Bayesian probabilistic assignment of chemical shifts in organic solids.
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ABSTRACT:
SUBMITTER: Cordova M
PROVIDER: S-EPMC8626066 | biostudies-literature | 2021 Nov
REPOSITORIES: biostudies-literature
Publications
Bayesian probabilistic assignment of chemical shifts in organic solids.
Cordova Manuel M Balodis Martins M Simões de Almeida Bruno B Ceriotti Michele M Emsley Lyndon L
Science advances 20211126 48
A prerequisite for NMR studies of organic materials is assigning each experimental chemical shift to a set of geometrically equivalent nuclei. Obtaining the assignment experimentally can be challenging and typically requires time-consuming multidimensional correlation experiments. An alternative solution for determining the assignment involves statistical analysis of experimental chemical shift databases, but no such database exists for molecular solids. Here, by combining the Cambridge Structur ...[more]
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