chemometrics

There are 5 repositories under chemometrics topic.

RamanSPy
barahona-research-group / RamanSPy
RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis
analytical-chemistry artificial-intelligence chemometrics data-analysis python raman-spectroscopy
Language:Jupyter Notebook 134
chembl-downloader
cthoyt / chembl-downloader
Write reproducible code for getting and processing ChEMBL
reproducible-research chembl python cheminformatics toxicology chemogenomics chemometrics pharmacology proteochemometrics bioinformatics machine-learning
Language:Jupyter Notebook 84
olivertomic / hoggorm
Explorative multivariate statistics in Python
statistics principal-component-analysis partial-least-squares-regression multivariate-statistics explorative-statistics multivariate-analysis chemometrics
Language:Python 79
chemplexity / chromatography
functions for chromatography and mass spectrometry data analysis
matlab chromatography chemistry chemometrics
Language:MATLAB 72
BoxSERS
ALebrun-108 / BoxSERS
Python package that provides a full range of functionality to process and analyze vibrational spectra (Raman, SERS, FTIR, etc.).
sers raman-spectroscopy baseline-correction deep-learning machine-learning pca-analysis unsupervised-learning data-augmentation preprocessing python vibrational-spectroscopy chemometrics cnn-keras
Language:Jupyter Notebook 68
caseykneale / ChemometricsTools.jl
A collection of tools for chemometrics and machine learning written in Julia.
chemometrics classification curve-resolution julia machine-learning regression sampling
Language:Julia 68
BiRG / pyopls
A Python 3 implementation of orthogonal projection to latent structures
chemometrics metabolomics feature-selection orthogonal-signal-correction partial-least-squares-regression
Language:Python 65
chemotools
paucablop / chemotools
Integrate your chemometric tools with the scikit-learn API 🧪 🤖
chemometrics machine-learning python scikit-learn sklearn spectra hacktoberfest artificial-intelligence autoencoders deep-learning ir-spectroscopy multivariate-analysis raman-spectroscopy spectroscopy nir-spectroscopy
Language:Python 64
rohitner / adaptive-filters
My collection of implementations of adaptive filters.
signal-processing adaptive-filtering system-identification kalman-filter least-squares chemometrics
Language:Python 53
prospectr
l-ramirez-lopez / prospectr
R package: Misc. Functions for Processing and Sample Selection of Spectroscopic Data
chemometrics spectroscopy near-infrared sampling pedometrics soil-spectroscopy nir signal derivatives resample infrared preprocessing r-package r
Language:R 44
mocca
HaasCP / mocca
Deprecated open-source Python project to analyze HPLC–DAD raw data.
hplc hplc-dad cheminformatics chemometrics chromatography open-data open-science open-source python-package
Language:Python 43
Gscorreia89 / pyChemometrics
pyChemometrics - Objects for multivariate analysis of chemometric and metabonomic datasets
pls spectroscopy pca cross-validation chemometrics
Language:Python 41
Omicometrics / pypls
Implementation of PLS-DA and OPLS-DA for high dimensional data, like MS in metabolomics.
