Carrying out predictions of 1H, 13C, 19F, 31P, 15N, 17O and 29Si NMR spectra is very easy and intuitive with the Mnova NMRPredict Desktop plugin.
Just copy and paste your .mol or .sdf from ChemDraw, IsisDraw or ChemSketch, and right click on it to run the prediction.
To find out more read the How to simulate a spectrum from a molecular structure Training Resource.
NMRPredict Desktop will predict the NMR spectrum for the same nucleus as that of the experimental spectrum, on the same field and solvent (if available) and with the same linewidth, and will display it stacked with the experimental spectrum, for simple comparison. This is all done automatically when invoking the command, with no decisions or time consuming operations required from the user.
To find out more read the Predict and Compare Training Resource
The software calculate in the background a simulation of the spectrum of the molecular structure present in the spectral window, highlighting the expected chemical shifts when the user hovers the mouse over a proton or a carbon.
This tool will be very useful to help the user in the process of assigning 1D NMR spectra.
To find our more read the Predict & Highlight Training Resource.
You can visually confirm a proposed structure with a 2D NMR experiment such as HMQC or HSQC using a screening system.
The software will highlight, on the experimental HSQC, the areas were peaks are being predicted, using a traffic light system: green rectangle when there is a good match between experimental and predicted peaks, yellow if there is a match but with a significant error and a red rectangle when there is no match within the limits of the standard deviation of the prediction algorithms
Predict and Verify is an excellent tool for visual verification of 2D correlations, such as HSQC. To run this command, start with an experimental HSQC and a proposed structure. Run Predict and Verify and the software will highlight, on the experimental HSQC, the areas were peaks are being predicted, using a traffic light system: green rectangle when there is a good match between experimental and predicted peaks, yellow if there is a match but with a significant error and a red rectangle when there is no match within the limits of the standard deviation of the prediction algorithms.
To find our more read the Predict and Verify Training Resource.
Running predictions in NMRPredict Desktop could not be easier. The only input you need is a 2D molecular structure which you can Copy & Paste from ChemDraw, IsisDraw or ChemSketch, or which you can open from a .mol or .sdf file. Then, just select the nuclei you would like to predict.
NMRPredict Desktop has been developed partnering with Modgraph Consultants so the predictions are not just easy but also robust,. In addition, the plugin offers a choice of several different algorithms you can use to run your predictions, such as Neural Network, Increments methodology, CHARGE program, Best algorithm…
Running predictions in NMRPredict Desktop could not be easier. Whether you are using Predict and Verify, Predict and Compare, Predict and Highlight or simple predictions, just invoke one single command by right clicking on the molecule or via the menus and get the resulting prediction. No further user interaction is required.
Should you wish to change prediction options, such as use a specific 1H algorithm for 1H prediction, or change linewidth, solvent or display range, all these features are presented to the user in one single, simple dialog box, with picklists, for extremely easy changing of options.
Use the Neural Network system for the prediction of 13C-NMR spectra and the NMR tables (Increments methodology) of Professor Ernö Pretsch (ETH, Zurich) for a fast simulation mode of 1H and X-nuclei: 31P, 19F, 15N, 17O, 29Si NMR spectra, as well as the CHARGE program which offers 1H-NMR prediction based upon partial atomic charges and steric interactions.
CHARGE offers the first quantitative prediction of the proton chemical shifts of a variety of organic compounds. It works by first generating 3D conformers from a 2D structure through a choice of force fields and then predicting proton spectra for all the conformers. This feature works by looking at functional groups which have been parametrised by Professor Abraham.
Use the Best algorithm to predict your 1H-NMR spectra which is the result of the combined approach between the Increments and the Conformers algorithm that is capable of producing significantly improved proton NMR predictions for the data set upon which it has been tested down to below the 0.2 ppm target error.
If you want to find out more about how predictions are run you can read the presentation Jeff Seymour (Sales Manager from Modgraph Consultants) gave at our ENC User Meeting
