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
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!
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.
Command line tool for parsing and processing UV-Vis data from the Agilent 845x Chemstation software.
Visualize ORCA UV-Vis absorption spectra and distinguish the contribution of each root to the total spectrum
For basic UV-Vis data analysis, needs to have data files for standards to compare against.
This repository contains Python files used for the analysis of UV-Vis absorbance data for studying a photodegradation process in TiO2 catalyst. This project was originally created as an assignment for CHEM 133.01 LEC.
This repository contains files which document the quantitative analyses and visualization of four case problems in UV-Vis spectroscopy, spectrofluorometry, and FTIR. This was done as part of an activity for CHEM 133.01 LEC.
The uvvis-app allows to evaluate concentrations of analytes in mixtures using Multivariate Partial Least Squares (PLS) analysis.
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