28 citations · 41 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2022★ 13 cited
Direct deduction of chemical class from NMR spectra
Stefan Kuhn, Carlos Cobas, Agustin Barba +3
This paper presents a proof-of-concept method for classifying chemical compounds directly from NMR data without doing structure elucidation. This can help to reduce time in finding…
q-bio.QM2021★ 28 cited
A Pilot Study For Fragment Identification Using 2D NMR and Deep Learning
Stefan Kuhn, Eda Tumer, Simon Colreavy-Donnelly +1
This paper presents a method to identify substructures in NMR spectra of mixtures, specifically 2D spectra, using a bespoke image-based Convolutional Neural Network application. Th…