What’s new in Mnova 14.2.0

0

Download Mnova 14.2.0

Mnova 14.2 (intermediate release)

Mnova 14.2 has just been launched as an intermediate release version with a high number of new features for most of our products and the usual bunch of bug fixes! We want to present you in this changelog page a list with all of them. You can find more specific information in our 'Top 14 highlights in Mnova 14.2' post.

  • Audit Trial
    • Verification operations are now included
    • Added ‘Domain’ field
    • Recorded scripting operations
    • Added parameters to ‘Create Attached Document Items”
    Binding
    • Included Median KDs in summary output (.csv)
    • Close Mnova documents during batch processing
    Chemometrics
    • 1D Profile analysis
    • PCA models and distances
    • Matrix evaluations of all spectra
    DB
    • Improved ‘DB View preferences’ error messages
    • Implemented different DB Browser layout configurations
    • Case sensitive DB text search completer
    • Aligned MS Spectra in search results
    • Enhanced DB Browser toolbar
    • Updated ‘dbPeakSearch’ example script
    • DBBrowser search results in descending score order
    ElViS
    • Importing new IR file formats such as .spa (Thermo) .sp (Perkin Elmer) and .spc B&Wtek
    • Implemented MetaData function of the serialization object
    Gears
    • The new MyGears Manager gives infinite automated workflows with a just one click in the Mnova interface
    • Improved Viewer with better handling of empty experiments
    • New function to use any ad-hoc search engine in the input which covers any possible case
    • Improved the design of the bricks
    • More features for notification by email
    IUPAC
    • Renumber molecule according to IUPAC name
    • Naming structures with charges in principal groups
    • Naming molecules with radicals
    • Naming structures with unexpanded labels
    • Naming simple inorganic molecules
    • IUPAC Name can handle isotopomers
    Mnova General
    • Improved reporting capabilities assigning ID's to layout template objects
    • Select stacked items graphically
    • Improved reporting parameters in the layout template
    • Support JCAMP-DX files prefixed with UTF-8 BOM
    • Keyboard Molecule Editor Mode
    • Enhanced ‘Split Document’ script
    • Improved reporting capabilities automatically adding structures to all pages
    • Enabled circular log files when working with Mnova in automation
    • ‘Synthetic Pure Shift’ script
    • Improved annotations - Ability to set background color of certain images
    Molecules
    • Extended templates for common structures
    • Create your own molecule template
    • Improved coordinate (dative covalent) bonds
    • Drawing radicals and lone pairs
    • Import .cdxml files from ChemDraw
    • Fragmentation tool in Molecula Ribbon
    • Extended list of template classes
    • Connect main molecule and template by bond
    • Display molecule template names
    • Draw structures from keyboard
    • Double Bond Equivalence (DBE) calculated in compounds table
    • Show explicit hydrogens in 3e
    • Display J coupling color map
    • Change bond type from context menu
    • Added subscripts to formula tooltips
    • Improved ‘Molecular Template’ table
    • Stereodescriptors displayed when isotopes present
    • Redesigned ‘Molecules’ ribbon interface
    MS
    • Chromatograms of MS2 and MS3 from Agilent Ion Trap files are now displayed correctly
    • The tolerance limits have been updated for both Elemental Composition and Relative Elemental Composition constraints (From 1.00 to 20.00 ppms or 0.10-0.50 Da)
    • Bruker Hystar data read correctly
    • Fixed the crash that occurred when exporting twice a predicted mass spectrum over a layout template
    • Molecule Match is now working as expected with molecules containing alias groups
    • Bruker MALDI files can now be loaded in Mnova
    • Fixed the bug in the Calculate Elemental composition tool that generated incorrect calculation from multiple charged species
