By Kirill Blinov
This app is only available on the App Store for iOS devices.
App to predict 13C and 1H NMR spectra: draw a structure to see its spectrum. 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 atoms. This restriction can be removed by purchasing additional licenses.
- 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/orange-nmr/id680184249);
- 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
What's New in Version 2.4
More accurate 3J H-H couplings prediction.
Customers Also Bought
- Category: Education
- Updated: Aug 09, 2016
- Version: 2.4
- Size: 17.8 MB
- Language: English
- Seller: Kirill Blinov
- © Molecule Apps 2013-2016
Compatibility: Requires iOS 5.1.1 or later. Compatible with iPhone, iPad, and iPod touch.
Top In-App Purchases
- 10 NMR Predictions$2.99
- 2 NMR Predictions$0.99
- 5 NMR Predictions$1.99
- 1H NMR Prediction$99.99