What’s new in Mnova 14.2.1

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Download Mnova 14.2.1

 

Mnova 14.2.1 (minor release)

Mnova 14.2.1 has just been launched as a minor release version with a great number of new or enhanced 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 selected  Top highlights in Mnova 14.2.1 post.

  • Assignments
    • Enriched HSQC assignments qualities
    • Refined assignment of CH2 implicit protons
    • Enhanced NOESY correlations
    Audit Trail
    • General improvements in the NMR Analysis audit trail
    • Included information about printing or saving to PDF operations in the audit trail
    • Increased information about signature status to the header/footer of the page
    • Added an ID and a public key to the audit trail
    Chemometrics
    • ECHOS settings improved by adding a numerical value of the noise level (threshold)
    Data Analysis
    • More control of the derived equation when reported on a page
    • Improved fitting to customized equations
    DB
    • Added option to display duplicate database search hits at the end of the list
    • Source info is kept when pasting from MnDB
    • New Molecule Search button to query the Molecular Mass search type (Average Mass, Monoisotopic Mass, Exact Mass, MW or ‘Any’)
    • Combined Mass Spectrum and Mass (numeric) search
    • Allowed peak search tolerance to be as small as 0.001 ppm
    • Ability to remove the Default Search results fields
    • Remember item type / field restrictions on DB searches
    • Fixed script Database / Export to CSV
    • DB Browser enhancements:
      • Wrap long text fields at any character
      • Mass Spec drawing to take up more of drawing area
      • Widgets from different views are now coordinated
      • When deselecting all fields from one item, these don’t get deleted from the ‘Item View’
      • Refresh fields in ‘Form View’
      • Allow users to change orders of columns in the ‘Tile View’
      • ‘Table View’ allows to restrict the # of rows for each record
      • Improvements under NIST/MS Default Settings
    ElViS
    • Importing text files greatly improved
    • Enhanced layout template
    Gears
    • Supported Chromatography data analysis
    • Added option to force Mnova Gears to retry opening a dataset after an error
    • New functions to read the sample position in the well plate from the input and display it in the proper cell in the viewer
    • Ability to read SMILES strings found in a CSV filtering file and recognize them as molecular structures
    • Improved usability and design to make Gears interface more user friendly
    • Ability to read the MS .DX input files
    • Added the .lcd extension to the default masks in the Mask Manager dialog
    • When using a Custom Function to detect input data, a warning symbol appears next to the inspect button with a tooltip indicating that a custom scripting function is active
    • Ability to change the name of the experiments by adding a script to the Processing tab
    • Added a new advanced option to Join similar data in the same group in real time mode
    • Improved the Mapping File configuration and visualization options
    • Release of the following Gears bricks:
      • MPublish 1.0
      • MS Scan 1.0
      • Peak Report 1.0
      • Multiplet Report 1.0
      • IUPAC Name 1.0
      • DB Search 1.0
    Line Fitting
    • Improved line fitting region appearance. Now all the characters of the name are included in the Line Fitting Label
    • Enhanced manual peak position adjustment
    Mnova General
    • Improved rendering of html tables in the document
    • Improvements in the ODT support in Mnova
    • Ability to auto save documents
    • "Modern" interface is shown by default
    • A md5sum is added to the audit trail when inserting OLE objects
    • Options to “log-overwrite” and “no-log-overwrite” are added to the console commands
    • The "Peak Fit" method is set as default in DOSY transform dialog
    • Ability to move the center of a 2D multiplet manually by unchecking the “Auto” option and entering the shift (f1 and/or f2) in the multiplet manager
    • Release of Mnova Gears 2.2.0
    • Release of Gears Peak Report 1.0.0
    • Release of Gears Multiplet Report 1.0.0
    • Release of Gears MPublish 1.0.0
    • Release of Gears IUPAC Name 1.0.0
    • Release of Gears MS Scan 1.0.0
    • Release of Gears DB Search 1.0.0
    • Release of Batch qNMR 3.0.1
    • Release of qNMR 3.0.1
    Molecules
    • Molecule automatic re-scaling options greatly improved (bond width and spacing)
    • Ability to Import structures from Chemdraw with Greek letters in the numbering
    • Molecule Formula and MW are calculated correctly for molecules with labels
    NMR
    • Relative integrals and nuclides are kept after a normalization
    • Enhanced 2D multiplet analysis: force multiplet creation in any selected region
    • Improved peak merging: original areas are kept after the merge
    • Aligned spectra get misaligned after binning in the resulting csv file
    • Enhanced 2D spectrum alignment: blind regions (or cuts) are not used for alignment calculations
    NMReData
    • Ability to export 2D multiplets
    Scripting Engine
    • Improved scripting network tools
    • Added more functionality to manipulate charts from scripting
    • Ability to add graphs to document from scripting
    • Added function to the Molecule object to delete assignments
    • Added function to the Document class to Export a PDF
    • Enhanced Scripting Engine documentation
    • Ability to provide automatic script transformation to the classes QPoint and QPointF
    • Added a new toJSON function in the ByteArray wrapper to provide an enhanced JSON representation
    • Ability to add widgets in a GroupBox object that is part of a loaded UI
    • New function to convert XML into JSON file
    • Enriched controls for the visualization of the multiplet integral ranges
    • A new property FileInfo.completeBaseName to return the correct value for baseName when name contains more than one period character
    • Added the function “createIUPACname” to the Scripting Engine documentation
    • Implemented a new feature for coloring specific areas of a Chart
    • Added a function “setLegendMarkerVisibility” to show/hide some series from the legend of a Chart
    StereoFitter

