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Proton fingerprints portray molecular structures: enhanced description of the 1H NMR spectra of small molecules.

ABSTRACT: The characteristic signals observed in NMR spectra encode essential information on the structure of small molecules. However, extracting all of this information from complex signal patterns is not trivial. This report demonstrates how computer-aided spectral analysis enables the complete interpretation of 1D (1)H NMR data. The effectiveness of this approach is illustrated with a set of organic molecules, for which replicas of their (1)H NMR spectra were generated. The potential impact of this methodology on organic chemistry research is discussed.

SUBMITTER: Napolitano JG

PROVIDER: S-EPMC3812940 | biostudies-literature | 2013 Oct

REPOSITORIES: biostudies-literature

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Proton fingerprints portray molecular structures: enhanced description of the 1H NMR spectra of small molecules.

Napolitano José G JG Lankin David C DC McAlpine James B JB Niemitz Matthias M Korhonen Samuli-Petrus SP Chen Shao-Nong SN Pauli Guido F GF

The Journal of organic chemistry 20130906 19

The characteristic signals observed in NMR spectra encode essential information on the structure of small molecules. However, extracting all of this information from complex signal patterns is not trivial. This report demonstrates how computer-aided spectral analysis enables the complete interpretation of 1D (1)H NMR data. The effectiveness of this approach is illustrated with a set of organic molecules, for which replicas of their (1)H NMR spectra were generated. The potential impact of this me ...[more]

PMID: 24007197

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