Prediction

The handling of molecular structures within Mnova also allows the user to carry out spectral predictions. Although the process described here could be applied to predictions by means of any commercially available or in-house prediction package, currently Mnova will carry out predictions by using the prediction application NMRPredict, by Modgraph Consultants Ltd and our own Mestrelab Predictor.

NMR Prediction in Mnova follows the concept of “unity creates strength”. The basic idea is to combine several predictors together to get a better predictive power. We have borrowed from the field of Machine Learning the term "ensemble" to define this new prediction procedure and we have written about it in this article, “Ensemble NMR Prediction” , where some results using 13C NMR data are given.

lightbulb

A few notes on NMR Prediction

✓Our intention is for Mnova to support predictions with a range of prediction packages as wide as possible.

✓Currently, predictions can be carried out by using NMRPredict, the prediction software by Modgraph Consultants Ltd or our Mestrelab Predictor. An evaluation version of NMRPredict can be downloaded from http://www.modgraph.co.uk

✓NMRPredict comes into two different flavours:

NMRPredict Desktop

NMRPredict server-based

✓Customers who have their own in-house prediction package are welcome to contact us to discuss a similar, seamless integration of their own prediction package. Please write to us at support@mestrelab.com.

✓Please note that NMRPredict server is a different software package to Mnova and therefore, in order to carry out predictions via this package, a license of NMRPredict server must be held separately, once the NMRPredict evaluation has expired.

Mnova incorporates a fast simulation mode of 1H, 13C and X-nuclei (11B, 15N, 17O, 19F, 29Si, 31P ) NMR spectra, called NMRPredict.

1H, 13C and 29Si (0.00 ppm, TMS); 11B (0.00 ppm, BF3.Et2O); 15N (0.00 ppm, NH3); 17O (0.00 ppm, Water); 19F (0.00 ppm CF3COOH); 31P (0.00 ppm, H3PO4),

You can change the references by editing the file named "CSEARCH.REF" stored in the Mnova installation folder:

C:\Program Files (x86)\Mestrelab Research S.L\MestReNova\NMRPredict\csearchho3abhijmab

The path to the file in Mac is /Applications/MestReNova.app/Contents/MacOS/NMRPredict/csearchho3abfhijkmab/CSEARCH.REF

For example, The F19 is referenced CF3COOH. To change the reference, you will need to delete these lines (in the CSEARCH.REF file above):

This application does not need to connect itself to a server for the spectra prediction. Besides, it makes uses of the fastest prediction algorithms (Neural Network, Charge, Increments and Best) implemented into NMRPredict.