Bayesian probabilistic assignment of chemical shifts in organic solids
Manuel Cordova, M. Balodis, Bruno Simões de Almeida, Michele Ceriotti, Lyndon Emsley
Abstract
H assignment of 11 molecular solids with experimental shifts and benchmarked on 100 crystals using predicted shifts. The correct assignment was found among the two most probable assignments in more than 80% of cases.
Topics & Concepts
Probabilistic logicBayesian probabilityComputer scienceArtificial intelligenceAdvanced NMR Techniques and ApplicationsChemical Thermodynamics and Molecular StructureLanthanide and Transition Metal Complexes