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An automated framework for NMR chemical shift calculations of small organic molecules

When using nuclear magnetic resonance (NMR) to assist in chemical identification in complex samples, researchers commonly rely on databases for chemical shift spectra. However, authentic standards are typically depended upon to build libraries experimentally. Considering complex biological samples,...

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Detalhes bibliográficos
Publicado no:J Cheminform
Main Authors: Yesiltepe, Yasemin, Nuñez, Jamie R., Colby, Sean M., Thomas, Dennis G., Borkum, Mark I., Reardon, Patrick N., Washton, Nancy M., Metz, Thomas O., Teeguarden, Justin G., Govind, Niranjan, Renslow, Ryan S.
Formato: Artigo
Idioma:Inglês
Publicado em: Springer International Publishing 2018
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6755567/
https://ncbi.nlm.nih.gov/pubmed/30367288
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-018-0305-8
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