By Kirill Blinov
This app is only available on the App Store for iOS devices.
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
What's New in Version 2.4
More accurate 3J H-H couplings prediction.
- Category: Productivity
- Updated: Aug 07, 2016
- Version: 2.4
- Size: 17.8 MB
- Language: English
- Seller: Kirill Blinov
- © 2013-2016 Molecule Apps
Compatibility: Requires iOS 5.1.1 or later. Compatible with iPhone, iPad, and iPod touch.