A high-quality hand-curated logD7.4 dataset of 1,130 compounds
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Updated
Nov 23, 2017
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
Package for analyzing MS with Python
My collection of implementations of adaptive filters.
Grammar Variational Autoencoder for Smiles.
Optimized R-Scripts of Thesis_stat, with more focus on automatisation
(Multiblock) Partial Least Squares Regression for Python
An lib with a set of tools that can be used in chemometrics analysis
Algorithm for multivariate calibration and maintenance (analytical chemistry)
pyChemometrics - Objects for multivariate analysis of chemometric and metabonomic datasets
Estadística aplicada en Química Analítica
R package serrsBayes
Because backing up early and often is especially important with this
Example using the multivariate data analysis (MVA) prediction API
Explorative multivariate statistics in Python
Projeto de análise uni e multivariada de dados químicos (Quimiometria) desenvolvido utilizando linguagem Pyhton.
A graphical software for interactive rotational factor analysis and visualization of two-way data, mainly intended for vibrational spectra.
Algorithmic framework for measuring feature importance, outlier detection, model applicability evaluation, and ensemble predictive modeling with (sparse) partial least squares regressions.
Rowwise outliers detection is the most common action most spectroscopists/chemometricians take to deal with discordant reading. However, an alternative method such as MacroPCA enables to account for cellwise outliers in spectroscopic analysis.
Code for performing various projection pursuit routines
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