EMSL-Computing / CoreMS Star 69 Code Issues Pull requests Discussions CoreMS is a comprehensive mass spectrometry software framework data-analysismetabolomicsmass-spectrometrydissolved-organic-mattermetabolomics-pipelinemolecular-searchmolecular-formulae-assignmentmolecular-databasecomplex-mixturenatural-organic-mattersoil-organic-matter Updated Aug 14, 2026Python
BDomzal / magnetstein Star 10 Code Issues Pull requests Tools for quantitative analysis of nuclear magnetic resonance (NMR) spectra using the Wasserstein metric.chemistrycomputational-biologycomputational-chemistrynmrproteomicsmetabolomicschemoinformaticsspectroscopydeconvolutionnuclear-magnetic-resonancenmr-spectroscopychemical-reactionsquantitative-analysiswasserstein-distancedeconvolution-methodsspectroscopic-datacomplex-mixtureqnmrmixture-analysis Updated Jun 25, 2026Jupyter Notebook
BDomzal / magnetstein_data Star 3 Code Issues Pull requests Data for magnetstein paper & web application. For more info see: https://github.com/BDomzal/magnetstein.chemistrycomputational-biologycomputational-chemistrynmrproteomicsmetabolomicschemoinformaticsspectroscopydeconvolutionnuclear-magnetic-resonancenmr-spectroscopychemical-reactionsquantitative-analysiswasserstein-distancedeconvolution-methodsspectroscopic-datacomplex-mixtureqnmrmixture-analysis Updated Jun 22, 2026Python
BDomzal / magnetstein_x_chemical_reactions Star 2 Code Issues Pull requests Employing Magnetstein for the analysis of chemical reactions.chemistrycomputational-chemistrynmrchemical-kineticschemoinformaticsspectroscopydeconvolutionnuclear-magnetic-resonancenmr-spectroscopychemical-reactionsquantitative-analysiswasserstein-distancedeconvolution-methodsspectroscopic-datacomplex-mixtureqnmrmixture-analysis Updated Jun 22, 2026Python
BDomzal / inks Star 0 Code Issues Pull requests Analysis of historical manuscripts written with iron-gall inks using LA-ICP-MS and neural networks.machine-learningartificial-intelligenceneural-networkscopernicusmass-spectrometryinkmultivariate-regressionhistorical-manuscriptsanalytical-chemistryla-icp-msicp-mass-spectrometerheritage-sciencecomplex-mixtureelemental-compositionarcheometry Updated Aug 20, 2026Python