Direct deduction of chemical class from NMR spectra

1 code implementation • 6 Nov 2022 • Stefan Kuhn, Carlos Cobas, Agustin Barba, Simon Colreavy-Donnelly, Fabio Caraffini, Ricardo Moreira Borges

This paper presents a proof-of-concept method for classifying chemical compounds directly from NMR data without doing structure elucidation.

Clustering Image Registration

A Pilot Study For Fragment Identification Using 2D NMR and Deep Learning

1 code implementation • 18 Mar 2021 • Stefan Kuhn, Eda Tumer, Simon Colreavy-Donnelly, Ricardo Moreira Borges

This is done using HSQC and HMBC spectra separately and in combination.