The Mnova 17 Changelog provides a comprehensive overview of the changes, improvements, and new capabilities introduced in Mnova 17. This release delivers a significant technical upgrade alongside a refreshed user experience, with enhancements spanning the core application and multiple plugins.

The following sections detail the new features and enhancements included in Mnova 17, organized by product.

Click here to explore the Top Features of Mnova 17.

Mnova

• A new JSON file format option, “.mnjs”, has been added to enable saving NMR, LC/GC‑MS data, and structures in a single document.
• User interface implementations:
  • The Help menu has been reorganized to improve usability by replacing the dropdown menu with visible buttons.
  • A Help section has been added to Mnova 17.0’s new File tab.
  • The Command Palette has been integrated into the new user interface.
  • The readability of colored text in dark mode has been improved.
  • The display of sub‑menu names in the ribbon (dark mode) has been improved.
  • The brightness of the selection color (red) in the ribbon toolbar (colorful mode) has been improved.
• The importing process has been improved by prioritizing the most used plugins/providers.
• The capability to extract title and class from raw spectra when generating synthetic spectra using the GSD method has been added.
• The import of 3D files (md5sum) has been sped up.
• OpenSSL has been updated to version 3.0.X.
• The shortcut Ctrl + Shift + S has been mapped to open the Save As dialog.
• Universal Binary support for macOS has been added, allowing Mnova to run on both ARM and Intel architectures.

Scripting – Mnova Python Interpreter

• Python has been updated to version 3.11.
• A new Python Package Manager has been added to manage package installation, updates, and removal.
• Several new functions have been added to the Python interpreter:
  • A function to automatically estimate and apply optimal zero‑ and first‑order phase correction to a 1D NMR spectrum has been added.
  • A function to change and report the size and position of the current NMR experiment from the Python Engine has been added.
  • A function to add NMR Multiplet Analysis has been added.
  • A function to add NMR Phase Correction has been added.
  • A function to add NMR Assignments has been added.
  • A function to assign NMR Multiplets/Peaks has been added.
  • A function to add and edit integrals has been added.
  • A function to create a standalone NMR Python module has been added.
  • A function to handle Document objects with no pages has been added.
  • A function to print the history of commands has been added.
  • Functions to retrieve parameter lists for several page items have been added.
  • A UI helper function to display tooltip messages has been added.
  • A function to pick a color through a standard selection window has been added.
  • A function to check whether a color object is valid and correctly initialized has been added.
  • A function to perform MS Deconvolution has been added.
  • A function to add a widget inside a table cell from the Python interpreter has been added.
  • A function to specify a requirements.txt file for advanced plug‑ins has been added.
  • Functions to install, uninstall, and update pip packages directly from Mnova have been added.
  • A function to define a method for adding advanced plug‑ins to Mnova using the Python engine has been implemented.
  • A function to implement pickle serialization of Mnova objects has been added.

Scripting – Mnova JavaScript Engine

• A new MS Deconvolution algorithm has been added to the scripting engine.
• An Auto height control for text boxes has been added, in addition to Autosize.
• A function to copy assignments between molecules while preserving AtomIDs has been added.
• A function to change the width of a column in a TableWidget has been added.

Mnova NMR

• Support for the QUAD Systems NMR format has been added.
• Flexibility for reading NOAH pulprog has been enhanced.
• Integration of DESPERATE‑PLUS for wavelet‑based denoising has been implemented.
• A new progress bar displayed during 2D spectra saving in ASM NMR (*.json) format has been added.
• Performance when loading Bruker 3rrr files has been enhanced.
• Automatic updating of the trace display after switching to another active 2D spectrum in a stack has been implemented.
• The Savitzky‑Golay apodization function has been improved and renamed qNMR Sharpening.
• Support for importing TopSpin integrals, including full signal corrections, has been added.
• Support for NUS data schemes in JCAMP format has been added.
• The ability to include (s) for each singlet in ¹³C multiplet reporting has been added.
• Diagonal Display settings and tooltip guidance for 2D spectra have been improved.

Assignments

• Editable decimal precision for atom label assignments has been added.

