Mnova 14.3.1 has just been launched as a release version with a new product, a number of new features for many of our existing products, and the usual bunch of bug fixes!
Among the new developments is a novel Gears application, ‘MANIQ‘, Mnova Automatic NMR Identification and Quantification of compounds in a sample.
We have also updated some of our Mnova plugins such as StereoFitter, Gears, and Gears Verify.
A list with the main changes in this revision is included in this changelog page.
NEW or ENHANCED FEATURES
Audit Trail
Improved the commands related to information about Peak Purity, as well as command and processing actions reporting/auditing in the ElViS spectroscopies realm
Binding
The display of the tabs in the Chemical Shift Perturbation dialog has been improved: now, by default, the “General” tab appears on top of the others
Chemometrics
All PCA plots can now be exported as publication-quality files such as *.png, *.jpg, *.bmp and, in particular, the *.svg vectorial format
Implemented Partial Least Squares (PLS) regression. This is another statistical tool for chemometrics in Mnova. PLS allows you to analyze or predict a set of dependent variables (so-called Y variables) from a set of independent variables or predictors, in our case the binned spectra (so-called X variables).For example, you can analyze various groups of samples that have different concentrations (Y variables). By developing a PLS model from samples with known concentrations, you can predict the concentration of your unknown samples based on their regression models. Other examples for PLS usage include forced group separation, multi-class classification, indirect quantification of calcium via citric acid, etc.
Binning (X variables)
Creating, importing, and editing of Y tables
Building of a PLS regression model
PLS prediction
Graphical tools to evaluate the model (e.g., scores, loadings, Y/Y*, VIP plots)
Relation between statistical plots and spectra
ElViS - Electronic & Vibrational Spectroscopies
Improved the Max. Peak Data Analysis so there is no need to carry out any peak picking in advance
Gears Automation Suite
Implemented a new Gears application (brick) called MANIQ – Mnova Automatic NMR Identification and Quantification of compounds in a sample, and the usual bunch of minor bug fixes
Gears Verify
Disabled the option to show the results of the different tests in the report generated by Verify by default
Mnova Verify can now run in Mgears with a floating license type
Installer
New installation package for Red Hat/CentOS 7
Generated the Mnova 64-bit Linux version for Debian 7.11 and 8.9
IUPAC Naming
Generate IUPAC Name for amino acids and peptides
Various improvements to functional groups naming:
Name acid esters according to “hydrogen” group
Naming of urea group
Name prefix group hydroperoxy and compositional names dioxygen and hydrogen peroxide
Speed-up naming of complex polycyclic molecules
Name molecules with modulo charge greater than 3
Improved the stereochemistry-generating stereodescriptors on nitrogen atoms
Added the option to use different types of nested enclosing marks in IUPAC names
Mnova General Suite
Several installers have been added to this release version:
Mnova Gears 2.4.1
Batch Verify 3.1
BioHOS 3.1.0
Reaction Monitoring 2.2
Enhanced usability of the molecule lookup table. From now on, the molecule data for each row is updated independently of the peripheral/device used to change the selection in the molecule table.
Improved the Multiplet Manager dialog display by adding a spacer to the bottom. This spacer pushes up all the controls to the top.
An updated EULA has been added to this version of Mnova
Implemented a new script called ‘Renumber Atoms’ for .mol files in Mnova, as located in the ‘Molecule’ tab on the main ribbon
MSChrom (Formerly MS)
Integrated the upgrades for both the Empower and Chromeleon converters into Mnova
Support OpenLabs CDS
Export and stack selected chromatograms
Support MS files from Chromeleon
Molecules
The ‘Amino Radical’ template has been renamed to ‘Amino Acid Residues’ in the Molecule template option
Enhanced the behavior of the ‘brackets properties’ dialog options such as “Cancel”, “Close”, “Ok”, as well as the capability to change the style, type, repeat pattern, and index
Once the stereoisomers of a structure are generated, the stereo info for each structure is added as “label” in the table when copying them to the compounds table
NMR
The number of nuclides displayed on the Multiplet Manager tool can be set as a real number instead of an integer number
T1 experiments are opened as a 2D stack (TopSpin-4.1.4) instead of 1D
Changed the default color of the peak and residual curves, which is now magenta for the Residuals curve and green for Sum curves
Echo-Antiecho protocol for NUS spectra is now applied by default
Improved the Macro Editor dialog located in ‘Properties > Title > by enabling the movement of the separator between the two boxes ‘Available Macros’ and ‘Parameters’
Enhanced our PCA module, extending the analysis to 2D data
There are also several improvements in our NMR assignments tool. We would like to highlight the following new capabilities:
The default distance between correlation labels and assignment signals has been reduced in 2D spectra.
Added Unit Test to check the copy & paste of assignments
NMR Predictor
Spin simulation xml files can now be opened via the console and the GUI
StereoFitter
Implemented a number of new features in StereoFitter 1.1.4:
Improved the display of the results in Histogram plot
Added the ability to filter all conformers from a list of stereoisomers
Can export a list of stereoisomers with their conformers
Improved GMMX Options dialog
Show Js as absolute values when they are marked as “unsigned” in the json
You can donwload now our new version for Mnova StereoFitter 1.1.4. Remember that StereoFitter installers are not included in Mnova and you have to download them separately.
Scripting Engine
Implemented a wrapper for QHorizontalBarSeries and QHorizontalStackedBarSeries
Improved MessageBox by enabling a checkbox option
Added a new function getValue() to the BarSet wrapper
Enhanced the GroupBox ‘Add’ function to work in any context
Implemented several functions such as show/hide and enable/disable in the TabWidget wrapper
Enhanced the Chart legend by enabling the markers selection
More information about these new features can be found in the Scripting Engine Documentation
Please contact support@mestrelab.com if you have reported any bug and you notice that it is still not working for you in this version!
The Inventory Tool. Mbook comes with inventory integrated, so you deploy and adopt one application, which fulfills both functget it adopted, train their users, etc.