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mixture-analysis

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BDomzal / magnetstein

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Tools for quantitative analysis of nuclear magnetic resonance (NMR) spectra using the Wasserstein metric.

chemistry computational-biology computational-chemistry nmr proteomics metabolomics chemoinformatics spectroscopy deconvolution nuclear-magnetic-resonance nmr-spectroscopy chemical-reactions quantitative-analysis wasserstein-distance deconvolution-methods spectroscopic-data complex-mixture qnmr mixture-analysis
  • Updated Jun 25, 2026
  • Jupyter Notebook

BDomzal / magnetstein_data

Star 3

Data for magnetstein paper & web application. For more info see: https://github.com/BDomzal/magnetstein.

chemistry computational-biology computational-chemistry nmr proteomics metabolomics chemoinformatics spectroscopy deconvolution nuclear-magnetic-resonance nmr-spectroscopy chemical-reactions quantitative-analysis wasserstein-distance deconvolution-methods spectroscopic-data complex-mixture qnmr mixture-analysis
  • Updated Jun 22, 2026
  • Python

LovelaceSquare / mcr-als-lite

Star 0

The MCR-ALS (Lite version) algorithm unmixes bilinear data to obtain the pure components.

matlab constrained-optimization convergence factor-analysis chemometrics alternating-least-squares spectral-unmixing multivariate-curve-resolution unmixing curve-resolution non-negative-least-squares bilinear-model mixture-analysis self-modeling mcr-als concentration-profiles spectral-profiles fnnls lack-of-fit pure-component-recovery
  • Updated Aug 7, 2026
  • MATLAB

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