chemometrics
There are 77 repositories under chemometrics topic.
olivertomic/hoggorm
Explorative multivariate statistics in Python
barahona-research-group/RamanSPy
RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis
chemplexity/chromatography
functions for chromatography and mass spectrometry data analysis
cthoyt/chembl-downloader
Write reproducible code for getting and processing ChEMBL
caseykneale/ChemometricsTools.jl
A collection of tools for chemometrics and machine learning written in Julia.
BiRG/pyopls
A Python 3 implementation of orthogonal projection to latent structures
ALebrun-108/BoxSERS
Python package that provides a full range of functionality to process and analyze vibrational spectra (Raman, SERS, FTIR, etc.).
rohitner/adaptive-filters
My collection of implementations of adaptive filters.
paucablop/chemotools
Integrate your chemometric tools with the scikit-learn API 🧪 🤖
l-ramirez-lopez/prospectr
R package: Misc. Functions for Processing and Sample Selection of Spectroscopic Data
HaasCP/mocca
Deprecated open-source Python project to analyze HPLC–DAD raw data.
Gscorreia89/pyChemometrics
pyChemometrics - Objects for multivariate analysis of chemometric and metabonomic datasets
S-Driscoll/Projection-pursuit
Code for performing various projection pursuit routines
DTUComputeStatisticsAndDataAnalysis/MBPLS
(Multiblock) Partial Least Squares Regression for Python
maruedt/chemometrics
Python library for chemometric data analysis
Omicometrics/pypls
Implementation of PLS-DA and OPLS-DA for high dimensional data, like MS in metabolomics.
l-ramirez-lopez/resemble
resemble is an R package which implements functions dedicated to non-linear modelling of complex spectroscopy data
B-Analytics/di-PLS
Python implementation of domain-invariant partial least squares regression (di-PLS)
nanxstats/enpls
Algorithmic framework for measuring feature importance, outlier detection, model applicability evaluation, and ensemble predictive modeling with (sparse) partial least squares regressions.
mlesnoff/Jchemo.jl
Tools for chemometrics and machine learning on high-dimensional data (e.g. Partial least squares regression/discrimination)
nanxstats/logd74
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
ngmsonn/TLC2Peak
Analyzing thin-layer chromatography (TLC) chromatograms
mlesnoff/rchemo
Archived repo (see Readme) - R package for regression and discrimination, with special focus on chemometrics and high-dimensional data.
andersle/chemometrics
Binder repo for chemometrics exercises
S-Driscoll/SparseProjectionPursuit
Sparse projection pursuit
mlesnoff/rnirs
Archived repo - This R Package is not developed anymore (only maintenance). It was replaced by R package rchemo
zmzhang/pymass
Package for analyzing MS with Python
KentaItakura/blog-post-about-PCA
このページでは、主成分分析について詳しく説明し、MATLABコードによる実装を通した理解の確かめや、Pythonコードによる主成分分析の例を示します。
mooresm/serrsBayes
R package serrsBayes
usnistgov/NISTPFAS
Data hub and data tool repository related to the NIST PFAS Program.
DanielQuiroz97/RGCxGC
An R package for preprocessing and Multivariate Analysis of Two-dimensional Gas Chromatography Data
dbkgroup/GVAE4Smiles
Grammar Variational Autoencoder for Smiles.
nanxstats/OHPL
📈 Ordered Homogeneity Pursuit Lasso for Group Variable Selection
tsyet12/Chemsy
A Minimalistic Automatic Framework for Chemometrics and Machine Learning
henningte/ir
Tidy data structure for infrared spectra and functions to handle and preprocess them.
jeffrichardchemistry/molbokeh
A new python package to visualize molecules in dots hover