Explorative multivariate statistics in Python

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

Write reproducible code for getting and processing ChEMBL

functions for chromatography and mass spectrometry data analysis

A collection of tools for chemometrics and machine learning written in Julia.

A Python 3 implementation of orthogonal projection to latent structures

Python package that provides a full range of functionality to process and analyze vibrational spectra (Raman, SERS, FTIR, etc.).

Integrate your chemometric tools with the scikit-learn API 🧪 🤖

My collection of implementations of adaptive filters.

R package: Misc. Functions for Processing and Sample Selection of Spectroscopic Data

Deprecated open-source Python project to analyze HPLC–DAD raw data.

pyChemometrics - Objects for multivariate analysis of chemometric and metabonomic datasets

Code for performing various projection pursuit routines

(Multiblock) Partial Least Squares Regression for Python

Python library for chemometric data analysis

Implementation of PLS-DA and OPLS-DA for high dimensional data, like MS in metabolomics.

resemble is an R package which implements functions dedicated to non-linear modelling of complex spectroscopy data

Python implementation of domain-invariant partial least squares regression (di-PLS)

Algorithmic framework for measuring feature importance, outlier detection, model applicability evaluation, and ensemble predictive modeling with (sparse) partial least squares regressions.

A high-quality hand-curated logD7.4 dataset of 1,130 compounds