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Rapid prediction of NMR spectral properties with quantified uncertainty
Accurate calculation of specific spectral properties for NMR is an important step for molecular structure elucidation. Here we report the development of a novel machine learning technique for accurately predicting chemical shifts of both [Formula: see text] and [Formula: see text] nuclei which ex...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6684566/ https://www.ncbi.nlm.nih.gov/pubmed/31388784 http://dx.doi.org/10.1186/s13321-019-0374-3 |