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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 Sep 9, 2026
  • Jupyter Notebook

BDomzal / magnetstein_data

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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

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