App to predict 13C and 1H NMR spectra: draw a structure to see its spectra. 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).
- 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 derived by:
K. A. Blinov, E. D. Smurnyy, T. S. Churanova, M. E. Elyashberg, A. J. Williams, Chemom. Intell. Lab. Syst. 2009, 97, 91
More accurate 3J H-H couplings prediction.
Ratings and Reviews
With Family Sharing set up, up to six family members can use this app.