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

hyperSpec: Tools for Spectroscopy (R package)

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.

Easily transfer selected states from ORCA output files into tables

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.

This repository is very specific. It contains a nested dataset of 301 files. Six signals are processed: four uv-vis and a fluorescence signal.

It is possible to predict the spectrum of e.g. a nucleobase in a nucleoside-nucleobase conversion.

Try to observe with a microscope what is making an UV/Vis spectroscopy method fail

Easily transfer selected states from ORCA output files into tables (Go Edition)

For basic UV-Vis data analysis, needs to have data files for standards to compare against.

Visualize ORCA UV-Vis absorption spectra and distinguish the contribution of each root to the total spectrum

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.