All NMR
NMR spectra prediction
Free · Designed for iPad
Fast and accurate NMR spectra prediction.
App to predict ¹³C and ¹H NMR spectra: draw a structure to see its spectra. The accuracy (Mean Average Error) of the algorithm is about 1.5 ppm for ¹³C and 0.21 ppm for ¹H (RMSE = 2.8 and 0.31 ppm correspondingly).
- Instantly re-calculate spectra while changing structure;
- Predicted spectra stored in iCloud and synchronised among all iOS devices and Mac version;
- 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 a combination of neural network and spheric codes based algorithms.
Ratings & Reviews
New algorithm of ¹³C chemical shifts prediction added. Prediction accuracy improved to 1.5 ppm MAE and 2.8 ppm RMSE.
The developer, Kirill Blinov, indicated that the app’s privacy practices may include handling of data as described below. For more information, see the developer’s privacy policy .
Data Not Collected
The developer does not collect any data from this app.
Accessibility
The developer has not yet indicated which accessibility features this app supports. Learn More
Information
- Seller
- Kirill Blinov
- Size
- 149.6 MB
- Category
- Education
- Compatibility
Requires iOS 12.0 or later.
- iPhone
Requires iOS 12.0 or later. - iPad
Requires iPadOS 12.0 or later. - iPod touch
Requires iOS 12.0 or later. - Mac
Requires macOS 11.0 or later and a Mac with Apple M1 chip or later. - Apple Vision
Requires visionOS 1.0 or later.
- Languages
- English
- Age Rating
4+
- 4+
- Copyright
- © Molecule Apps 2014-2025