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Mnova 8.0 is a major release, with very significant new functionality, plugins, and important changes to many functions in the program, designed to deliver greatly improved results.
This document will cover.
The new Mnova Verify module for Automatic Structure Verifiaction
Improvements to the NMR plugin, including assignments, peaks and multiplet analysis.
Improvements to MS plugin which can now extract UV spectra
Mnova provides a very simple interface to automatically assign your molecules to the applicable 1H-NMR spectrum. Mnova will automatically run a multiplet analysis and will fully assign your spectrum to the corresponding molecular structure *Please note that this feature needs a license of the Mnova NMR and Modgraph NMRPRedict Desktop plugins
2. Feature to swap assignment
It will be possible to swap assignments if previously they were wrongly assigned as illustrated in the figure below, where assignments (3) and (6) must be swapped.
3. Capability to assign to several compounds It will be possible to assign the same spectrum to different compounds in a mixture and to select a different color for the assignments of each compound. In the example below the assignments labels of the quinine appears in blue and the assignments labels of the EtOAc are showed in green:
4. Capability to change atom labels and numbering from the Assignment Table
It will be possible to change the label of a -CH2 group, just by double clicking on the applicable ‘atom cell’.
You can also change the atom number by double clicking on the applicable atom cell.
5. Export Assignments as ASCII
It will be possible to export the assignments as an ASCII file, just by following the menu ‘File/Save As/Script: Assignments’
1- Capability to select the compound for each peak
You will be able to select the compound for each peak from the Peaks Table or by right clicking on the Peak label and selecting ‘Set Peak Compound’
2- Capability to show Peaks Table only for a given compound
If the spectrum contains peaks belonging to more than one compound, we can show only the peaks assigned to one of them (by using the ‘Filter’ button):
3- Capability to create a synthetic spectrum from the Peaks table
The ‘New spectrum’ button will generate a synthetic spectrum from the selected peaks in the table or for all the peaks shown in the table if there is no selection.
4- Capability to merge peaks
It will be possible to merge peaks (very useful for 2D) just by selecting the applicable option in the Peak Picking scroll down menu and clicking and dragging on your spectrum.
5- Capability to edit Peak Type at the multiplet level
Right clicking on the multiplet box will allow you to change the ‘Peak Type’ (from compound to impurity, solvent, artifact, etc) or to assign the peaks inside the multiplet to a specific compound
6- Fit to the highest compound
This new feature will adjust the display of spectral intensity in both 1D and 2D spectra so that the strongest compound signal is optimally displayed (discarding solvent or impurity peaks)
7 -Improvement in the Absolute Referencing Dialog box.
All spectra are now automatically checked
1- Capability to export multiplets into spin simulation module
The table of multiplets can be used for the simulation of a synthetic spectrum.
2- Converter to simulate spectra from lists of multiplets in XML format.
It will be also possible to synthesize a spectrum, just by loading a XML file with information about the multiplets.
3- Display multiplet boxes for a specific compound only
If the spectrum contains peaks belonging to more than one compound, we can show only the peaks assigned to one of them by filtering the desired peaks in the Peaks Table. Checking the ‘Follow Peak Visibility rules’ box will allow you to show only the multiplet boxes applicable to those visible peaks.
4- Display the Multiplets Integrals by default
The multiplet integrals curves are shown by default in Mnova 8
1- Capability to drag&drop 1D spectra over a 2D dataset to use them as external traces
It will be possible to drag and drop any currently opened 1D-NMR spectrum to a 2D NMR dataset in order to get them as traces. Here you can see how the page number 1, containing a 1H dataset is dropped to the HSQC to get the horizontal trace:
The same can be done with the page 2 (containing a 13C spectrum) to get the vertical trace:
2- Automatic Referencing of 2D spectra with 1H external traces
It is possible to automatically reference a 2D-NMR spectrum directly with the 1H external trace, from the ‘Setup Traces’ dialog box:
1- New Whitening phase correction algorithm for 1D NMR datasets
Mnova incorporates a new method for fully automated phasing of Fourier transform NMR spectra based on a combination of the whitening and the metabonomics method.
2- Ability to customize default phase correction method
You can select by default an automatic phase correction made by Mnova or to use the phase correction imported from the NMR spectrometer.
3- Spectrum resolution added to ‘Info View’ window of Crosshair
The Crosshair window will show the spectrum resolution:
4- Add class column in the Stacked Spectra and Parameters table
In the context of metabolomics, you would need to classify the stacked spectra by specifying a class in the ‘Stacked Spectra Table’.
5- Capability to select/deselect available series on a graph plot.
Right clicking on the Data Analysis Graphic, will allow you to update the graph after having made changes in the Stacked Spectra Table or directly on the stacked spectra (very useful, for example if you invert the order of the spectra). If you have more than one curve on the Data Analysis Graphic, you will be able to select/deselect available “series” (curves) on the plot.
6- Import XY data (txt and csv format) into Data Analysis
It will be possible to fill the Data Analysis panel just by loading the XY data in txt or csv format
7- Capability to guess the kinetic reaction order
Mnova will try to guess the order of the reaction, fitting the data to standard equations and comparing the mean square error.
8- ‘Average Sum’ mode for the binning
The ‘Average Sum’ will divide the sum by the number of points on the bin
9- Capability to show the baseline from the Properties dialog box
It will be possible to draw the baseline by selecting the applicable option in the ‘Properties/Grid’ dialog box (very useful if you have removed the vertical scale):
10- Ability to use imported or automatic Apodization values
From the preferences menu, the user will have the capability to import the apodization and baseline correction made on the spectrometer
Using the crosshair mode and clicking on a UV chromatogram while maintaining Alt pressed, will display the UV spectrum for the clicked retention time.
For some technical reasons, the TIC peaks can be delayed compared to the UV peaks. This feature will re-calibrate the chromatograms so that the peaks match across them. You will only need to click on a peak in the selected chromatogram and enter the new value to change the X scale (time).
Similarly to the existing chromatogram subtraction, there is a new script for UV subtraction which will subtract a background UV chromatogram from a foreground one.
If your spectrum has more than one compound, you can run peak searches of only one of the compounds:
If your document contains more than one compound and several molecules are selected for saving, a warning message will be displayed:
When the user chooses to continue, several records (one for each selected molecule) are created in the database and each of the records will contain all of the selected spectra.
Molecule fields (Molecule name, label, list of aliases) are accessible by scripting Improvement to the Database Preview dialog Objects saved in Mnova DB are associated with its page number
Mnova 8 incorporates a basic ‘Molecules Editor’ which will be improved in the forthcoming versions of the software
This new table will show all the molecules present in the document, with information about the chemical formula and molecular weight, name, label, description, color, etc. You can copy any molecule from this table to another page just by selecting it and clicking on the ‘Report’ button.
Please bear in mind that the information about predictions and assignments is linked to the molecule and will be kept after having pasted it to another slide. Clicking on the ‘Add’ button of the table, will allow you to add a new ‘unknown structure’, very useful to start assignments of unknown compounds.
3D molecules are linked to spectral data
A link between the atoms of a molecule in the 3D display to the spectral data has been established (useful to display assignments for example).
It will be possible to show the stereodescriptors from the context menu