chemometrics

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

Write reproducible code for getting and processing ChEMBL

The scikit-learn-native foundation package for chemometrics 🧪 🤖

Explorative multivariate statistics in Python

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

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

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

Python library for chemometric data analysis

Code for performing various projection pursuit routines

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

(Multiblock) Partial Least Squares Regression for Python

resemble is an R package for similarity-based modelling and local learning in spectroscopy. It provides tools for dissimilarity computation, nearest-neighbour search, memory-based learning, and spectral library optimisation (methods designed for large, heterogeneous spectral datasets where global models underperform)

Tool box 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)

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