App to predict 1H NMR spectrum: draw a structure to see its spectrum. The accuracy of the algorithm is about 0.21 ppm (RMSD=0.31 ppm) obtained on a large independent dataset.
- Instantly re-calculate the spectrum while changing the 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
More accurate 3J H-H couplings prediction.
- Kirill Blinov
- 17.8 MB
Requires iOS 5.1.1 or later. Compatible with iPhone, iPad, and iPod touch.
- Age Rating
- Rated 4+
- © 2013-2016 Molecule Apps
- In-App Purchases
- ¹³C 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.