NMRPredict Desktop: 1H and 13C Predictions within Mnova

  [23/01/2009] NMRPredict Desktop - Released 23rd December 2008

Mnova 5.3.0 incorporates many new features and bug fixes, both in the NMR and NMRPredict Desktop plugins.This is a summary of the new features for the NMRPredict Desktop (you can se all new features on MNova What's New):

• X-Nuclei Predictions (15N, 17O, 19F, 29Si, 31P)
• Calculation of heteronuclear (HF, HP, CF and CP) couplings
• Ability to add new J to prediction
• Show assignments on tops of predicted peaks

NMRPredict Desktop is fully integrated within the Mnova Graphical User Interface, and therefore allows the user to easily compare predicted spectra with experimentally acquired data, taking full advantage of the many graphical display features available in Mnova. This fully integrated plugin of Mnova can be downloaded and installed with Mnova, although licenses must be purchased separately. 

• In 13C prediction, the software runs the Neural Network Algorithm
• For 1H, the user has a choice to use functional group parametrization or increments.
• For 1H prediction, a full quantum mechanics calculation is performed to simulate the spectra, so the result is a real spectrum instead of first order approximations, independently of the size of the spin system!
• Watch in real time the effects of changing chemical shifts, J values or spectrometer frequency.

13C NMR Prediction:

• Predictions use an advanced Neural Network which has been trained in C13 NMR
• The Neural Network predictions are able to differentiate based on the stereochemistry in the query molecule
• Predictions are usually accurate to at least 2.5 ppm

1H NMR Prediction

• Predictions can be made based on parametised 3D functional groups.  You enter a 2D molecule and the program automatically generates a 3D molecule which is used during prediction
• Predictions can also be made using the traditional increments approach
• With both prediction methods coupling constants are also calculated and used for the generation of the predicted spectrum

Synthesize

• Generate full quantum mechanics spectra void of 1st order approximations
• Watch your spectrum change when you change linewidth and spectrometer frequency

Display:

• Watch assignments on your molecule as you hover over the spectrum, and viceversa
• Generate tables with all spectral information
• Easily copy tables to clipboard

1. use of the purchased version of MestReNova NMRPredict Desktop plugin indefinitely for the purposes outlined in the license agreement by the Maximum Permitted Number of Users at the site outlined in the licence agreement
2. All minor & major updates and free technical support throughout the one year period after purchase
3. After the one year period from the original purchase, update packages can be purchased at 20% of the current cost of the equivalent licence. These will include all minor and major updates throughout the one year period after purchase and free technical support for one year. In subsequent years, the price of the update packages may be increased by no more than the Spanish Retail Price Index.

1. Use of the purchased version of MestReNova NMRPredict Desktop plugin for one year (renewable each year) from the date of purchase for the purposes outlined in the license agreement by the Maximum Permitted Number of Users at the site outlined in the license agreement
2. As long as the license is current, all updates, upgrades, and technical support are free.

1. free technical support for one year from purchase
2. all minor and major updates throughout the one year period after purchase
3. after the one year period from the original purchase, update packages can be purchased at 20% of the current cost of the equivalent licence. These will include all minor and major updates throughout the one year period after purchase and free technical support for one year.
4. Use of the Mnova NMRPredict Desktop plugin indefinitely, installed on a server, by an unlimited number of users provided that the number of simultaneous users does not exceed at any time the number of seats for which license has been granted

1. Annual licenses are offered at a reduced per-user cost (as compared to perpetual licenses) giving you the right to use the software for one year (renewable each year).
2. As long as the license is current, all updates, upgrades, and technical support are free.
3. Use of the Mnova NMRPredict plugin for one year, installed on a server, by an unlimited number of users provided that the number of simultaneous users does not exceed at any time the number of seats for which license has been granted