Orange NMR 2.4

App for predicting 13C and 1H NMR spectra allows users to visualize the spectrum by inputting a structure, with an algorithm offering an accuracy of approximately 1.9 ppm for 13C and 0.21 ppm for 1H (RMSD=3.4 and 0.31 ppm, respectively). The free version is limited to predicting structures with up to 12 heavy atoms, with the option to lift this constraint by purchasing additional licenses.

• Real-time recalculations of the spectrum when modifying the structure
• Predicted spectra are saved in iCloud for seamless synchronization across all iOS devices and the Mac version available at itunes.apple.com/app/orange-nmr/id680184249
• Emailing of a PDF report
• Zoom functionality available for both the spectrum and structure, particularly beneficial for iPhone users
• Capability to display chemical shift values directly on the structure
• Intuitive and uncluttered interface

The predictive algorithm was developed by K. A. Blinov, E. D. Smurnyy, T. S. Churanova, M. E. Elyashberg, and A. J. Williams as outlined in Chemometrics and Intelligent Laboratory Systems 2009, Volume 97, page 91.