What’s new in Mnova 6.2.0

Mnova NMR

New Features

New Options for the Data Analysis tool. The Data Analysis feature has been highly enhanced.

• It is now possible to exclude points from the left and right edges of the graph…

• … or to disable points either directly from the XY graph or from the table:

• The user can change the shape of the selection feature in order to take into account the peaks movements (which is a complement to the new automatic alignment algorithm for arrayed datasets (very useful for kinetics or reaction monitoring experiments by NMR).

• Here you can see the effect of the application of the new alignment algorithm

Enhancements in the stack feature

• New way to normalize the traces of a stacked plot. Just check the box of the trace that you want to modify and click on the ‘Multiply’ or Divide’ buttons of the dialog box

• Ability to hide any number of spectra in an arrayed item. To hide any of the traces, just uncheck the left check boxes of the ‘Setup Arrayed Table’:

From this table, you can also easily sort the traces just by clicking on the number of the spectrum for which you want to change the location and dragging to the desired location

• Capability to show decimated stacked plots. This option is very useful when the number of stacked spectra is very large, slowing down the plotting and not showing relevant information.

Here you can see an example; showing the result of a R-M experiment consisting of 700 spectra, and how the dataset will look like after decimation:

• Multiple spectral selection is allowed.

Mnova includes a powerful and easy to use multiple spectral selection mode, which allows the user to optimize the processing of groups of spectra by selecting a bunch of spectra and applying any processing. Multiple spectra selection can be done either graphically from the stack or directly from a table.

Enhancements in the Multiplet Analysis feature.

• Capability to sort the multiplets in ascending order from the GUI and new journal templates

It is now possible to sort the multiplets in acending order just by checking the applicable box of the Multiplet Report dialog box. As you can see there are many new journal templates by default:

• Manual multiplet analysis with peaks threshold

This new feature will allow you to select the peak threshold for your multiplet analysis

• Capability to show all degenerated coupling constants in the multiplet report

It is possible to show all degenerated coupling constants by just unchecking the option ‘Reduce J List’ to show all the J values.

• Capability to report some multiplets as ranges and other as shifts.

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:

• Capability to report Multiplets from the Multiplet Manager dialog box

A new button to report multiplets has been added in the Multiplet Manager dialog box

• Capability to report only compound peaks

It is now possible to generate only compound peak reports (without impurities or solvents peaks)

New automatic Phase Correction algorithm with Baseline optimization

Manual zoom in Diffussion scale

• It is now possible to manual zoom in the diffusion scale:

Ability to modify the intensity of the traces without needing the scroll wheel.

• You will not never need a mouse with scroll wheel to increase the intensity of your “D traces, just use the shortcut ‘Ctrl+Shift+Up/Down’ for the horizontal trace and ‘Ctrl+Shift+Left/Right’ for the vertical one.

Ability to set values with 4 decimals in the Predefined Regions Integration

• It is possible to select predefined integral regions with 4 decimals (in the previous versions you could only use 3 decimals).

Ability to automatically import any number of spectra and automatically stack them

• We have written a new script to automatically import a collection of 1D datasets and stack them automatically

2D ploting method can be selected by default

• 2D ploting method is now a spectral property so the user and can selected the default method (bitmap, contour, stacked or white washed).

New scripts to export the fit peaks to a text file or all the Peaks Table contents into a .csv file for all the 2D spectra of the current document Resolution factor to display GSD peaks

• The user can now select the resolution factor to display GSD peaks from the NMR preferences menu

Export to ASCII a selected area of the spectrum

Bugs Fixed

• Problem with phase correction when opening some 250MHz spectra from Bruker
• Problems pasting annotations of NMR Peaks
• Problems integrating an array dataset with the Data Analysis panel open
• Manual integrals were duplicated after automatic integration
• Overlapped integrals were got after an automatic integration with the peak picking algorithm
• Rectangular background on stacked spectra with angle different from zero
• Wrong FT was automatically applied to some 2D from Varian
• Cuts at the edges were restored after a binning
• Problems opening DEPT dataset in arrayed mode from Varian
• Some spectra became invisible after applying multipoint baseline correction when two or more consecutive points have the same x value
• Problems opening an array experiment with Jcamp.dx format
• Error running assignmentTest example script
• Time stamp of spectra was not shown in the X(I) axis of Data Analysis graph
• F1 was taken as 13C instead of 1H in TOCSY spectra
• Be able to save traces in a 2D layout template
• Problems with Analysis features in the processing templates
• Problems deleting rows from the Data Analysis panel
• Some Anasazi datasets were opened reverted
• Problems superimposing binned and not binned spectra
• Problems with navigation buttons in a spectrum with cuts
• Problems keeping the edited multiplets unchanged after automatic multiplet analysis