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À propos de : Validation of Structural Proposals by Substructure Analysis and 13C NMR ChemicalShift Prediction        

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  • Validation of Structural Proposals by Substructure Analysis and 13C NMR ChemicalShift Prediction
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  • The 2D NMR-guided computer program Cocon can be extremely valuable for the constitutional analysis ofunknown compounds, if its results are evaluated by neural network-assisted 13C NMR chemical shift andsubstructure analyses. As instructive examples, data sets of four differently complex marine natural productswere thoroughly investigated. As a significant step towards a true automated structure elucidation, it isshown that the primary Cocon output can be safely diminished to less than 1% of its original size withoutlosing the correct structural proposal.
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