Introducing “Identification Probability” for Automated and Transferable Assessment of Metabolite Identification Confidence in Metabolomics and Related Studies
Methods for assessing compound identification confidence in metabolomics and related
studies have been debated and actively researched for the past two decades. The earliest …
studies have been debated and actively researched for the past two decades. The earliest …
[HTML][HTML] Nuclear Magnetic Resonance and Artificial Intelligence
This review explores the current applications of artificial intelligence (AI) in nuclear magnetic
resonance (NMR) spectroscopy, with a particular emphasis on small molecule chemistry …
resonance (NMR) spectroscopy, with a particular emphasis on small molecule chemistry …
The Natural Products Magnetic Resonance Database (NP-MRD) for 2025
Abstract The Natural Products Magnetic Resonance Database (NP-MRD; https://np-mrd.
org) is a comprehensive, freely accessible, web-based resource for the deposition …
org) is a comprehensive, freely accessible, web-based resource for the deposition …
[HTML][HTML] Chemical shift prediction in 13C NMR spectroscopy using ensembles of message passing neural networks (MPNNs)
D Williamson, S Ponte, I Iglesias, N Tonge… - Journal of Magnetic …, 2024 - Elsevier
This study reports a deep learning approach that utilises message passing neural networks
(MPNNs) for predicting chemical shifts in 13 C NMR spectra of small molecules. MPNNs …
(MPNNs) for predicting chemical shifts in 13 C NMR spectra of small molecules. MPNNs …
Computational and experimental study of terpolymers: spectroscopic, thermal, thermochemical, molecular property, and in silico toxicity analysis
In this study, a comprehensive analysis of the CMA2OEM-co-DVB-co-AMPS (2-(bis
(cyanomethyl) amino)-2-oxoethyl methacrylate-co-divinylbenzene-co-2-acrylamido-2-methyl …
(cyanomethyl) amino)-2-oxoethyl methacrylate-co-divinylbenzene-co-2-acrylamido-2-methyl …
[HTML][HTML] A Complete 1H and 13C NMR Data Assignment for Three 3-[Substituted methylidene]-1H,3H-naphtho-[1,8-cd]-pyran-1-ones
A combination of 1D and 2D NMR techniques, including HMQC, HSQC, 1H-1H COSY and
HMBC, was used to provide completely assigned 1H and 13C NMR data for the structures of …
HMBC, was used to provide completely assigned 1H and 13C NMR data for the structures of …
[PDF][PDF] A Complete 1H and 13C NMR Data Assignment for Three 3-[Substituted Methylidene]-1H, 3H-Naphtho-[1, 8-cd]-Pyran-1-Ones. Crystals 2024, 14, 871
D Stoitsov, M Marinov, P Penchev, M Frenkeva… - 2024 - researchgate.net
A combination of 1D and 2D NMR techniques, including HMQC, HSQC, 1H-1H COSY and
HMBC, was used to provide completely assigned 1H and 13C NMR data for the structures of …
HMBC, was used to provide completely assigned 1H and 13C NMR data for the structures of …