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Accurate Prediction of 1 H NMR Chemical Shifts of Small Molecules Using Machine Learning

Accurate Prediction of 1 H NMR Chemical Shifts of Small Molecules Using Machine Learning

https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_pubmed_primary_38786767

Accurate Prediction of 1 H NMR Chemical Shifts of Small Molecules Using Machine Learning

About this item

Full title

Accurate Prediction of 1 H NMR Chemical Shifts of Small Molecules Using Machine Learning

Publisher

Switzerland

Journal title

Metabolites, 2024-05, Vol.14 (5)

Language

English

Formats

Publication information

Publisher

Switzerland

More information

Scope and Contents

Contents

NMR is widely considered the gold standard for organic compound structure determination. As such, NMR is routinely used in organic compound identification, drug metabolite characterization, natural product discovery, and the deconvolution of metabolite mixtures in biofluids (metabolomics and exposomics). In many cases, compound identification by NM...

Alternative Titles

Full title

Accurate Prediction of 1 H NMR Chemical Shifts of Small Molecules Using Machine Learning

Identifiers

Primary Identifiers

Record Identifier

TN_cdi_pubmed_primary_38786767

Permalink

https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_pubmed_primary_38786767

Other Identifiers

ISSN

2218-1989

E-ISSN

2218-1989

DOI

10.3390/metabo14050290

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