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
More accurate 3J H-H couplings prediction.
Ratings and Reviews
- Kirill Blinov
- 17.9 MB
Requires iOS 5.1.1 or later. Compatible with iPhone, iPad, and iPod touch.
- Age Rating
- Rated 4+
- © Molecule Apps 2013-2016
- In-App Purchases
- ¹H NMR Prediction $99.99
- 2 NMR Predictions $0.99
- 5 NMR Predictions $1.99
With Family Sharing set up, up to six family members can use this app.