Mnova NMRPredict

• An AI predictor based on GCNNs has been implemented for ¹H and ¹³C predictions.
• A warning message displayed before sending DFT calculations to an external server has been added.
• The MoleculeApps predictor for macOS arm64 has been implemented.

Molecules

• New amino acid (Aa) protecting groups have been added.
• The ability to set torsion angles using the RDKit optimizer has been added.
• New conformer generator options for the RDKit module have been added.
• A scriptable function for peptide defragmentation has been added.
• The option to display hydrogen isotopes as ²H/³H or D/T has been added.
• Biosequence Tools – support for cyclic peptides has been added:
  • The ability to draw a special long single bond for cyclic peptides has been added.
  • The ability to draw and save cyclic peptides into molfiles has been added.
  • The ability to correctly process cyclic‑peptide molfiles created by other applications has been added.

Mnova IUPAC Name

• The ability to name glycosides has been added.
• The ability to name derivatives of aldonic acids has been added.
• The ability to name cyclic monosaccharides has been added.
• The ability to name modified, substituted, and unsubstituted acyclic monosaccharides has been added.
• Name processing of peroxolate groups has been improved.
• Label expansion for fragments containing two R‑groups has been enhanced.
• The ability to name and generate SMILES for polymer structures using brackets, parentheses, or braces has been added.

Mnova MSChrom

• UniDec has been integrated as a new charge‑state deconvolution method.
• Support for Shimadzu LC/GC‑MS data (*.lcd, *.qgd) has been added.
• Support for importing fraction information from Shimadzu preparative data has been added.
• Mnova CDS converters have been updated to Empower 1.5, Chromeleon 1.3, and OpenLab 2.7/2.8.
• The ability to open ChemStation data with MS negative trace (Agilent OpenLab CDS 2.8) has been added.
• The molecular formula calculator has been improved to take molecular charges into account.
• JSON Mnova Document: the ability to export and import MSChrom data points in separate files has been added.
• Two new shortcuts for Peak Detection have been added:
  • Holding Shift to follow the cursor when adding a peak.
  • Holding Alt when splitting a peak.
• Save and Load functions in the Mass Spectrum Prediction Settings dialog have been added.
• The ability to cancel opening an MS dataset when loading takes too long has been added.

Mnova DB

• Python function capabilities have been improved.
• The property DBClient.lastConnectionError has been added to the Python engine to detect connection failures.
• Dark Mode visuals for the DB Browser and Query Editor have been improved.
• An alert warning users about DB definition modifications (removal/editing of items) has been added.
• The query has been displayed in the spectral widget, including for advanced queries.
• The ability to run DB searches from Mnova scripts against copy‑protected databases has been added.
• The ability to run peak and multiplet searches via scripting without requiring an actual NMR spectrum has been implemented.
• A Dim attribute (spectrum dimension) for the NMR Spectrum item type has been added to the default DB definition.
• A parameter to designate the target mass spectrum for query definition has been added.
• The default search configuration has been improved.
• Support for both case‑sensitive and case‑insensitive text searches has been added.
• The ability to remember the selected path when using the Export to CSV tool has been added.
• In the DB Browser, the option to remove or disable Show current/selected items from the spectral viewer when a molecule is selected has been added.
• The option to match (or not) peak multiplicity in Peak Search has been enabled by default.
• The ability to remember the last stereochemistry option used has been implemented.
• A Before Pasting option in the DB Browser toolbar has been enabled.
• The selected zoom range has been preserved when the MS database result viewer is open.
• A right‑click context menu in the Hit List panel to copy selected field values to the clipboard has been implemented.
• Titles have been added to items in the Advanced Search Editor.
• A right‑click context menu in the Hit List panel to copy selected field values to the clipboard has been added (duplicate preserved as per source list).
• The default search mode has been switched to Purity, where unmatched peaks apply a score penalty.
• The ability to add new fields to an existing database has been added.
• Database source information has been retained when pasting into Mnova, and metadata has been made accessible for reporting.
• Support for automatic normalization in the DB Browser when stacked items are displayed has been introduced.
• In Database Management, support for editing property fields in existing databases has been added.
• The ability to change the Library Description from Database > Manage > Database Info has been added.
• The ability to save column widths in Item List and Fields widgets has been implemented.
• DB plug‑in performance has been improved through layout caching.