    • Fixed the bug the occurred when loading Waters spectra (Linux)
    • Agilent GC data generated with OpenLab-CDS software can now be properly loaded to Mnova
    • Agilent LC/MS data can now be loaded in Mnova
    • The Mass Peaks table is now immediately updated after switching from a chromatogram plot to the mass spectrum
    • Solved problems of Shimadzu LC/MS data display in 14.1.1 and 14.2.0 beta
    • The display of theoretical MS in MolMatch was improved
    • Solved problem with Mass spectrum selection in Shimadzu data
    • The option "Select MS/UV Together" is now extracting the desired UV spectra
    • Fixed the bug with ¨Synchronized Chromatogram's Time Scale¨ option. Vertical panning is not synchronizing in all chromatograms anymore
    • An error message is now displayed if you try to open a file with an unknown format
    • Fixed Agilent GC files loading as blank items
    • The highlighting of MolMatch results is now saved along the Layout Template when the option to Plot setup is unchecked
    • Fixed Agilent Masshunter datasets loading error in Mnova x64 versions
    NMR
    • Peak Report of 2D HSQC when templates are applied is fixed
    • Report generation by clicking directly in the report button of the "Data Analysis" panel is now functional
    • Error message of invalid format is obtained after running the script "Multiplet Report to Spectrum" with an attached mol file
    • Referenced spectrum shift after applying a customization file in Parameters table is fixed
    • Shortcut R to switch between dimensions when pressed R several times works now as expected
    • 2D Resolution Booster with phase sensitive experiments
    • Fixed bug with bin region shifting when applied in a stacked with Absolute Reference. Now after applying a binning the resulting stacked of spectra shows the expected range
    • nJ-HMQC experiment is now recognized as HMBC when loaded to Mnova
    • The "recalculate J's" button works now as expected giving the correct J values and multiplet classes
    • The mismatch between multiplets multiplicity (class) an J couplings list is fixed. In the multiplet report, if the option "Reduce J list" is used, the number of J values reported for a given signal is consistent with the class
    • The Spectra Parameters are now displayed in a correct format in svg files
    • Fixed the problem in the CSV exported in a stack after making a binning operation. Now the files saved as NMR CSV matrix and NMR CSV matrix Transposed are as expected
    • Fixed a crash when running SMA analysis on 1D spectra
    • Fixed a crash that occurred when entering in Manual assignment mode using "Show the suggested assignments
    • The problem with Inova EXSY2D 2D spectrum loaded as stacked is resolved
    • Fixed the problems regarding the order of shifts in the Peak Report of a 2D spectrum
    • Importing spectra in Mnova 64-bit works now as expected
    • The integral slope correction intervals change now 0.0001 per click
    • Fixed bugs with Manual Threshold PP tool. Now after adding a first range of peaks you can add a second range of peaks and the previous ones don't get removed
    • Auto-integration prior to Auto-multiplet analysis doesn´t affect the qGSD residual values reported anymore
    • Fixed the problems regarding the order of shifts in the Peak Report of a 2D spectrum
    • Layout template are now applied correctly when using batch processing
    • Fixed the display of the remaining NMR spectrum when all the other NMR spectra are deleted
    NMR Assignments
    • Quality label in 2D spectra automatically refreshed after modifying the prediction
    • COSY and TOCSY correlations are not deleted when assigning the same correlation in the spectra
    • ‘Assignment quality’ calculation as expected for autodeducted assignments
    • Expected HSQC correlations when adding a HMBC/H2BC correlation
