Multiplet Manager

The user will be able to set the multiplet parameters by double clicking on the magenta square (shortcut: Shift+J) containing the multiplet information.

This will display the 'Multiplet Manager' dialog box, where you will be able to modify the multiplet limits, the type (compound, solvent, impurity, artifact, reference...) as well as to normalize the values or report the multiplets just by clicking on the applicable button .

Since Mnova 14.3.0 there is a new method to do first order multiplet analysis by deconvolution, to calculate the multiplicity of 1D NMR signals as well as the coupling constants. It can provide the list of scalar coupling constants from complex multiplet structures and has been implemented as an alternative analyser of multiplets when the multiplet structure is not identified (resulting to "m") by the default Mnova analyser

The deconvolution method is available from the Multiplet manager dialog, under the option "recalculate J list". Clicking on this button will display a dialog with two options:

Here you can find an example where the deconvolution method was able to resolve two multiplets which were undefined by the default method:

You can manually add multiplets using different integration calculation methods (Sum, Edited Sum and Peaks). To avoid misunderstandings in the integration results, you can track the method used in each multiplet. This will be displayed in the Multiplet Manager, where there is an option to recalculate each integral/multiplet with ability to choose the integration method in each case.

A similar option can be found under the Analysis/Multiplets menu.

From the multiplet manager, you will be able to change the name, class (you can add new classes to the drop down menu just by typing the name and pushing Enter key), the coupling constant tolerance, limit and the color of the multiplet box. Please bear in mind that if the class of the multiplet is called 'mx' (being x any letter); the multiplet will be reported as a chemical shift instead of the multiplet range.

Here you can see the difference:

The number of hydrogens (Nuclides) will be rounded (up or down) by default with respect to the multiplet integral value (which in this case corresponds with the area under the multiplet range, not with the area under the integral curve).

Bear in mind that, integrals and multiplets are two independent lists, so you can change the nuclides (or multiplet) value, without affecting to the integration.

Click on the applicable icon of the 'Multiplet Manager' dialog box to import the integral normalization values.

Clicking on the 'Auto' button of the 'Multiplet Manager' dialog box will display the 'Nuclides Count dialog box'. From this window, you will be able to select the total number of nuclides of the spectrum (nine hydrogens in the example below) and apply it to the spectrum.

From the multiplet manager dialog box, you can delete a multiplet by clicking on the 'Delete' button or navigate through the multiplets by using the 'Previous' or 'Next' buttons

From this dialog box, you can also "add multiplet peak" (if you pick a peak twice with this feature, the peak will be removed) or delete undesired peaks by using the applicable icons.

Once you click on this icon , you will see the applicable label above each peak of the multiplet, indicating the name of the multiplet:

Clicking on this button will allow you to select two points in the spectrum and the difference between them in Hz will be added to the J list.

Mnova offers the possibility of displaying the corresponding synthetic multiplet built using these calculated J couplings. This is a useful tool to check whether the values calculated by Mnova using first order rules actually match the experimental multiplet. In order to show the synthetic multiplet, just check the button highlighted in red in the figure below. The program will automatically create a synthetic multiplet with a light red color as background.

Double clicking on a 2D multiplet box will also display the 'Multiplet Manager' dialog box:

By default the 'Auto' box is checked; in this case the center of the multiplet depends on the multiplet peaks, and the horizontal and vertical shifts appear as disabled in the widget. If you uncheck the box, you can edit the horizontal and vertical multiplet shifts (very useful for overcrowded regions). The multiplet "center" will be updated according to these values.