Molecule Apps

Orange NMR App Icon

NMR Spectra Prediction (Orange NMR App)

For iPad, iPhone and Mac.

Get instant 1H and 13C NMR spectra while drawing a chemical structure. The accuracy of the algorithm is about 1.9 ppm for 13C and 0.21 ppm for 1H (RMSD=3.4 and 0.31 ppm correspondingly). The number of heavy atoms in structure to predict for free is restricted to 12.

- 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