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Mnova 11 (released in July 2016) is a major release that incorporates many new features in NMR, MS, Molecule Editor, Database, Verify and NMRPredict plugins. We have integrated a new PhysChem properties module as well as important enhancements in our Scripting Engine. This version has fixed several bugs. Our latest version Mnova 11.0.1 (released in September 2016) is a minor release that will help you to solve several issues described half way down this page.
Find a complete list with feature enhancements in the module tabs below.
Assisted Assignments After entering the Manual Assisted Assignment mode, if you hover the mouse over the atoms of the molecule, the suggested multiplets in the spectrum get highlighted. When hovering the mouse over the multiplets, the suggested atoms in Compounds table get also highlighted. Capability to show 1H and 13C assignments in atom labels Assignments transferred to multiplets when copying an assigned molecule to a new dataset. Do not remove all correlations involved when deleting one of the shifts in case of ambiguous assignments. Remove all correlations involved when deleting an assigned multiplet, peak or integral. Remove all correlations involved when deleting the shift value of an assignment. H-H correlations between diastereotopic protons are auto deduced. 2D correlations auto deductions are checked again after replacing or swaping assignments. Remove all correlations involved when deleting an assigned multiplet, peak or integral. When assigning symmetric Hs all the attached Cs get auto deduced from the HSQC correlation. Second H of a diastereotopic CH2 auto deduced from the HSQC. Ability to add overlapping multiplets by assigning to a 2D range. Many pop up messages removed during manual assignment workflow. Improved auto deduction routines to get derived assignments from 2D correlations. Manual assignment propagation from 13C dimension of 1H-13C correlation transferred to 1H spectrum. Manual assignment propagation from 1H to 13C dimension now happens when 1H assignment is made on a 2D 1H-1H correlation spectrum. Improved transfer of manual assignment from 1H to 13C dimension when cross peaks are close on the 1H dimension of the 2D spectrum. Help messages in the status bar when using Assignment tool. Improvements in the report assignments script. Reports of assignments now switch to multiple columns when they are too long. Automatic recalculation of the 2D deductions after making some changes in the 2D spectra. In CH2 assignment if Ha is assigned show Hb label by default when assigning the second H.
Report 13C peaks with multiplicity After making assignments to the 13C peaks the multiplicity gets automatically filled in Peaks table. This multiplicity information can be included in the Peaks Report by selecting it in Setup Report.
Predicted spectra can be modified either graphically or by editing the values in Prediction table or Spin Simulation panel. Both spectra and tables get correctly updated after switching between the predicted spectra. In case of multiple predicted spectra in the stacked, the data displayed in the Prediction table and the Spin Simulation panel correspond to the active predicted spectrum.
The user can manually adjust the peak detection settings, allowing to specify the desired resolution to build the centroid spectrum.
This feature is useful to align UV/DAD and MS traces by using a correction value. Those parameters can be predefined from the ‘Edit/Preferences/Mass/Import’ menu: The trace alignment parameters are automatically applied to any new trace or DAD chromatogram and the default value for those parameters is determined by the selected preferences. When importing a dataset, if any of the rules matches, then the parameters present in the matched rule are copied to the new item. For the rules, you can specify to which provider (or any provider) the rule applies, and a set of parameter rules based on pattern matching:
A Default checkbox has been added. When it’s checked, it means that the label will be set by Mnova to the default value for that kind of plot (so the label line editor remains disabled). If it’s unchecked, then the label will be set to whatever the user sets in the line editor.
In any experimental technique, the distinction between signals and noise is a real factor, and this is particularly the case with NMR because of its low inherent sensitivity. The application of the so-called ‘spatial filters’ has been proposed for the efficient denoising of images as well as for 2D NMR data sets. Mnova includes a number of those filters aimed at reducing the noise level while maintaining the original spectral resolution.
Now this method can properly handle phase values imported from the spectrometer.
A new version of the script with new features has been developed.
Non-uniform gradient (NUG) correction can be applied by checking the option “Correct for non-uniform gradients” in Bayesian DOSY Transform dialog.
Now it is possible to set a flag as ‘Editable’, ‘Required’ or ‘Unique’: Editable: a field set as Editable will be editable after being stored in the DB. Required: a field set as Required will need to have a value when saved to a DB. Unique: a field set as Unique will be used to check for duplicate records when saving.
Explanatory, scientifically sound, statistically validated, quantitative structure-property prediction at your fingertips now integrated in Mnova (This work has been done in collaboration with Origenis GmbH). Consolidated models for chemists in the drug discovery space and beyond. We include “standard” properties such us:
In addition we provide properties impossible to find in any other commercial package:
In addition, if you have data of a particular property you are interested in, we can build a model for you.
There are many improvements in our Scripting Engine tools. You can see below a summary of some of main ones among many more. Please do contact us if you are interested in any particular area related to your analytical applications and we will give you a more comprehensive and personalized piece of information:
The new Pixmap object is an off-screen image representation that can be used as a paint device.
The new Text Document object makes possible to create OpenDocument Format (ODF) files from any text.
The new Zip and Unzip objects can be used to create and manage compressed files.
The Printer object is a paint device that paints on a printer.
This object NetworkAccessManager allows the application to send network requests and receive replies