Screenshots

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

Version 2.4

More accurate 3J H-H couplings prediction.

Information

Seller
Kirill Blinov
Size
17.8 MB
Category
Productivity
Compatibility

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

Languages

English

Age Rating
Rated 4+
Copyright
© 2013-2016 Molecule Apps
Price
$99.99
In-App Purchases
  1. ¹³C NMR Prediction $99.99
  2. 2 NMR Predictions $0.99
  3. 5 NMR Predictions $1.99

Supports

  • Family Sharing

    With Family Sharing set up, up to six family members can use this app.

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