NMR Prediction
Detailed App Info:
Application Description
App to predict 13C NMR spectrum: draw a structure to see its spectrum. The accuracy of the algorithm is about 2.0 ppm (RMSD=3.5 ppm).
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 (permanent licence or monthly subscription).
- Instantly re-calculate spectrum while changing structure;
- 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
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 (permanent licence or monthly subscription).
- Instantly re-calculate spectrum while changing structure;
- 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
Requirements
Your mobile device must have at least 3.95 MB of space to download and install NMR Prediction app. NMR Prediction is available on iTunes for $0.00
If you have any problems with installation or in-app purchase, found bugs, questions, comments about this application, you can visit the official website of Kirill Blinov at http://www.moleculeapps.com/CarbonPrediction.html.
Copyright © Molecule Apps 2013