chemometrics mass-spectrometry metabolomics
Language:Python 37
S-Driscoll / Projection-pursuit
Code for performing various projection pursuit routines
chemometrics data-science machine-learning matlab python projection-pursuit kurtosis
Language:Python 36
maruedt / chemometrics
Python library for chemometric data analysis
python mvda mcr spectroscopy preprocessing scikit-learn statistics chemometrics data-analysis pls pca ihm
Language:Python 34
DTUComputeStatisticsAndDataAnalysis / MBPLS
(Multiblock) Partial Least Squares Regression for Python
chemometrics metabolomics data-science pattern-recognition multivariate-statistics subspace-learning supervised-learning data-fusion data-integration multivariate-analysis machine-learning bioinformatics
Language:Python 31
mlesnoff / Jchemo.jl
Tools for chemometrics and machine learning on high-dimensional data (e.g. Partial least squares regression/discrimination)
chemometrics spectrometry machine-learning signal-processing
Language:Julia 24
B-Analytics / diPLSlib
Python implementation of domain-invariant partial least squares regression (di-PLS)
chemometrics domain-adaptation machine-learning
Language:Jupyter Notebook 21
resemble
l-ramirez-lopez / resemble
resemble is an R package which implements functions dedicated to non-linear modelling of complex spectroscopy data
chemometrics spectroscopy soil-spectroscopy nir memory-based-learning pedometrics chemoinformatics machine-learning infrared-spectroscopy local-regression lazy-learning spectral-library spectral-data
Language:R 21
nanxstats / logd74
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
drug-discovery cheminformatics chemometrics qsar qspr dataset
20
nanxstats / enpls
Algorithmic framework for measuring feature importance, outlier detection, model applicability evaluation, and ensemble predictive modeling with (sparse) partial least squares regressions.
machine-learning ensemble-learning outlier-detection partial-least-squares-regression dimensionality-reduction chemometrics
Language:R 18
gmrandazzo / QStudioMetrics
A Comprehensive Software for Data Mining and Multivariate Analysis
linear-discriminant-analysis multiple-linear-regression multivariate-analysis partial-least-squares principal-component-analysis consensus-principal-component-analysis chemometrics data-mining data-science
Language:C++ 17
ngmsonn / TLC2Peak
Analyzing thin-layer chromatography (TLC) chromatograms
analyzing chemistry chemometrics tlc
Language:Python 17
jeffrichardchemistry / molbokeh
A new python package to visualize molecules in dots hover
bioinformatics bokeh cheminformatics chemometrics data-visualization molecule-visualization qsar qspr rdkit
Language:Jupyter Notebook 13
andersle / chemometrics
Binder repo for chemometrics exercises
chemometrics
Language:Jupyter Notebook 12
SparseProjectionPursuit
S-Driscoll / SparseProjectionPursuit
Sparse projection pursuit
ppa chemometrics matlab data-science machine-learning projection-pursuit
Language:MATLAB 12
usnistgov / NISTPFAS
Data hub and data tool repository related to the NIST PFAS Program.
pfas chemometrics mass-spectrometry chemistry analytical-chemistry
Language:R 12
tsyet12 / Chemsy
A Minimalistic Automatic Framework for Chemometrics and Machine Learning
machine-learning python chemometrics spectroscopy industrial process
Language:Python 10
zmzhang / pymass
Package for analyzing MS with Python
mass-spectrometry lc-ms gc-ms chemometrics metabolomics
Language:C 10
dbkgroup / GVAE4Smiles
Grammar Variational Autoencoder for Smiles.
autoencoder chemometrics keras python-3 smiles tensorflow
Language:Jupyter Notebook 8
henningte / ir
Tidy data structure for infrared spectra and functions to handle and preprocess them.
chemometrics infrared-spectra mid-infrared-spectra r rstats spectroscopy ir-package infrared r-package
Language:R 8
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。
pca principal-component-analysis multi-variate-analysis chemometrics matlab python
Language:Jupyter Notebook 8
serrsBayes
mooresm / serrsBayes
R package serrsBayes
bayesian sequential-monte-carlo spectroscopy raman chemometrics
Language:R 8
DanielQuiroz97 / RGCxGC
An R package for preprocessing and Multivariate Analysis of Two-dimensional Gas Chromatography Data
chemometrics r multiway-algorithms preprocessing gcxgc
Language:R 7
nanxstats / OHPL
📈 Ordered Homogeneity Pursuit Lasso for Group Variable Selection
chemometrics high-dimensional-data homogeneity-pursuit lasso partial-least-squares-regression spectroscopy variable-selection
Language:R 7
mlesnoff / JchemoData.jl
Repository of datasets (chemometrics and others) in various formats (JLD2, etc.)
data chemometrics spectrometry machine-learning
Language:Julia 6