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. - 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 mobile version is available in App Store: http://itunes.apple.com/app/nmr-prediction/id662859811 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