Chemometrics Python Packages

process-improve

Python toolkit for analysis of industrial process data; multivariate analysis, designed experiments, process monitoring.

22K 15 12

chembl-downloader

Write reproducible code for getting and processing ChEMBL

7K 92 14

pyopls

A Python 3 implementation of orthogonal projection to latent structures

3K 65 20

ramanspy

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

3K 185 35

pychemometrics

pyChemometrics - Objects for multivariate analysis of chemometric and metabonomic datasets

1K 41 16

mbpls

(Multiblock) Partial Least Squares Regression for Python

1K 33 8

boxsers

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

657 77 15

orange-spectra

SpectraGryph-inspired desktop spectroscopy viewer & processor (PySide6 + pyqtgraph): FTIR/Raman/UV-Vis/NIR/XRF, baseline/smoothing/chemometrics, peak finding & Gaussian/Lorentzian/Voigt fitting, JCAMP-DX/SPC/OPUS IO.

589 0 0

diplslib

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

511 23 13

hoggorm

Explorative multivariate statistics in Python

491 81 25

chemometrics

Python library for chemometric data analysis

384 39 6

foodspec

Headless, research-grade Python toolkit for Raman and FTIR spectroscopy in food science.

284 1 0

preprocspectra

An lib with a set of tools that can be used in chemometrics analysis

255 5 2

molbokeh

A new python package to visualize molecules in dots hover

222 13 1

mocca

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

155 43 11

spectoprep

A comprehensive spectral preprocessing toolkit for chemometrics

130 1 0