iPhone Screenshots
Description
Predict NMR spectra by drawing molecular structures. Adjust structures to instantly recalculate spectra. Store and sync predicted results across iOS devices and Mac. Email PDF reports. Zoom in on spectra and structures. Display chemical shift values.
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.