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Mnova 7.1.0 incorporates many feature additions as well as a wealth of bug fixes reported by users in previous versions. This document outlines the new features implemented in each Mnova plugin and a list of the bugs fixe
The assignment module has been greatly enhanced, ranging from new capabilities to transfer assignments from one molecule to another as well as between different spectra (1D and 2D) to new graphical features such as the ability to customize the assignment colors in the molecule and simplified workflow. Click here to view a detailed description of the improvements.
1. Values in the X axis can now be easily and efficiently modified by using the new feature to derive t’ from t and from the i-spectrum index. 2. Users will now be able to select concentrations as a parameter in order to create kinetic graphs.
This novel algorithm will be used to automatically detect solvents which appear as impurities in your samples. The first version of the algorithm will detect MeOH, EtOH, iPrOH and EtOAc in deuterated DMSO. Here you can see an example containing several solvents. In addition, the user will be entitled to add further impurities to be detected:
These objects are mouse sensitive making possible the graphical edition of both the chemical shift and couplings by using drag & drop.
This will allow the user to generate consistent layouts containing several 2D spectra.
We have added flexibility to your importing of data from spectrometers by adding to the Preferences menu the options to import LP and spectrum size set at the spectrometer.
We have improved the Spin Simulation module by allowing you to modify chemical shifts by using click-and-drag directly on the simulated spectrum.
This feature will be used to select regions from your spectra which will skipped by the automatic phase correction algorithm and analysis algorithms such as integration, peak picking or , multiplet analysis. Conversely, blind regions will not be saved or searched in the Database. This will allow users to ignore areas of the spectrum which present particular challenges, whilst still being able to use the rest of the information in the spectrum (for example, ignore non-phasable signals in solvent suppressed spectra when doing quantitation).
We have improved the spectrum analysis workflow aiming to save you more time by including performing integration and displaying integration curves as part of the manual/auto multiplet analysis.
Simulated annealing is a coarse fitting algorithm which will look for random solutions, keeping the best one as starting point for a finer optimization, and which therefore should achieve superior deconvolution results when starting parameters are not optimal, such as in cases where starting parameters are difficult to estimate.
A new algorithm which uses smooth curves to link the points of the multipoint baseline correction
New GUI for the Properties dialog box, to better accommodate the wealth of options available in the Properties dialog
Without a need for having the molecule pasted on the relevant page, affording users the flexibility to run different predictions without having to generate many instances of the molecule on their report.
A new page is created for each nuclei prediction. In previous versions, the predicted spectra appeared ‘overlayed’ in the same page.
The MolMatch algorithm now allows the search and use of several alternative adducts and losses simultaneously, allowing users to search all possible adducts and losses as part of one single workflow.
Use assigned chemical shifts for peak search It is possible to ‘Peak Search’ from a molecular structure with assignments
When no Peak Picking is done in the spectrum, Mnova will apply an automatic Peak Picking using the default options and the picked peaks visible on screen will be used to define the search query.