All NMR

Fast and accurate NMR spectra prediction.

App to predict ¹³C and ¹H NMR spectra: draw a structure to see its spectra. The accuracy (Mean Average Error) of the algorithm is about 1.5 ppm for ¹³C and 0.21 ppm for ¹H (RMSE = 2.8 and 0.31 ppm correspondingly).

• Instantly re-calculate spectra while changing structure;
• Predicted spectra stored in iCloud and synchronised among all iOS devices and Mac version;
• Email PDF report;
• Zoom in spectrum;
• Zoom in structure (important for iPhone users);
• Option to display chemical shift values on structure;
• Simple clean interface.

The prediction algorithm is a combination of neural network and spheric codes based algorithms.