Molecule Apps

1H NMR Prediction App Icon

1H NMR Spectra Prediction App

For iPad, iPhone and Mac.

Get instant 1H NMR spectrum while drawing a chemical structure.
Current prediction accuracy is about 0.21 ppm average deviation and 0.31 ppm RMSD.

- Instant re-calculation of the spectrum while changing the structure;
- Automatic sharing of calculation result across all devices via iCloud;
- Option to display chemical shift values on a structure;
- Zoom in spectrum and structure;
- Print or email report;
- Copy/Paste the structure and calculated spectra as a hi-res bitmap to other iPad apps;

The prediction algorithm is derived on:
K. A. Blinov, E. D. Smurnyy, T. S. Churanova, M. E. Elyashberg, A. J. Williams, Chemom. Intell. Lab. Syst. 2009, 97, 91