For iPad, iPhone and Mac.
Get instant 13C NMR spectrum while drawing a chemical structure.
Current prediction accuracy is about 1.9 ppm average deviation and 3.4 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