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This is a major release that fixes several bugs and incorporates many new features on NMR, MS, the Molecule Editor and the GUI.
This new version also includes the release of the Mnova Screen plugin, an automatic tool for the analysis of ligand screening NMR data.
There is a new preference (Auto Attach Traces) under the menu ‘Edit/Preferences/NMR/Import’ to automatically use the 1D spectra as external traces of a 2D.
Once an assignment is made in a 2D spectrum, this assignment will be transferred to the applicable multiplet in the 1H spectrum.
Assignments reports can be generated via Scripts/Report/Assignments. It is required at least a 1H spectrum. The table will only include columns for the spectra present in the document containing assignments. It generates a table in which each row corresponds to each non-equivalent proton. Including 2D correlations is optional from Setup Assignment Report dialog, and it may also show the chemical shift. When no chemical shift is included, the correlations get ordered according to the atom number. When chemical shifts are included, the correlations get ordered according to the values of chemical shifts.
When hovering the crosshair over the HSQC spectrum, vertical and horizontal lines are displayed in the COSY spectrum.
It will be possible to create layout templates keeping the spectral widths.
It is possible to select different colors for the assignments of unknown compounds
When changing the atomNumber, the assignment label is automatically updated in the peaks and multiplets labels shown in the spectrum.
When using the crosshair, information about position (in the units selected for the spectrum scales) and differences (in Hz) are flying close to the cursor.
Ability to show molecule annotation info below molecule. The molecule contains a label (available in Molecule Properties/General) which can be customized to include free text and also several parameters (as shown in the figure below).
Clicking the ‘Concatenate Numbering‘ button, will de-duplicate the atom numbers of all the molecules in the document. The molecules will be renumbered so that the atom numbers are not repeated (leaving a gap from one molecule to another). The order in which molecules get renumbered will depend on the size of the molecule (the biggest molecule will keep its numbering).
Double clicking on the applicable trace from the MS Browser will automatically display the trace in the spectral window
A new tree view data browser has been implemented with the following features: 1.Capability to register several data locations just by clicking on the applicable button or by dragging and dropping the folder containing the datasets. These data locations are the same as in “Preferences>General>Open&Save>Open Locations”.
2.The data browser will handle all spectral and molecule formats from all vendors, but the user will be entitled to filter some of the formats: 3.In case of Bruker datasets all openable data will be listed in the tree view: fid and all 1r’s or ser and all 2rr’s.
4.The data folders are sorted numerically.
5.Spectral titles will be shown directly in the panel and also be available as tool-tips.
6.Double click to open datasets. It will be possible to tick several datasets to open. Hovering the cursor over the spectra folder or fid/ser file related will display some information. In case of Bruker files, the parm.txt file is shown as tooltip. In case of Varian files, the content of Comment field will be displayed.
If you have a main folder, containing several sub-folders with different experiments, it is now enough to drag&drop the main folder into Mnova in order to load all the experiments below (sorting them by numbering).
It will display the tabs vertically in the dock widgets (useful when having a lot of dock widgets opened in the lateral dock and most of the tabs displayed horizontally are not visible):
The ‘Modify Intensity Scale’ option enables/disables changing the spectra intensity/threshold via the mouse wheel. It also allows to enable it but requiring that the Alt key is pressed. The ‘Event Buffer’ will only affect to high sensitive mouses/trackpads (Like the magic mouse and magic trackpad from Mac) in any other device the change of this setting won’t affect. It sets the event buffer size (or even disable it).
Function to align non stacked spectra: AlignFunction() Capability to Print from a script: mainWindow.activeDocument.print();