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qnmr

Here are 3 public repositories matching this topic...

BDomzal / magnetstein

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 Apr 23, 2026
Jupyter Notebook

BDomzal / magnetstein_data

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 Apr 23, 2026
Python

BDomzal / magnetstein_x_chemical_reactions

Employing Magnetstein for the analysis of chemical reactions.

chemistry computational-chemistry nmr chemical-kinetics chemoinformatics spectroscopy deconvolution nuclear-magnetic-resonance nmr-spectroscopy chemical-reactions quantitative-analysis wasserstein-distance deconvolution-methods spectroscopic-data complex-mixture qnmr mixture-analysis

Updated Apr 23, 2026
Python

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