Nuclear Magnetic Resonance and Artificial Intelligence

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. Applications of AI techniques, especially machine learning (ML) and deep learning (DL) in the areas of shift predict...

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Veröffentlicht in:Encyclopedia (Basel, Switzerland) Switzerland), 2024-10, Vol.4 (4), p.1568-1580
Hauptverfasser: Kuhn, Stefan, de Jesus, Rômulo Pereira, Borges, Ricardo Moreira
Format: Artikel
Sprache:eng
Schlagworte:
Accuracy
Artificial intelligence
Chemistry
Data collection
Datasets
Deep learning
Machine learning
Metabolism
Metabolites
metabolomics
Metadata
Natural products
NMR
Nuclear magnetic resonance
Regression analysis
Research data management
spectrum prediction
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Beschreibung
Zusammenfassung:This review explores the current applications of artificial intelligence (AI) in nuclear magnetic resonance (NMR) spectroscopy, with a particular emphasis on small molecule chemistry. Applications of AI techniques, especially machine learning (ML) and deep learning (DL) in the areas of shift prediction, spectral simulations, spectral processing, structure elucidation, mixture analysis, and metabolomics, are demonstrated. The review also shows where progress is limited.
ISSN:2673-8392
2673-8392
DOI:10.3390/encyclopedia4040102