compositions from Optical Absorption Spectra by Machine Learning
The Band Gap Estimator is a command-line tool designed to quickly and easily estimate the band gap energy of materials from UV-Vis spectroscopy data using the Tauc plot method.
This repository is very specific. It contains a nested dataset of 301 files. Six signals are processed: four uv-vis and a fluorescence signal.
Browser-first analytical platform: publish every run, including failures, to a shared audited ledger. Flask + SQLite UV-Vis/HPLC/GC prototype.
From synthesis to SI: evaluation and publication-ready figures for UV-Vis, NMR, IR, HRMS, fluorescence, CV, SEC, EPR, X-ray and DFT – exported as a complete SI section in Word.
A modular, professional Python library for UV-Vis and NIR data analysis, machine learning, and model interpretation.
Visualize ORCA UV-Vis absorption spectra and distinguish the contribution of each root to the total spectrum
Interactive browser-based UV-Vis spectrum analysis and export from ORCA output files.
CLI tool for spectral data integration with baseline correction -- calculates peak areas between wavelength bounds from raw spectrometer output
Noise metrics per wavelength window for UV-Vis(-NIR) spectra: baseline checks and comparison of scan settings
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