Dataset of spectrometer signal-to-concentration ratio for drug concentrations in whole blood

This dataset contains a list of drugs with their LC-HRMS signal-to-concentration ratio, named Beta, obtained from analyzed blood samples. More precisely, it contains 4 columns: Name of the molecule SMILES encoding found in PubChem SMILES encoding canonical "beta" value, which is the logarithm of the signal-to-concentration ratio The precise description is given in the publication ""Graph machine learning can estimate drug concentrations in whole blood from forensic screening results" under review and available online on ChemRxiv .