RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis
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Aug 14, 2024 - Jupyter Notebook
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chemometrics
Here are 80 public repositories matching this topic...
Explorative multivariate statistics in Python
statistics principal-component-analysis chemometrics multivariate-analysis partial-least-squares-regression multivariate-statistics explorative-statistics
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Aug 25, 2021 - Python
Write reproducible code for getting and processing ChEMBL
python machine-learning bioinformatics toxicology cheminformatics reproducible-research pharmacology chemometrics chembl chemogenomics proteochemometrics
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Jan 30, 2024 - Jupyter Notebook
functions for chromatography and mass spectrometry data analysis
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Jul 27, 2023 - MATLAB
A collection of tools for chemometrics and machine learning written in Julia.
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Mar 25, 2022 - Julia
A Python 3 implementation of orthogonal projection to latent structures
feature-selection metabolomics chemometrics partial-least-squares-regression orthogonal-signal-correction
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Feb 22, 2024 - Python
Python package that provides a full range of functionality to process and analyze vibrational spectra (Raman, SERS, FTIR, etc.).
python machine-learning deep-learning pca-analysis preprocessing unsupervised-learning cnn-keras data-augmentation chemometrics sers vibrational-spectroscopy raman-spectroscopy baseline-correction
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Sep 25, 2024 - Jupyter Notebook
Integrate your chemometric tools with the scikit-learn API 🧪 🤖
python machine-learning deep-learning scikit-learn sklearn artificial-intelligence spectra autoencoders spectroscopy hacktoberfest chemometrics multivariate-analysis raman-spectroscopy ir-spectroscopy nir-spectroscopy
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Aug 11, 2024 - Python
My collection of implementations of adaptive filters.
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Sep 27, 2018 - Python
R package: Misc. Functions for Processing and Sample Selection of Spectroscopic Data
r derivatives signal sampling r-package preprocessing spectroscopy infrared chemometrics nir resample pedometrics soil-spectroscopy near-infrared
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Sep 4, 2024 - R
Deprecated open-source Python project to analyze HPLC–DAD raw data.
open-source cheminformatics open-data open-science chromatography hplc python-package chemometrics hplc-dad
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Sep 5, 2024 - Python
pyChemometrics - Objects for multivariate analysis of chemometric and metabonomic datasets
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Jul 22, 2024 - Python
Code for performing various projection pursuit routines
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Mar 20, 2022 - Python
Python library for chemometric data analysis
python statistics scikit-learn pca data-analysis preprocessing spectroscopy ihm chemometrics pls mcr mvda
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Oct 16, 2022 - Python
(Multiblock) Partial Least Squares Regression for Python
data-science machine-learning bioinformatics supervised-learning data-integration pattern-recognition metabolomics subspace-learning chemometrics multivariate-analysis multivariate-statistics data-fusion
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Jan 14, 2020 - Python
Implementation of PLS-DA and OPLS-DA for high dimensional data, like MS in metabolomics.
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Jun 26, 2024 - Python
resemble is an R package which implements functions dedicated to non-linear modelling of complex spectroscopy data
machine-learning chemoinformatics spectroscopy spectral-data chemometrics nir local-regression pedometrics soil-spectroscopy lazy-learning spectral-library infrared-spectroscopy memory-based-learning
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Feb 16, 2024 - R
Python implementation of domain-invariant partial least squares regression (di-PLS)
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Dec 13, 2024 - Jupyter Notebook
Tools for chemometrics and machine learning on high-dimensional data (e.g. Partial least squares regression/discrimination)
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Dec 25, 2024 - Julia
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
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Nov 23, 2017
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