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Mnova is now able to open the new Varian DEPT spectra containing two arrayed variables “mult” and “qphase” (with 8 slices)
Capability to make assignments to a group of atoms
Several atoms in a molecular structure can be selected at a time by holding down Ctrl key and clicking.
Added the ability to hide/show and delete all the assignments of a linked item or molecule
It will be possible to hide and delete the assignments in a spectrum, just by right clicking on the molecule and selecting the applicable option
You will also be able to hide the assignments by right clicking on the ‘Linked Spectrum’ from the Assignments table and selecting ‘Disable Link’
Capability to assign the 2D correlations keeping the original chemical shifts from one of the 1D
If you are assigning a 2D dataset and you had already assigned the atoms in the 1D datasets, you will obtain a dialog box like the one below, which will allow you to keep the assignments from the 1D, replace or add new assignments
Assign Dialog keeps the option that user clicked last time for each dimension
The latest ambiguous assignment option selected will be stored in the registry.
The dialog box has been simplified, removing the Options button and showing the Algorithm used.
The settings used last time are kept in the dialog. Hovering the mouse over a baseline point, will show a tooltip which reads: “Click and drag to move the point” and “Double click to remove the point”.
Ability to set up a minimum width for the stacked scale.
It will be possible to select the margin of the stacked scale from the Properties dialog box:
Line widths for 1D display and 2D contours independent
From the Properties dialog box, it will be possible to select different ‘Line Width’ values for 1D and 2D datasets.
Limit the number of digits shown in the X(I) column of the Data analysis panel.
We have reduced the number of significant digits to avoid overcrowded cells in the Data Analysis panel
Normalization of spectra excluding cut areas.
Cut regions of the spectra will not be taken into account in the normalizations
Include new peaks inside a multiplet when expanding the multiplet range.
The new generated multiplet obtained after having changed its range, will include all the peaks inside the new range
Multiplet Manager displays the absolute integral value.
Information about the absolute integral value has been added to the Multiplet Manager dialogbox; which will be very useful for qNMR, to calculate the concentration conversion factor.
Multiplets Table displays absolute integral values of each multiplet
A new column for the Absolute integral values has been added to the Multiplets table. By default, this column is hidden and it will be placed after the Integral column when it is visible.
Options to import ZF and LP are disabled by default in the Preference menu.
It will be possible to select different algorithms for the prediction of chemical shifts and coupling constants
It will be possible to update the Prediction Database directly from predicted spectra, which is very useful in those cases where the user has modified the prediction to fit the results with the experimental dataset in the Predict&Compare mode:
The synthesized spectra generated with the Spin Simulation feature will be titled as ‘Simulated NMR Spectrum’
It will be possible to select multiple chromatograms of the same dataset to zoom in/out simultaneously. The chromatograms can be selected as in a stack of NMR spectra:
Script to read annotations info from SDF files.
SDF files may have several columns with annotation information (such as authors, project names, compound ID etc). This new script will read that information.
Create database definition file from SDFile
This script will input a SDFile and output a database definition .xml file. The Database definition .xml file can then be used to create new databases. The SDFile can be imported using Scripts/Database/Import SDFile, preserving ALL tags and data.
Improve mapping of Mnova document items to db items.
It will be possible to store and retrieve anything to/from the Databases. For example, now it will be possible to storage/retrieve ‘page notes’ or ‘individual mass item plots’ which was not possible in previous versions. Advanced Search now appears in the context menu
The Advanced Search feature has been added by default to the context menu
View hits against spectrum which originated query
It will be possible to show the original spectrum (or molecule) used for the search to be compared with the hit from the Database. In the picture below, you can see the original spectrum used for the search to the left and the hit from the Database to the right
Script to auto MS search for all TIC peaks in the Database
The Search MS in Chromatogram script, will search for all the mass spectra under each TIC peak.
You will only need to load your GC/MS dataset and after having run the script, a dialog box will be displayed asking for the options for matching MS peaks:
The script will get the mass spec under each TIC peak, do peak picking, and search for the peaks against the selected DB.