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- W2020787299 abstract "A novel approach for the prediction of the 13C NMR spectrum of a given structure using a new algorithm of increment calculation [optimized prediction of spectra using increments (OPSI)] is presented. The algorithm is based on substructure search strategies starting from the parent ring system and taking into account all possible combinations of partial structures to generate the given target structure. This scheme allows the prediction of the 13C NMR spectrum of any polysubstituted ring system without predefined parameter tables or already prepared substructure / subspectrum files using always the complete information content of a large database. Stereochemical influences are automatically detected and used for the calculation; furthermore, expectation ranges and standard deviations for each shift value can be obtained." @default.
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- W2020787299 modified "2023-09-26" @default.
- W2020787299 title "Optimized prediction of 13C NMR spectra using increments" @default.
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