    • Assignment Quality is calculated correctly after deducting the chemical shifts for protons
    • Quality values are properly pasted under the assignment table after performing a Deduction action
    • The Assignment label (f1) remains after removing a link correlation
    • The redo command works fine if creating the multiplets on the fly when assigning
    • Transferring assignments from HSQC to 1H multiplets has been sped up
    • Quality values calculations behaves as expected
    NMRPredictor
    • Line width in predicted spectra matches with the line width specified in Prediction Options
    • Fixed bug related to symmetric couplings that were not recognized as equivalent
    • NMR prediction settings for HSQC is now displaying correctly the list of solvents
    • Fixed the font size of the prediction labels to correspond to the applied settings
    • Chemical shift and error predictions are now exactly the same with explicit or non-explicit hydrogens
    • Fixed the bug related to 1H prediction using Modgraph NMRPredict Desktop and Mestrelab predictor
    qNMR
    • Purity tool save results in the actual Mnova document
    • Resume a Purity analysis, starting with a pre-analyzed Mnova file
    • Enhanced reporting
    • New interface design - Dialogs are now native Mnova windows.
    • Integration between Purity and Mgears Purity
    • Errors in automation are now reported in the document and with hints to solve them
    qNMR (Batch)
    • Added a "No layout" and "Download layout" options to the Reporting settings
    • Implemenetd a warning system both in the document and in the Mgears log to inform about the lack of NMR data
    • Improved log for Purity Automation
    • Implemented more options in the reporting of Mgears Purity to allow full control
    • After fixing a result of an analysis coming from Mgears with Purity, it will be updated in the Purity viewer and also in the Mnova document.
    Scripting Engine
    • Export/Import NMReDATA files - processing information
    • Improved trace display and update behavior when the reference function was executed from scripting
    • Added ‘Mass Molecule Match Settings’ default values
    • Improved button icon configuration
    • Documentation update for NMRProcessing
    • Accessible Formula in Molecule Match
    • Loading text svg images directly into a Pixmap
    • Implemented a QFontDialog wrapper
    • Added TabText to TabWidget to get a lable from any tab
    • Added capabilities to create plots with lines and scatter
    • Implemented event when a current document changes
    • Cloning a compounds table in a document
    • Added ‘Chart’ property to the ChartView wrapper
    StereoFitter
    • ‘Histogram Results’ has a new way to visualize the configurational analysis results: pAIC, the logarithm of the AIC score
    • Each of the bars on the ‘Histogram Results’ window can be toggled on or off using a checkbox at the top of the window
    • ‘Histogram Results’ can now be saved as a picture file to disk, and/or copied to the clipboard
    • StereoFitter now has two calculation methods: ‘Levenberg-Marquardt’ (present in the previous version ); and, ‘Non Negative Linear’
    • It is possible to constrain the calculation to a defined maximum number of conformers per solution, or choose ‘Automatic’
    • A progress bar is now displayed in the popup window while StereoFitter is calculating the best fit
    • GMMX conformational search now has an Options window to set parameter values
    • StereoFitter can now parse and use two new statements from an input file: ‘nonoe’; and, ‘J-coupling groups’
    • Ability to read conformers from Jaguar
    Structure Elucidation
    • Handle splitting carbon signals (C-F, C-P, etc.)
    • Elucidate structures with up to 255 atoms
    SQA
    • Report Peak height
    • Store setting options in saved SQA *.datafile
    Verify (Batch)
    • Remove the automation launchers from the Batch Verify installer
    • Added more options for the layout of the output in Verify

