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
More accurate 3J H-H couplings prediction.
Ratings and ReviewsSee All
Hands down the most amazing app I have purchased in 2018. Here I am learning spectroscopy in OChem and I stumbled upon this mesmerizing app. Not only can I now go to sleep with ease, but now I can maybe not fail organic chemistry. Thank you so much to the developers for making a positive impact on my life. Best,
-a struggling college student
Easy to use
Easy to use. The molecules I put in gave the correct results.
About What you'd expect
App is initially free, but the payment is disappointing. Would be a 5-star app if it let you use more complex molecules for free.
Still kind of impressive to have this on iOS though.
- Kirill Blinov
- 17.9 MB
Requires iOS 5.1.1 or later. Compatible with iPhone, iPad, and iPod touch.
- Age Rating
- © Molecule Apps 2013-2016
- In-App Purchases
- 10 NMR Predictions $2.99
- 2 NMR Predictions $0.99
- 5 NMR Predictions $1.99
With Family Sharing set up, up to six family members can use this app.