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Interprétation automatique des spectres de RMN de petites molécules organiques en solution : principe et exemples

Abstract : The interpretation of nuclear magnetic resonance (NMR) spectra of small organic molecules in solution is first considered as the method of extracting the chemical shifts and scalar coupling constant spectral parameters from 1H spectra, and then as the means of establishing relationships between spectra and the structure of small organic molecules. Hence, this approach is an useful tool for symplifying the NMR analysis. In this article, the analytical strategies for the data extraction and the spectral interpretation are discussed, concommitantly with the description of the relationships between the NMR spectra and the molecular structures considered for computer-assisted structure verification and structure elucidation (CASA, CCASA, COCOON, LSD, PERCH, SENECA softwares, …).
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https://hal.univ-reims.fr/hal-03484120
Contributor : Jean-Marc Nuzillard Connect in order to contact the contributor
Submitted on : Thursday, December 16, 2021 - 7:06:12 PM
Last modification on : Tuesday, January 4, 2022 - 10:24:10 AM
Long-term archiving on: : Thursday, March 17, 2022 - 8:00:27 PM

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Jean-Marc Nuzillard, Bertrand Plainchont. Interprétation automatique des spectres de RMN de petites molécules organiques en solution : principe et exemples. Spectra Analyse, PCI, 2015. ⟨hal-03484120⟩

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