What’s new in Mnova 14.3.1

• Improved the commands related to information about Peak Purity, as well as command and processing actions reporting/auditing in the ElViS spectroscopies realm

• 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

• 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

• Improved the Max. Peak Data Analysis so there is no need to carry out any peak picking in advance

• 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

• 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

• New installation package for Red Hat/CentOS 7
• Generated the Mnova 64-bit Linux version for Debian 7.11 and 8.9

• 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

• 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

• 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

• 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

• 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

• Spin simulation xml files can now be opened via the console and the GUI

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.

• 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