Download Mnova 14.2.0

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

  • Annotations
    • Imported SVG image are now scalable
    Audit Trial
    • Included elemental composition settings
    • All Mass Prediction results are recorded
    • ‘Edit Assignment’ command is now not added when removing a unassigned multiplet
    • No wrong commands added when moving an assignment label
    • 'Edit Multiplet' commands are now not generated in duplicated
    • Using the ‘Undo’ button when assigning multiplets on the fly records the expected results</li
    Binding
    • Exporting the results file shows all rows with the expected results
    • The zoom view remains the same when doing double click on a peak series label as expected
    Chemometrics
    • Imported Sparky 2D peak files are available in the CCSD peaks table
    • Improved ECHOS analysis with stacked 2D spectra with different intensity scales
    • Improved ECHOS analysis also for identical spectra with same intensity scales
    • Improved ECHOS analysis also for identical spectra with same intensity scales
    • ECHOS analysis: Auto Noise Level takes now into account blind regions
    • Improved ECHOS analysis also for identical spectra with same intensity scales
    Chromatography
    • Color change of spectra in a Chromatogram stack is now available
    • Stacked item visibility when toggling works as expected
    Data Analysis
    • Hovering over all DA regions handlers the cursor changes to horizontal double arrow as expected
    • Applying ‘Integration’ and ’Local Phase Correction’ when generating an Integral graph in ‘Data analysis’ generates the expected results
    Data Processing
    • Assignment qualities are now being calculated and displayed on the Assignments table
    • Assignments labels match with multiplet assignation labels as expected
    • Expected assignments are now achieved for 1H+HSQC+HMBC when running verification analysis
    DB
    • DB Browser: The large text field contents can be displayed completely by double clicking on the desired field
    • Order of the columns in Table View is properly remembered
    • Pasting different MS spectra from the same molecule shows the expected results
    • Solved issue when creating a combined query (Database/Advanced Query). Any molecule in the document shows up just once now in the query
    • Certain language translations on the DB plugin have been amended
    Gears
    • Removed the duplicated spectrum types in Type Selector dialog
    • The function to fix the document (fixDocument) is now working correctly when the molecule has a text associated
    • The processing templates in Mgears are now only handled using the table. The Base Folder and Path Masks fields have been removed
    • Fixed the bug with the processing templates assigned to "1D" type that were being ignored with actual 1D spectra
    • The function to sort the list of selected bricks is working as expected according to the plugins priority list
    • A new option called "Auto Attach Traces" was implemented under Mgears Settings tab to allow the users to automatically attach 1D spectra as horizontal and vertical traces in 2D spectra. With the option selected, the HSQC with the 1H spectrum is correctly added as the horizontal trace in the HSQC spectrum
    • Fixed the bug that was generating an error message after trying to run Mgears
    • Mgears dialog now closes automatically after finishing the run in batch mode (from Disk)
    • Processing template paths are not checked anymore when not used
    • Fixed the bug with SQA analysis that is now working correctly from Mgears
    • Corrected the content of the tooltip that appears when hovering over the text box next to ¨master file¨. It now explains the master file purpose and how to use it.
    • Fixed the bug with the ¨Allow Gaps in Results¨ option that now works correctly and independently of the Debug settings.
    • ElViS spectra are now detected by Automatic inspection in Mgears
    • The presence of a coma "," in the path to the results folder is now compatible with Mgears
    • MyGears is now working correctly
    • The "Clear Results" option in Mgears Viewer is now working as expected: no Mnova document is left opened
    • Recalculating old QCProfiling Results from Mgears Viewer is now performing correctly
    • Score values are now reported correctly in Plate Well View in Mgears Viewer
    • Mgears Viewer is not saving a ¨.result¨ file anymore when the the decision is not to save recalculated results
    • It is possible now to use expressions in the to filter by filename
    • Fixed a bug in debug mode when running MGears
    • Improved the formatting of the scripting log: no blank lines when the log text is void in the Analysis Engine; no repeating dates if the log is coming from a script or a plugin that already has a date; and the line that says if the execution of a script is successful is printed after writing the log coming from that script
    • Files that are not detected correctly when using Mask for Automatic Detection are now categorized as 'Unknown'
    Installer
    • Mnova-14.2.0-25907 can be installed and run under Ubuntu-20.04 64bits
    IUPAC
    • Improved naming of aromatic cationic compounds
    Mnova General
    • Reporting templates remember font size and other settings as expected
