Calibration-free reaction yield quantification by HPLC with a machine-learning model of extinction coefficients

<p>This repository contains all the data and code associated with the manuscript "Calibration-free reaction yield quantification by HPLC with a machine-learning model of extinction coefficients"</p> <p>Mass spec and absorption chromatogram data are in reaction_set_1.zip, reaction_set_2.zip, and simulated_reaction_set.zip. The chemprop model trained on the Deep4Chem dataset is in Deep4Chem_chemprop.zip.</p>