RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis

A Python utility for the processing and quantification of chromatography data

Deep (Transfer) Learning for Peptide Retention Time Prediction

Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods

Python code to identify and calculate decomposition of materials using Raman spectroscopy

Data hub and data tool repository related to the NIST PFAS Program.

Mass spectral libraries search tool (MSL-ST), used to enhance organic compounds' identification

Deep Learning for Mass Spectra Quality Assessment

[Analytical Chemistry] Enhanced Structure-Based Prediction of Chiral Stationary Phases for Chromatographic Enantioseparation from 3D Molecular Conformations

A Python package to plot fractional composition diagrams and pH-log c diagrams

Universal API to work with chromatography data using Peaksel

Helper Functions For Dealing With GCMS and LCMS data from IonAnalytics

An open-source Matlab toolbox for multivariate statistical analysis and data mining

The scripts uploaded in this repository were developed for the automated processing of fluorescence microscopy images of Nile Red stained microplastics

📊 User-friendly mass spectrometry and chromatography data analysis app with native UI, graphing, quantification, MS/MS and data export capabilities

Perform titration curves of any acid-base pair.

Software for the optimization of stability constants from potentiometric titration data.

Isotopes and their intensities of a molecule. Used for mass spectrometry to compare the measured spectra to the theoretical.

A project designed to ease GC hydrocarbon quantification using multiple GC systems with complex product streams.

PoliBrush is a freely distributed software designed for teaching exploratory multivariate analysis in the frame of color RGB and spectral imaging. PoliBrush implements principal component analysis (PCA) as its core method. A detailed user guide is provided in the following tutorial paper: https://doi.org/10.1016/j.chemolab.2023.104918