Database Independent Automated Structure Elucidation of Organic Molecules Based on IR, (1)H NMR, (13)C NMR, and MS Data

[Image: see text] Herein, we report a computational algorithm that follows a spectroscopist-driven elucidation process of the structure of an organic molecule based on IR, (1)H and (13)C NMR, and MS tabular data. The algorithm is independent from database searching and is based on a bottom-up approa...

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Detalles Bibliográficos
Autores principales: Pesek, Matevž, Juvan, Andraž, Jakoš, Jure, Košmrlj, Janez, Marolt, Matija, Gazvoda, Martin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7903418/
https://www.ncbi.nlm.nih.gov/pubmed/33378192
http://dx.doi.org/10.1021/acs.jcim.0c01332

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7903418/
https://www.ncbi.nlm.nih.gov/pubmed/33378192
http://dx.doi.org/10.1021/acs.jcim.0c01332

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