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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...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
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| 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 |