App to predict 13C NMR spectrum: draw a structure to see its spectrum. The accuracy of the algorithm is about 1.9 ppm (RMSD=3.4 ppm).
- Instantly re-calculate spectrum while changing structure;
- Predicted spectra stored in iCloud and synchronised among all iOS devices and Mac version (itunes.apple.com/app/13c-nmr/id660721455)
- 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 derived by:
K. A. Blinov, E. D. Smurnyy, T. S. Churanova, M. E. Elyashberg, A. J. Williams, Chemom. Intell. Lab. Syst. 2009, 97, 91