    This new version v1.1,1 comes with the following main improvements:

    • New StereoFitter engine with a much lower memory footprint which allows the handling of large conformational ensembles
    • New control options on the GMMX options panel
    • Ability to see/edit the input file before running StereoFitter computations
    • Improvements on the process of manual addition of NOESY/ROESY correlations
    • Handling of ROESY spectra in the Auto NOE calculations
    • Improvements on the automatic calculation of NOE distances
    Structure Elucidation
    • Replaced 'Manual Peak Picking' button by 'Manual Multiplet' button

Download Mnova 14.2.1

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
    • Assisted Assignment is working correctly in 1H and 13C spectra and the suggested atoms in the "Molecule Window" are properly highlighted
    • Assignment is now removed from the 2D spectrum after being removed from Assignments Table
    • Quality value is not updated anymore when an assignment is modified in a document with data from Verify
    • Fixed a bug that ocurred when assigning diastereotopic protons in HSQC: Now, when two multiplets (background and real) are found in the same region, the background multiplet is discarded if there is some intersection between both
    • When hovering the mouse over any row of the Assignments Table (Atom or NOE information acquired from StereoFitter) all the expected atoms are highlighted correctly in all the windows (Molecule pasted in the page, Compounds table, Molecule Window and 3D Molecule panel)
    • When pressing the Deduce button with Background Analysis ON, NOESY multiplets are now automatically added and the expected NOESY correlations are obtained
    Audit Trail
    • Importing identities generated from Mac version Mac-User1.mnid into Windows version of Mnova, or from Windows version Test.mnid into Mac version of Mnova, works correctly now
    • “Reference by Solvent” action appears now in the Audit Trail when applied from with the Advised Processing
    Binding
    • Negative KD values are now excluded from the calculation of the averaged KD when the peak series are automatically added from scripting
    • When undoing the automatic peak filtering, the previous selection is restored and the average Kd is recalculated
    • Corrected the default sorting of peaks in the Chemical Shift Perturbation Table
    Chemometrics
    • A new option was added to ECHOS for selecting the Noise Level value (threshold) manually
    Data Analysis
    • Data Analysis Table shows correct integral range values
    • Fitting curve is now displayed as a curve, not line segments between points
    DataProc
    • Enhanced performance of the 'Spectral Similarity' script
    ElViS
    • Implemented functions to work with ElViS tables not taking into account the Peaks case
    • Ability to import .txt files correctly with header contaning special characters
    • .csv and txt files from FT-IR spectra are now properly recognized when loading with the ElViS converter
    • Displayed correct colors when adding/replacing spectra in a stack
    • Vertical axis values are correctly recovered upon undoing the stack action
    Gears
    • Corrected a bug with Mnova Gears Filtering option in Real time mode. Now when the filtering option is hidden (disabled) no filtering is applied to the input data
    • Removed the feature that allowed users to copy the data to a local directory in real-time mode
    • Improved the 'Back to Default' behavior in the Masks Manager
    • Fixed the error that occurred when trying to retrieve well plate positions from input mapping file to load results in the Gears Viewer
    IUPAC Name