Dynamics

• The tooltip “Add Series” has been added to the Add Series button.
• Selection and display criteria across the Series and Residual Plots dialogs have been unified, with Relaxometry configuration set as the standard.
• Table buttons for DOSY/ROSY Plot and Relaxometry have been added.
• Navigation buttons in individual series graphs have been improved.
• The DOSY panel has been improved by renaming all DOSY Transform references to DOSY Plot, updating defaults (m²/s, linear axis, up to 2048 points), and refining UI text, including a clarifying tooltip for large molecules on top.
• Options in the DOSY dialog to select the number of components have been implemented.
• Navigation buttons to move through individual series and residual plots have been added.
• Dynamics chart tooltips reporting hovered data‑point values have been modified.
• Unit display for T0 parameters in UI elements and exported documents has been implemented.
• Fit decorators have been optimized to display four significant digits.
• Vertical axes in Dynamics charts have been optimized to use exponential notation when more compact.
• Dynamics Y‑axes have been set to display from zero to the maximum value.
• Fit plot navigation, Y‑axis clarity, fit‑text readability, chart titles, and tooltip usefulness and duration have been improved.
• A dialog in the Dynamics widget to configure and export a summary document of all experiment results has been implemented.
• Automatic updates of individual series tables after manual edits have been implemented.
• A button in the Dynamics dock widget to open the Advanced Report dialog (format and content selection) has been added.
• Peak‑based Auto Integration and series label assignment for Dynamics experiments have been added.
• General Dynamics series labels have been improved.
• Accessibility of the Enable/Disable Auto Adjust option has been improved.
• The ability to use Peak Annotations as labels in Dynamics tables has been enabled.
• A tabbed interface for generating Relaxation Plots in General Dynamics experiments has been added.
• Dynamics dialog options have been expanded, including:
  • Importing peaks or integrals
  • Fitting options for T1 and T2
  • Disabling peak position autocorrection
  • Setting a constant offset
  • Fitting multiple components
• The Fit dialog has been improved to provide failure‑reason feedback when fitting fails.
• The chart legend structure has been improved and is now interactive and auto‑updating.
• Options to show or hide series, points, and fits in Dynamics charts have been improved.
• A unified option to display tables with spectra in DOSY and Dynamics has been implemented.
• The ability to display residual graphs for each series in separate plots has been added.
• The Results window has been set to open automatically when the first curve is created.
• Series control and unified fit‑error highlighting have been enhanced.
• The ability to enable or disable spectra with automatic fit recalculation has been added.
• Automatic experiment and fit selection from pulse‑tagged spectra has been implemented.
• The ability to populate T1, T2, and T1ρ regions with peaks or integrals has been added.

Chemometrics

• Automatic display of PC1–PC2 scores and loadings plots has been implemented.
• The ability to modify bucket transparency in PCA and PLS has been added.

Mnova Gears

• Custom resources have been added to the Input tab.
• The option to configure decimal precision in the Mgears Viewer well plate has been added.
• Refinement of the Mnova Gears settings file (.mgrs) has been implemented to ensure DB search export correctness.
• A warning displayed when the Script to open file path is incorrect has been added.
• An error code triggered when the number of input files is zero has been added.
• The Test Custom Function button has been disabled when its checkable counterpart is inactive.

Chrom Cal

• Support for multiple MS functions has been added.
• Selection of injection and function indices for quantification has been enabled.
• Tolerance parameters and peak‑detection settings for EICs have been added.
• Analysis of UV‑only datasets has been enabled.
• ppb concentration units have been added.
• Case‑insensitive sample and CSV inspection has been implemented.
• Behaviour when editing Chrom Cal settings from the Gears Viewer with an invalid CSV path has been improved.

Fraction Analysis

• Analysis of Fraction Analysis results based on peak‑purity changes has been improved.

Affinity Screen

• The Search Ligands by name functionality has been added directly to the Overall Ligands Table.