PyRank

Chemometrics Python Packages

Python packages with the GitHub topic chemometrics. Sorted by monthly downloads, with stars and forks.
kgdunn
process-improve

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

13K 20 13
BiRG
pyopls

A Python 3 implementation of orthogonal projection to latent structures

6K 65 20
cthoyt
chembl-downloader

Write reproducible code for getting and processing ChEMBL

5K 95 15
barahona-research-group
ramanspy

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

2K 195 34
Tai-ShengYeh
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.

704 0 1
ALebrun-108
boxsers

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

662 77 15
DTUComputeStatisticsAndDataAnalysis
mbpls

(Multiblock) Partial Least Squares Regression for Python

631 33 8
olivertomic
hoggorm

Explorative multivariate statistics in Python

425 81 24
B-Analytics
diplslib

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

356 26 13
akarl46556
svemnet

Self-Validated Ensemble Models (SVEM) for Python: lasso/elastic-net and forward-selection ensembles for small-sample design of experiments. Python counterpart of the R package SVEMnet.

341 0 0
Gscorreia89
pychemometrics

pyChemometrics - Objects for multivariate analysis of chemometric and metabonomic datasets

328 42 17
maruedt
chemometrics

Python library for chemometric data analysis

215 39 7
habeeb3579
spectoprep

A comprehensive spectral preprocessing toolkit for chemometrics

147 1 1
HaasCP
mocca

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

144 44 11
jeffrichardchemistry
molbokeh

A new python package to visualize molecules in dots hover

133 13 2
HauserGroup
scikit-opls

Orthogonal PLS (OPLS / OPLS-DA) with a scikit-learn-compatible API

127 0 0
dijsilva
preprocspectra

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

115 5 2
Tai-ShengYeh
orange-assay

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.

105 0 1
chandrasekarnarayana
foodspec

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

98 2 0