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Apple
Ratings
9
Rating
4.6 · 9 ratings
Version
2.4
Last updated 08/09/2016

#287,450 of 719,896 by ratings on Apple · #23,263 of 72,290 in Education

First seen by this census 09/05/2026 — the store does not publish a creation date

Last updated 08/09/2016

Tracked since 09/05/2026

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Category: Education

Description

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

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Growth

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History

Tracking since 09/05/2026. History accumulates as changes are observed — check back soon.