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

Write reproducible code for getting and processing ChEMBL

Explorative multivariate statistics in Python

functions for chromatography and mass spectrometry data analysis

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 🧪 🤖

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

A Python 3 implementation of orthogonal projection to latent structures

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

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

Code for performing various projection pursuit routines

Python library for chemometric data analysis

(Multiblock) Partial Least Squares Regression for Python

Tools for chemometrics and machine learning on high-dimensional data (e.g. Partial least squares regression/discrimination)

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

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

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

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

Analyzing thin-layer chromatography (TLC) chromatograms

A Comprehensive Software for Data Mining and Multivariate Analysis

A new python package to visualize molecules in dots hover

Sparse projection pursuit

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

Binder repo for chemometrics exercises

A Minimalistic Automatic Framework for Chemometrics and Machine Learning

Package for analyzing MS with Python

Tidy data structure for infrared spectra and functions to handle and preprocess them.