    • ‘Customize parameters’ dialog does not reappear after closing
    • Templates created from other templates do now not remove the metadata of text boxes
    • Unist.exe file is working as expected when uninstalling Mnova
    • ‘Adjust the stacked items’ tool from Stacked or Superimposed views works fine
    • Detection of symmetrical atoms using the ‘Always assign together the symmetrical atoms’ is now working
    • Able to carry out SMA analysis with as expected
    • The Molecules present in the Compounds table remain when applying the layout template as expected
    • Folder name (Mac version) appears now in Data Browser when adding a folder via drag & drop
    • Improved saving performance as sdf files from the "3D Molecule" window (including single conformers)
    • Processing template action issues are now resolved
    • Mnova 14 works properly on Mac OS Version 11 (Big Sur)
    Molecules
    • Improved performance when doing copy/paste of molecules from Mnova to other drawing packages
    • When splitting a molecule from the ‘Compounds’ table, fragments are treated as separate molecules as expected
    • Applying GMMX to the same molecule several times gives the expected same results
    • Identical structures (but different SDF tags) imported in Mnova are not considered as equal structures on the compounds table as expected
    • Generating a molecule from SMILES works now with any Open Babel software version
    • After applying ‘Show explicit hydrogens’ the Undo/Redo tool works as expected
    • Atoms of deuterium or tritium are now properly taken into account to calculate the stereo descriptors
    • One atom molecule can be imported from CDX, CDXML or SKC files as expected
    • Improved molecule copy/paste performance from Chemdraw into Mnova for all software versions
    MS
    • Chromatograms of MS2 and MS3 from Agilent Ion Trap files are now displayed correctly.
    • The tolerance limits have been updated for both Elemental Composition and Relative Elemental Composition constraints (From 1.00 to 20.00 ppms or 0.10-0.50 Da)
    • Bruker Hystar data read correctly.
    • Fixed the crash that occurred when exporting twice a predicted mass spectrum over a layout template.
    • Molecule Match is now working as expected with molecules containing alias groups
    • Fixed the bug the occurred when loading Waters spectra (Linux)
    • Bruker MALDI files can now be loaded in Mnova
    • Fixed the bug in the Calculate Elemental composition tool that generated incorrect calculation from multiple charged species
    • Agilent GC data generated with OpenLab-CDS software can now be properly loaded to Mnova
    • Agilent LC/MS data can now be loaded in Mnova
    • The Mass Peaks table is now immediately updated after switching from a chromatogram plot to the mass spectrum/li>
    • Improved display of theoretical MS in MolMatch
    • Solved problems of display Shimadzu LC/MS data in 14.1.1 and 14.2.0 beta
    • The highlighting of MolMatch results is now saved along the Layout Template when the option to Plot setup is unchecked
    • Solved problem with Mass spectrum selection in Shimadzu data
    • Fixed the bug with ¨Synchronized Chromatogram's Time Scale¨ option. Vertical panning is not synchronizing in all chromatograms anymore
    • Fixed Agilent GC files loading as blank items
    • An error message is now displayed if you try to open a file with an unknown format
    • Fixed Agilent Masshunter datasets loading error in Mnova x64 versions
    NMR
    • Report generation by clicking directly in the report button of the "Data Analysis" panel is now functional
    • Error message of invalid format is obtained after running the script "Multiplet Report to Spectrum" with an attached mol file
    • Referenced spectrum shift after applying a customization file in Parameters table is fixed
    • Fixed the shortcut R to switch between dimensions when pressed R several times
    • Fixed bug with bin region shifting when applied in a stacked with Absolute Reference. Now after applying a binning the resulting stacked of spectra shows the expected range
    • Fixed multiplet creation and the incorrect J value
    • Fixed bug related to nJ-HMQC that is now recognized as HMBC when loaded to Mnova
    • Fixed issue with MnovaBETA crashing when adding a multiplet in a 2D spectrum
    • The mismatch between multiplets multiplicity (class) an J couplings list is fixed. In the multiplet report, if the option "Reduce J list" is used, the number of J values reported for a given signal is consistent with the class
    • Fixed the problem in the CSV exported in a stack after making a binning operation. Now the files saved as NMR CSV matrix and NMR CSV matrix Transposed are as expected
    • The Spectra Parameters are now displayed in a correct format in svg files
    • Fixed a crash when running SMA analysis on 1D spectra
    • Fixed a crash that occurred when entering in Manual assignment mode using "Show the suggested assignments"
    • The problem with Inova EXSY2D 2D spectrum loaded as stacked is resolved
    • Fixed the bug with spectrum importing in Mnova 64-bit
    • The integral slope correction intervals change now 0.0001 per click
    • Fixed bugs with Manual Threshold PP tool. Now after adding a first range of peaks you can add a second range of peaks and the previous ones don't get removed
