We are excited to announce the release of Mnova 17, featuring updated products and enhancements across the platform. This release delivers a range of new features, performance improvements, and essential bug fixes designed to streamline your workflows and boost your analytical productivity. Detailed information is available in the Mnova 17 Changelog below.

 

Assignments

• Ability to edit number of decimals in the assignment displayed in atom label
• Set 'Always assign together the symmetrical atoms' option unchecked by default

Chemometrics

• BioHOS tools appear disabled (Using Floating Licenses)
• Implement a unified naming convention for MCR automation
• Display Scores and Loadings plots of PC1-PC2 automatically after running PCA
• [PCA/PLS] - Implement an option to edit the transparency of the colors when buckets are shown in the spectrum
• Cannot apply a saved PLS model to binned test data directly

Mnova DB

• Improvements needed in the visualization of the DB Browser and Query Editor when using Dark Mode
• Message to warn user about changes inside the DB definition (Remove/Edit existing Items)
• Show query in spectral widget even if part of advanced query
• Run database searches from Mnova script against copy protected databases
• Peak/Multiplet search from Mnova script without spectrum
• Add field with Spectrum dimension to NMR Spectrum
• Add a plot Index/plot Id as an argument to DBMassSpecQuery
• Export Documents: Migrate to C++
• Export CSV: Migrate to C++
• Update Similarity Search Tooltip (From DB Search)
• Create PyMnUnit tests
• Change default search Options
• Ability for text search case sensitive or insensitive - Client
• [DB Browser] Remember the selected path when using the export to CSV Tool
• Need a way to search and report the multiplet analysis reports in DB (for Genentech)
• DB Browser: Disable the option to Show current/Selected items from the spectral viewer (When selecting a molecule)
• DBSearchHit: expose itemTypeId
• Add an option to match (or not) The Peak Multiplicity (Peak Search)
• Capability to remember the latest Stereochemistry option used
• Capability to add our Before Pasting tool inside the BDBrowser Toolbar
• Respect/persist the selected zoom range while the database result viewer is open (MS Spectra)
• Add Unit Test to check the permissions for the commands: ADDSEQUENCE, INCSEQUENCE, DELETESEQUENCE
• Hitlist: add "Copy Ctrl+C" contextual Menu
• Add Titles to the items added inside the Advanced Search Editor
• Capability to select which MS spectrum is used in an MS query
• Change default mode for peak and multiplet search from Compound to Purity
• Add a new field to an existing DB
• Transfer database source info when pasting to Mnova and make it accesible for reporting
• DBBrowser: Problems with Show Query vs Current Item (spectral view)
• Interactive Db Browser: Ability to Auto Scale a stacked spectra
• Authentication failure detail should be accessible in the DBClient from the Scripting Engine
• Database Management: Ability to edit the properties fields from an existing DB
• Ability to edit Names and Descriptions (ManageDB)
• Ability to save column widths Item List and Fields widgets
• Improve DBPlugin Performance by caching database layouts

Dynamics Center

• Include Relaxometry module in the Mnova manual
• Remove deprecated files
• Text in tooltip of the 'Add Series' button: replace the current text for 'Add Series'
• Relaxometry and DOSY results dialogs: unify criteria to stress that a plot is selected/displayed.
• Disable DOSY/ROSY Plot button for Relaxation files
• Include Peak Options button in Relaxometry dialog
• Add table buttons for DOSY/ROSY Plot and Relaxometry
• Improvements for the navigation buttons in individual serie graphs
• Merge the Dynamics module with the NMR Plugin
• Improvements in the DOSY panel
• Options in the DOSY dialog to select number of components
• Add something to navigate through individual plots
• Chart tooltips should be displayed for a longer time
• Tooltips should display values in individual charts
• Improve individual chart naming
• Units are needed for T0
• Fit information should show less decimals
• Y-axes should display scientific format
• Y-axes should range from 0 to maximum
• Fit Plots improvements
• Dynamics Center Export
• Automatically update individual series table on manual edits
• Subindexes are not necessary in case there is only one component
• Dynamics Center Advanced Report
• Peak annotations are not imported when using integral extraction mode
• Improve General Dynamics series labels
• Enable/disable Auto Adjust option should be more easily accessible
• Be able to use the Peaks' annotations as labels in the Dynamics tables
• When running a Relaxation method create the 2D/3D spectrum similar to what the Diffusion does
• Add option to disable peak position autocorrection on Dynamics dialog
• Improve Dynamics dialog options
• Fit Dialog in Dynamics module: when a fit fails, provide information with the reason of the failure.
• Chart legend is not really helpful
• Add constant offset option
• Add fitting options to Dynamics T1,T2
• Reimplementation of show/hide options in Dynamics charts
• Option to display the table with the spectra is present in DOSY module but not in Dynamics module.
• Implement the ability to display the residual graph of each series in a separate plot.
• Shortcut Ctrl+Z not working in Dynamics Workspace
• Automatically display the Results window when the first curve is created.
• Compile Avogrado libraries
• Disable Y series
• Add ability to fit to several components
• Ability to disable spectra
• Use pulse program to enable/disable options
• Fill T1, T2, T1rho regions with peaks/integrals in the spectrum

