Accurate prediction of 1H and 13C NMR spectra from a chemical structure.
Prediction of chemical shifts of other nuclides is also available.
Mnova NMR Predict: 45-day FREE trial
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Help & Resources
13C NMR Prediction
Prediction of 13C NMR chemical shifts is carried out in Mnova NMRPredict using two different procedures which are then combined by means of the so called ‘Best’ prediction.
The first one is a chemical shift prediction orientated database. This is done with an extended HOSE code method (Hierarchically Ordered Spherical of Environment). It consists of a one dimensional coding of the chemical environment of each carbon atom. The HOSE code approach works very well for query structures that are well represented in the reference collection. Starting from the atom of interest, all atoms bonded directly to this atom (first sphere), over two bonds (second sphere) – and so on – are coded using characters which define atom types, bond types, ring closures, and spheres.
‘Best’ prediction also uses a Neural Network algorithm which is more error tolerant than the HOSE code approach. It gives more accurate results when the query atom is not represented in the database.
1H NMR prediction
This prediction follows a similar approach to the case of 13C spectra. First, a prediction algorithm that is based on tabulated chemical shifts for classes of structures, corrected with additive contributions from neighboring functional groups or substructures, is carried out. These substructures provide the base value of a final predicted chemical shift. Furthermore, a complementary prediction approach based upon partial atomic charges and steric interactions is also performed.
This algorithm, named CHARGE, is a composite program made up of a neural network based approach for the one-, two- and three-bond substituent effects plus a theoretical calculation of the long range effects of substituents. This method requires first the generation of 3D conformers from a 2D structure so the individual spectra of all conformers are predicted. Finally, an average predicted spectrum is calculated (employing a Boltzmann weighted average of the shifts calculated for all low-energy conformers).
1H NMR ‘Best‘ prediction analyses the individual chemical shifts from the two complementary methods to give a single, unified predicted chemical shift.
Academic, Government & Industrial
- Pharmaceutical, chemical and food industries and QC environments
- Research and NMR teaching in Academia
- Suitable for individual users, research groups as well as large institutions and companies