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1H NMR

By Kirill Blinov

This app is only available on the App Store for iOS devices.

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

What's New in Version 2.4

More accurate 3J H-H couplings prediction.

Screenshots

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1H NMR
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This app is designed for both iPhone and iPad
  • $99.99
  • Category: Productivity
  • Updated:
  • Version: 2.4
  • Size: 17.8 MB
  • Language: English
  • Seller:

Compatibility: Requires iOS 5.1.1 or later. Compatible with iPhone, iPad, and iPod touch.

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