IUPAC Name

• [IUPAC Name] Name glycosides
• [IUPAC Name] Name derivatives of aldonic acids
• [IUPAC Name] Name cyclic monosaccharides
• [IUPAC Name] Name modified and substituted acyclic monosaccharides
• Improve naming of peroxolate
• [IUPAC Name] Name unmodified unsubstituted acyclic monosaccharides
• Mnova can't generate IUPAC name of compounds with SGroups
• Process suffix group "aminium" and retained name "anilinium"
• Naming polymer structures

Installer

• Use CPack to create macOS packages
• Use CPack to create Windows packages
• Use CPack to create Linux packages

Licensing

• Display the license server address into the license manager

MSChrom

• Add more checks to the UT of MSCorePlugin
• Implement mechanism to match high molecular weight species
• Integrate UniDec as a new method for charge state deconvolution
• Allow opening data with MS negative trace in Mnova with ChemStation format (Agilent Openlab CDS 2.8)
• Improve moleculePlugin.parseMolecularFormula() to calculate monoisotopic mass of adducts and losses
• JSON Mnova Document: Export & Import MSChrom data points in a separate file
• Enable an MCR object with the required information to be used in script
• Scripting access to functions needed to create/edit a new System Suitability Test and to set this test as the one to apply
• Implement two new shortcuts for the Peak Detection in MSChrom
• Need Saving and Loading functions on the Mass Spectrum Prediction Settings Dialog
• Add Unit Test for Mnova CDS Provider
• Block the "Tube Num" decimals in Chromatogram Fractions table
• Stop opening dataset
• add support for import of fraction information from Shimadzu prep data
• Peak Purity Results improvements to analyse better Fraction Analysis results

Mnova

• Update Chrom QC installer to version 2.0.0
• Update DB Search installer to version 2.0.0
• Update SMA and Batch SMA installers to version 4.0.0
• Update QC Profiling installer to version 1.2.1
• Update Qt SQL drivers dependencies
• JSON Mnova Document: Import & Export links
• Update the Mnova sample layout template.
• Update MnovaHub installer to version 1.2.0
• Update to MsCorePlugin v3.5
• Add UniDec license
• Add QWindowsKit license
• Some menu entries are not translated to spanish
• Update the Mnova CDS converters to the latest version
• JSON Mnova Document: Import & Export text items
• JSON Mnova Document: Import & Export images
• JSON Mnova Document: Use centimeter instead of dots in JSON files
• Improve the readability of colored text (Dark Mode)
• JSON Mnova Document: Import & Export arrows
• JSON Mnova Document: Import & Export ellipses
• JSON Mnova Document: Import & Export polygons
• JSON Mnova Document: Don't export the properties.json file if not implemented
• Improve Contrast of the Mestrelab Link (Dark Mode: About Window)
• Reduce the distance between our main menus
• Reorganize the Help menu to improve usability by replacing the dropdown menu with visible buttons
• Add the Help section inside our new File Tab
• Fetch UniDec at compile time
• Remove frame lines appearing in Mgears dialogs (all tabs)
• Improve some dialogs to edit the color properties to avoid showing it from top to botton of screen boundaries
• Show names of sub-menus in the ribbon in darker way
• Make lighter the selection color (red) in ribbon toolbar (colorful mode)
• Make text lighter in Mnova version and web site shown when no page is present
• JSON Mnova Document: Rename and set up in the file types dialog the json document type
• JSON Mnova Document: .mnjs extension to be opened with Mnova as default
• Change the "Normal"/"Maximize" buttons of dockwidgets in the new Mnova UI
• Integrate Command Palette into the new UI
• Build Mnova-17.0 with latest Qt-6.5 LTS
• Add function Application.showToolTip to the Python Engine
•  [Command palette] - when applying a filter by plugin, we cannot change the type of filter
• Fetch Eigen at compile time
• Optimize the importing process by searching first the most used plugins/providers
• Update RDKit libraries
• Capability to extract title and class from raw spectra when generating synthetic spectra from GSD method
•  [Command palette] - When applying the filter by recent, show all recent commands in the list
• Assignments behavior after upgrading to Qt6 should be revised
• Remove dependency on Qt XML Patterns module
• Speed up md5sum import
• Add shell command to allow automatic update of the available advanced plugins
• Move build system to cmake
• Update OpenSSL to version 3.0.X
• Mapping the shortcut ctrl + shift + s to open the "Save as" dialog
• Add support to ARM architecture for new Apple chipsets
• JSON format to save Mnova Documents
• Compile Mnova with Qt 6

