Orange NMR

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