13C NMR 1.0
Device: Mac OS
Category: Education
Price: Free, Version: 1.0 (iTunes)
Description:Free for limited time!
App to predict 13C NMR spectrum: draw a structure to see its spectrum. The accuracy of the algorithm is less than 2.0 ppm (RMSD=3.5 ppm).
- Draw chemical structure;
- Instantly re-calculate spectrum while changing structure;
- Exchange data with mobile devices via iCloud;
- Print report;
- Zoom in spectrum;
- 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
13C NMR