NMR signal processing, prediction and structure verification with Machine Learning techniques

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Title:

NMR signal processing, prediction and structure verification with Machine Learning techniques

Authors: Carlos Cobas
Date: First published 07 January 2020
Reference: Wiley Online Library - MRC
DOI: https://doi.org/10.1002/mrc.4989
Download link: https://onlinelibrary.wiley.com/doi/abs/10.1002/mrc.4989

 

ABSTRACT

Machine learning (ML) methods have been present in the field of NMR since decades, but it has experienced a tremendous growth in the last few years, especially thanks to the emergence of deep learning (DL) techniques taking advantage of the increased amounts of data and available computer power. These algorithms are successfully employed for classification, regression, clustering, or dimensionality reduction tasks of large data sets and have been intensively applied in different areas of NMR including metabonomics, clinical diagnosis, or relaxometry. In this article, we concentrate on the various applications of ML/DL in the areas of NMR signal processing and analysis of small molecules, including automatic structure verification and prediction of NMR observables in solution.

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Enrique Sánchez

Scientific Content Editor at Mestrelab Research S.L. Read his profile here.

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