    • Auto-integration prior to Auto-multiplet analysis doesn´t affect the qGSD residual values reported anymore
    • Fixed the problems regarding the order of shifts in the Peak Report of a 2D spectrum
    • Fixed the shifting of 2D multiplets that occurred after doing verification
    • Layout template is now applied correctly from the Batch Processing
    • Fixed the display of the remaining NMR spectrum when all the other NMR spectra are deleted
    NMR Assignments
    • Quality label in 2D spectra automatically refreshed after modifying the prediction
    • COSY and TOCSY correlations are not deleted when assigning the same correlation in the spectra
      ‘Assignment quality’ calculation as expected for autodeducted assignments
    • Expected HSQC correlations when adding a HMBC/H2BC correlation
    • Assignment Quality is calculated correctly after deducting the chemical shifts for protons
    • Quality values are properly pasted under the assignment table after performing a Deduction action
    • The Assignment label (f1) remains after removing a link correlation
    • The redo command works fine if creating the multiplets on the fly when assigning
    • When assigning two atoms to 1H background multiplets only one is assigned to a common 2D multiplet
    • Transferring assignments from HSQC to 1H multiplets has been sped up
    • Quality values calculations behaves as expected
    NMR Predictor
    • Line width in predicted spectra matches with the line width specified in Prediction Options
    • Fixed bug related to symmetric couplings that were not recognized as equivalent
    • Fixed the font size of the prediction labels to correspond to the applied settings
    • NMR prediction settings for HSQC is now displaying correctly the list of solvents
    • Fixed the bug related to 1H prediction using Modgraph NMRPredict Desktop and Mestrelab predictor
    • Chemical shift and error predictions are now exactly the same with explicit or non-explicit hydrogens
    qNMR
    • Solved problems with Experiments Libraries in Purity. It is now possible to create a new empty library and generate a new experiment even if there is already an existing one in the same folder
    • Fixed a bug with Purity calculation after loading a Reference library
    • Fixed the error that occurred after trying to load a Mnova Document (Concentration analysis)
    • "Use Labile Protons" option in Concentration Settings is now working correctly
    • When loading the purity results, the settings related to the Advanced Report are now saved correctly and not lost
    • Fixed the bug with Purity References Library ¨save as¨ and ¨load¨ dialogs
    • The results table header is now updated only after a calculation and always after loading results from a document
    • "Advised processing" button now works correctly, and "Custom Analysis Settings" buttons are only enabled when an NMR spectrum is active under Mnova
    • Manual changes in ranges of references integrals are now respected when running a purity analysis
    • When the References Library is loaded for the first time, Purity loads the reference compound indicated in the document correctly
    • The quality of icons in the main menu was improved
    • "Discard Mismatched Assignments when Available" option is now working as expected
    Structure Elucidation
    • Fixed the display of dialogs in Elucidation Constraints that showed partially cut off (Mac version)
    • Fixed the crash that occurred when trying to "generate structures" in SE
    • 1D and 2D multiplets are now supported in the elucidation process
    • A warning message is displayed and the generation of structures with SE is aborted when trying to generate structures with a number of atoms higher than 255
    • Fixed the SMA crash that occurred after using the Pattern recognition function
    Scripting Engine
    • The trace display and update behavior when the reference function was executed from scripting is improved
    SQA
    • Fixed the problem with the ¨save as txt¨ feature in SQA Results Viewer
    • The SQA layout is now properly applied to the separator symbol between spectra in the results viewer
    • Fixed various bugs related to multiplets properties and peak picking after running SQA
    • Blank spaces are not allowed values in Peak Width and Peak Intensity fields in SQA. An error message will be displayed
    • An error message is now generated when the minimum value parameter of SNR Test (SQA analysis) is not a number
    • Error messages obtained after running an SQA analysis were improved. The row number where the error occurred is now specified in the message
    • Blank spaces are not anymore recognized as zero in acquisition and processing parameters tests in SQA
    • Fixed the numeric relational operators fail in SQA with string values
    • SQA analysis using settings that contain multiline string and single quotes is now possible
    • Carrying out Phase test does not influence the result of the SNR test in SQA
    • Fixed bugs related to opening SQA and associated the adequate error messages
    Verify
    • Fixed a bug in the assignments when using the Verify plugin
Share.

About Author

Enrique Sánchez

Scientific Content Editor at Mestrelab Research S.L. Read his profile here.

Leave A Reply