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

DOI10.5281/zenodo.10845991Zenodo10845991MaRDI QIDQ6697055FDOQ6697055

Dataset published at Zenodo repository.

Richard Canty, Klavs F. Jensen, Brent Koscher, Matthew McDonald

Publication date: 20 March 2024

Copyright license: Creative Commons Attribution 4.0 International

Description

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" 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.

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