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App to predict 1H NMR spectrum: draw a structure to see its spectrum
1H NMR
by Kirill Blinov
What is it about?
App to predict 1H NMR spectrum: draw a structure to see its spectrum. The accuracy of the algorithm is about 0.21 ppm (RMSD=0.31 ppm) obtained on a large independent dataset.
App Screenshots
App Store Description
App to predict 1H NMR spectrum: draw a structure to see its spectrum. The accuracy of the algorithm is about 0.21 ppm (RMSD=0.31 ppm) obtained on a large independent dataset.
- Instantly re-calculate the spectrum while changing the structure;
- 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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AppAdvice does not own this application and only provides images and links contained in the iTunes Search API, to help our users find the best apps to download. If you are the developer of this app and would like your information removed, please send a request to takedown@appadvice.com and your information will be removed.
