Papers and Peer Reviewed Publications

This study reports a deep learning approach that utilises message passing neural networks (MPNNs) for predicting chemical shifts in 13C NMR spectra of small molecules. MPNNs were trained on two distinct datasets: one with approximately 4000 labelled structures and another with over 40,000.

In this work, we introduce a novel NMR apodization function designed to enhance spectral resolution while maintaining compatibility with qNMR standards. This function is based on a modified Savitzky–Golay filter, adapted for time-domain application.

The procedure for simulating the nuclear magnetic resonance spectrum linked to the spin system of a molecule for a certain nucleus entails diagonalizing the associated Hamiltonian matrix.

In vivo NMR is evolving into an important tool to understand biological processes and environmental responses. Current approaches use flow systems to sustain the organisms with oxygenated water and food (e.g., algae) inside the NMR.

This work explores the evolution of auditory analysis in NMR spectroscopy, tracing its journey from a supplementary tool to visual methods such as oscilloscopes, to a technique sidelined due to technological advancements

One-dimensional selective NMR experiments relying on a J-filter element are proposed to isolate specific signals in crowded 1H spectral regions. The J-filter allows the edition or filtering of signals in a region of interest of the spectrum by exploiting the specific values of their 1H-1H coupling constants and certain parameters of protons coupled to them that appear in less congested parts of the spectrum (chemical shifts and coupling constants).

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

Fragment-based drug discovery (FBDD) and validation of small molecule binders using NMR spectroscopy is an established and widely used method in the early stages of drug discovery. Starting from a library of small compounds, ligand- or protein-observed NMR methods are employed to detect binders, typically weak, that become the starting points for structure-activity relationships (SAR) by NMR.

The recent popularity of benchtop (BT) NMR systems has prompted its applications in undergraduate laboratories around the world. Owing to their low maintenance cost, due to the lack of a superconducting magnetic core, and simple operation, these BT NMR systems can fulfill many of the learning objectives outlined in the undergraduate organic chemistry curricula.