What’s new in Mnova 14.2.2



Download Mnova 14.2.2


Mnova 14.2.2 (minor release)


Mnova 14.2.2 has just been launched as a minor release version that includes a large number of plugin installer updates, a major update of our Mixtures Analysis by NMR (SMA) plugin, including a new Gears automation brick (Gears SMA), as well as the usual bunch of bug fixes!

A list of all the changes in this revision is included on this changelog page:

  • Gears Automation Suite
    • It is now possible to modify plugin settings and update results while reviewing results with the Mgears Viewer. A button to call Mgears has been added to the viewer dialog and must be configured in the viewer's settings.
    • A new option has been added to the Analyze Again menu to reanalyze a whole dataset while reviewing results with the Mgears Viewer.
    • Automatic restart of Mgears resuming analysis after rebooting the system is now possible.
    • Improved result visualization with the Mgears viewer.
    • Mgears is now able to handle Order files. The order files (*.mgo) can be used in disk or real time modes. This functionality is only available with an active Machine-to-Machine License.
    • A new option to support Custom formats has been added to the input dialog. Custom masks can be defined in the mask manager. This functionality is only available with an active Machine-to-Machine License.
    • An option to Protect PDF from Editing has been added to the PDF options is the Output tab of Mgears (Windows and Linux).
    • You can now import recently used settings in Mgears. The last five settings used are displayed and can be selected in the menu under Import Settings.
    • A new option to include a Summary Script that will run at the end of a batch analysis has been added in the Output section of Mgears. This option works with Disk and DB modes and is disabled when working in Real Time mode.
    • A button to save settings directly to Icon NMR automation folder has been added to the export settings menu. Now 2 options to export settings are available: Export Settings: the user selects the location to save the settings file; Export Settings to IconNMR: saves the results in a predefined folder.
    • The log file of Mgears will no longer list all the available plugins. The available plugins will only be listed when the Debug log mode is active.
    • Added a message to the installers of Gears IUPAC Name, Gears Verify and Gears DB Search to warn about dependencies with corresponding Mnova plugin.
    Mnova General Suite
    • Mnova is now supported by Fedora 34.
    • Mnova is supported by Ubuntu 20.10 OS.
    • A new button is added to the MS tools ribbon, to enable/disable live crosshair view.
    • The original 'Auto Scale' button and 'Scale' ribbon group show as 'Auto Normalization' button and 'Normalization' group.
    • New option to specify a time offset from the scripting engine to plot NMR spectra from a specified time in reaction monitoring.
    Mixtures Analysis (SMA)
      • The SMA dialog has been relooked to allow an easier and more intuitive workflow.
      • A new option has been added to load the SMA results and related information from an active document into the SMA panel.
      • A new button to clean parameters and metadata has also been added to the SMA dialog.
      • An option to sort alerts by compounds or by time has been added.
      • The semicolon “;” is now accepted as a separator in the comment field.
      • Now you can specify and read the Mixture name from the comments field of the sample’s Parameters Table.
      • A new option has been included for adding spectra to the mixture directly from an open Mnova document.
      • The SMA Experiment Assistant is renamed to Database Assistant and has been improved by aggregating various new features.
      • The color options for mixture compounds have been diversified. A whole color palette is now available.
      • The Pattern Recognition options were removed from the general SMA settings and are re-located to the Compound Formula section in the Mixture Creation/Edition dialog.
      • SNR results are now added to the SMA result table and reports when required, and are automatically recalculated if changes are made in the multiplets selection.
      • The options Check Js, Check Relative Areas Ratio, Check Multiplicity, Verbose Pattern Recognition Algorithm, and Verbose Error logging have been grouped in the new section Flags.
      • The options to Save settings and Load settings have been implemented in the Settings dialog.
      • It is now possible to Read parameters for each spectrum on the stack from the comments field for the PCA analysis.
      • The order of the compounds in the results table can be changed by clicking in the headers.
      • When running an experiment Suitable for PCA, the buttons to Run PCA and Export as CSV are now displayed after the analysis is finished.
      • Now, after performing a SMA directly from Mnova or from Mgears, the results are automatically saved.
      • An option to Update Mixture has been added to the SMA compound details
      • Two buttons for generating Quick and Advanced Report of the analysis are now available in the SMA dialog.
      • Advanced reports with different formats (Mnova, PDF, html, xml and csv) are now available and fully customizable from in the Settings dialog.
      • It is now possible to choose the number of decimals to show in the results table and reports.
    Batch SMA
    • The former launchers for Batch SMA and the SMA listener have been removed from the installer of Batch SMA.
    • An Mgears plugin for automated batch or RT SMA has been created (see Gears SMA).
    • SMA experiments “suitable for PCA” cannot be run in automation. When trying to run such experiment the analysis is not executed, and the log file generated provides information indicating that this .exp file cannot be used in SMA-Mgears.
    • A new option named "Use Absolute Values" was added to the SMA brick settings dialog.
    • After some minor bug corrections a new version Mnova qNMR 3.0.2 is released with Mnova 14.2.2.
    • After some minor bug corrections a new version Mnova Screen 1.3.4 is released with Mnova 14.2.2.
    • OpenMP parallelization of conformational search (GMMX) and data fitting jobs with nearly linear scaling up to at least 16 processors. The number of threads can be set through the graphical interface or the input file.
    • Implementation of the “static” version of the MMFF94 force field and improved parametrization. The MMFF94s version of the Merck force field reinforces planarity of amides. The updated parameters from Sanders et al (2019) are available in this version of the force field.
    • Checking of allene and amide stereochemical configuration in GMMX conformational searches
    • Improved support for Jaguar NMR computations
    • Handling of new restrictions in the input file:
      • J-coupling averages. Useful for fitting long-range J-couplings involving methyl groups.
      • Pseudocontact shift restrictions. Fittting of pseudocontact shift data obtained in paramagnetic systems.
      • Unsigned chemical shift differences.

