Published March 20, 2024
| Version 1
Dataset
Open
Calibration-free reaction yield quantification by HPLC with a machine-learning model of extinction coefficients
Authors/Creators
-
1.
Massachusetts Institute of Technology
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.
Files
analysis_of_D4C_model.zip
Files
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