Magnetic resonance in chemistry : MRC
Aug 29, 2022
The use of artificial intelligence and, more specifically, deep learning methods in chemistry is becoming increasingly common. Applications in informatics fields, such as cheminformatics and proteomics, structural biology, and spectroscopy, including...
Magnetic resonance in chemistry : MRC
Jun 12, 2022
We preprocess the raw nuclear magnetic resonance (NMR) spectrum and extract key features by using two different methodologies, called equidistant sampling and peak sampling for subsequent substructure pattern recognition. We also provide a strategy t...
Magnetic resonance in chemistry : MRC
Sep 21, 2021
This paper presents a proof of concept of a method to identify substructures in 2D NMR spectra of mixtures using a bespoke image-based convolutional neural network application. This is done using HSQC and HMBC spectra separately and in combination. T...
Magnetic resonance in chemistry : MRC
Aug 30, 2021
We demonstrate the potential for machine learning systems to predict three-dimensional (3D)-relevant NMR properties beyond traditional H- and C-based data, with comparable accuracy to density functional theory (DFT) (but orders of magnitude faster)...
Magnetic resonance in chemistry : MRC
Oct 11, 2016
Proton magnetic resonance spectroscopy is a powerful noninvasive technique that complements the structural images of cMRI, which aids biomedical and clinical researches, by identifying and visualizing the compositions of various metabolites within th...