Mnova Manual

• Add 3rd Party licenses to the manual
• Add MCR documentation to the Chemometrics section of Mnova manual
• Add PLS and SIMCA documentation to the mnova manual

Molecules

• Add new Aa protecting groups
• Set torsion angles when using the RDKit optimiser
• Toggle forceTransAmides in the RDKit embedding options
• [Peptide QC Project for Genentech] Add scriptable function for peptide defragmentation
• [Biosequence Tools] draw special "long single bond" to draw cyclic peptides
• [Biosequence Tools] Create cyclic peptides in Mnova and save them into molfile
• [Biosequence Tools] Correctly process molfiles with cyclic peptides created by other applications
• [Biosequence Tools] Support cyclic peptides in Mnova
• Add option to display Hydrogen isotopes as 2H, 3H or D, T
• Properties does not correctly updated when a polymer is modified in Mnova.

NMR

• QUAD Systems NMR: Pseudo 2D experiment import.
• QUAD Systems NMR: Defaults pathways
• QUAD Systems NMR: Parameters reading
• Automatic β calculation for Modified ApoSG apodization method
• Make more flexible how we read the NOAH pulprog.
• Integration of DESPERATE-PLUS: a Wavelet-based denoising algorithm for NMR Processing
• JSON Mnova Document: Export & Import NMR spectral points in a separate file
• Add a progress bar during the 2D spectra saving using the format "ASM NMR (*.json)
• Speed up Bruker 3rrr file loading
• Refactor NMR Plugin to be able to use externally
• Auto update the trace display after switching to another active 2D spectrum in a stack
• Improved SG apodization function
• Importation of Topspin integrals including full Topspin signal corrections
• Oxford Instruments NUS data
• Ability to include (s) for each singlet of a 13C spectrum when reporting multiplets
• Set Properties > NMR Spectrum > Grid > Show Diagonal to on

NMR Predictor

• Licensing GCNN Predictor
• Improvements in the results of predicted values with "GCNN Predictor"
• GCNN Predictor
• Create unit tests for AI Predictor
• Estimate the AI Predictor error from the predictions associated with each node
• Add a warning message before sending DFT calculations to NwChem
• Endow AI Predictor with the capability to seamlessly process sets of molecular fragments.
• Development of a 19F Chemical Shift Predictor using a MPNN (message passing neural network) approach.
• KAI Predictor - Make the chiralData features invariant to the import method/atom renumbering
• MoleculeApps predictor for macOS arm64 architecture
• Create a new NMR Predictor plugin using Kate Kemsley AI algorithm
• Generate 'AI Prediction' input matrixes given a molecule.

Python Engine

• Add function proposePhase1D to the class NMRSpectrum
• Capability to change and report the size and position of your current NMR experiment from the Python Engine
• Add ability to print history of commands
• Functions needed for getting the parameter list of several page items
• Add NMR Multiplet Analysis functionality
• Add NMR Phase Correction functionality
• Handle Document objects with no pages
• Add analogous to JS function ColorDialog
• Add function isValid to class MnovaGui.Color
• Update Python to the latest 3.11
• Functions required to ensure portability of Deconvolution Settings in Python Engine
• Add MS Deconvolution to the Python Engine
• Ability to add a QWidget to a cell in a QTableView from the Python
• Update pybind11 to version 3.0
• Add the functionality to assign to NMR multiplets/peaks
• Add and Edit integrals using Python scripting
• Ability to specify a requirements.txt file in an advanced plug-in
• Generic ticket for adding remaining Qt stuff to the Python Engine for Mnova 17.0.0
• Be able to install/uninstall/update pip packages from Mnova
• Create standalone NMR Python module
• Define a way to add advanced plugins to Mnova with the Python Engine
• Implement pickle serialization for Mnova objects
• Add NMR Assignments functionality
• Add general DB Plugin functionality

Ribbon

• Compile Ribbon libraries with Qt6

Scripting Engine

• Highlighting of the Script editor is not appropriate for dark theme
• Add New MS Deconvolution Algorithm to the Scripting Engine
• Expose the property autoheight of Text to scripting
• Add functionality to copy assignments from one molecule to other preserving AtomIDs relationship
• Add a function to change the width of a column in a TableWidget
• Port Qt Script to Qt 6