Download Mnova 14.2.2

Are you keen on finding a particular bug fix that perhaps you reported to us? This is the list with most of the bug fixes included in this version:

  • Assignments
    • Updating an assignment shift after editing a linked multiplet works as expected.
    • Issue when naming a database with white spaces has now been resolved.
    Data Analysis
    • Regions defined in 'Data Analysis' are now applied to the correct spectrum even when the order of the stack is previously carried out.
    • Enhanced "Peak by Peak" and "Manual Threshold" tools for more effective peak search.
    Gears Automation Suite
    • The problem detecting JEOL data was resolved. Now datafiles are correctly detected and the name of the experiments is matching with the JDF files as expected.
    • Solved the bug that was impeding the Mnova and PDF files to be saved back to the Arxspan ELN after Mgears analysis.
    • Fixed the bug causing the processing error after installing Mnova without ElViS.
    • Fixed a bug that was causing an error when dataset name contains lower case characters.
    • The problem causing masks to get mixed up in the masks manager has been solved.
    • Results in the well plate are now correctly updated when the results to show option is modified in the Mgears Viewer menu.
    • Fixed a bug that caused wrong experiment name assignment by Mgears.
    • When loading settings in Mgears, Path Masks are now loaded correctly in Manual Detection mode.
    • Fixed a bug that was causing an error message when batch analysis finishes in Linux.
    • Fixed bugs using the manual mode in real time.
    • Fixed issue using the substring (strict) mode in the regular expression filtering.
    • Fixed errors in the naming algorithm that were causing a wrong detection of input data.
    • Fixed an error that occurred when importing data in the CSV engine.
    • Minor bug fixes in Purity and Concentration plugins.
    Mnova General
    • NMR error summary are now properly displayed on the 'License Manager' window.
    • Opening folder using the data browser are giving the expected behaviour also for Mac OS.
    • Selecting 'Large' on the menu 'Interface>>Event Buffer' is now giving the expected results.
    • Script "1D custom CSV" is now performing correctly when saving the imaginary part of a spectrum
    • Editing integrals (chaging bias ¬ slope) in a crowded document is working as expected.
    • Memory leak issues when using Mnova BioHOS has been resolved.
    • Fixed a bug that caused a wrong retention time range for UV spectrum displayed after changing the reference peak and aligning traces. Now the RT is correctly updated.
    • Able to run molecular match analysis correctly without issues about requering the original datasets.
    • The constructor takes now into account the units information from script parameters.
    • Parameters from Agilent Chemstation datasets are correctly parsed from UV, MS file headers into the HEADERDATA parameter block.
    • The alignment slope is now added in the chromatograms I/O functions.
    • Fixed a bug on the audit MS plugin allowing to siaply Molecule Match setting correctly.
    • The active function button in MS browser works now as expected.
    • Filled peaks in chromatograms displaying correctly now for baselines below and above zero.
    • LC time axis synchronization works as expected for Manual Zoom.
    • Mol Match results when switching back from another document are now displaying correctly.
    • Reversing peak wedges show the correct integration results.
    • Fixed an error in the comparison between peak ranges and plot ranges.
    • Corrected RT values for a chosen Uv spectra when the MS reference is changed.
    • Multiplets remain as expected on the spectrum after modifying the multiplet range.
    • Title name are displayed correctly after loading the data.
    • Fixed a bug when trying to a DOSY Transform with option"GSD analysis".
    • Improved Auto-multiplet analysis to calculate all the multiplets.
    • Improved scale referencing to give the expected results.
    • Improved location of the multiplet label.
    • Multiplets names remain after performing a peak picking analysis.
    • Fixed a big with formula display in the "Mixture Creation/Edition" dialog.
    • Fixed a bug that caused an error when running a PCA analysis with SMA.
    • Changed the peak picking analysis made with SMA using "Peaks" mode to match the analysis made by Mnova.
    • The values of PW, RG and NS can now be used in the reference as expected.
    • When running an analysis on a 2D spectrum, information about the ranges and the spectrum acquisition parameters are now correctly displayed in the Quick and advanced reports.
    • Fixed a bug that caused error alerts when using experiments created with old versions of SMA (1.0) with newer versions.
    • The option "Calculate SNR" is inactivated when a library involving 2D spectra is loaded in SMA.
    • Fixed the error that occurred after running an SMA analysis with the option to apply a processing template.
    Batch SMA
    • Fixed a bug that was impeding the use of processing templates for experiments run with Batch SMA.
    • Fixed a bug that occurred when trying to calculate SNR with batch SMA. Now it is possible to perform an SMA analysis from Mgears without problems.
    • Importing charged structures works now as expected.
    • Fixed a bug which prevented the determination of conformational amplitudes for the whole ensemble (NAMFIS-like) using the non negative linear least squares algorithm.

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