    • Improved performance for computing the IUPAC name analysis
    Installer
    • Issues when installing Mnova (Unchecking the MS plugin) have been resolved
    Line Fitting
    • Correct behavior when the 'Line Fitting' dialog when inserted in Mnova together with other dialogs
    • Name of the Line Fittingregions is now properly display including all characters
    MS
    • Error (mDa) is now correctly calculated in Molecule Match table
    • The script function 'RemovePeak' from a mass item plot works with the active plot as expected
    • Enhanced visualization (View Molecule Match Results) by adding an update function
    • Ability to correctly acquired Thermo LC-MS data
    • Issues when extracting a plot from a Mnova document have been resolved
    • Improved codification error in files
    • Ability to open MS data from Bruker microTOF
    • Issues when MS data is loaded into Mnova displaying an unexpected plot have been corrected
    • Bruker Xmass datasets are now displaying the expected results
    • Issues in the installation of Bruker Provider to support Bruker MS Data format have been resolved
    • Expected behavior after importing Thermo or Shimadzu Data using certain Mass settings
    • Ability to import Advion MS data correctly
    • Expected single copy of the spectrum when importing MS Data from the DataBrowser
    • The MS Prediction ribbon group was moved to the Prediction menu as 'MS Prediction' to make it visible all the time
    • Improved results performance for DAD chromatograms at a particular wavelength when applying a template
    • Mass spectrum is now displayed in centroid mode when loading a mass item via 'Preferences/Mass/Setup'
    Mnova General
    • Expected behavior when loading Bruker spectra after dragging it from DataBrowser
    • Issues when loading zipped NMR data recognized as MS spectra have been resolved
    • Improved performance when applying MS layout templates without GUI
    • Applying layout templates without GUI in ElViS plugin now generates the expected Parameters table
    • MS settings are now saved correctly (Preferences Menu)
    • Issues with Mnova starting in CenOS 7 have been corrected
    • MlMatch table is now populated as expected when applying a layout template in the background version of Mnova
    • Improved performance when importing big NMR data files
    • Expected behavior when applying a layout template for Mnova Gears Multiplet Report and Peak Report plugins
    • Issues with the Spin Simulation Widget have been resolved
    • Fixed an issue in which 113Cd Nuclei was recognized and saved as 13C spectrum. Now 113Cd is correctly identified
    • When the "Script: NMR peak table (.csv, .txt)" is used, the resulting csv document is now created with the information corresponding to the settings of the peaks table specified by the user, as expected
    • Data including different molecules and spectra is now loaded correctly, (each molecule with its corresponding sprectrum) when dragged & dropped into Mnova
    • Font properties of Peak and Multiplet report apply correctly now
    • Implemented a Lock Aspect Ratio option for images
    • Corrected a bug in which Automatic Apodization was applied when loading a 2D spectrum even if this option is unchecked. Now, Automatic Apodization is performed only when the corresponding option is checked and apodization parameters are not imported
    • Fixed a bug that impeded the color modification of the vertical and horizontal lines on an NMR spectrum (Assignments)
    Molecules
    • Expected behavior for the script testEqual when two molecules are equal
    • Issues when editing the label of an unknown compound added via 'Add' button have been resolved
    • Improved performance generating wedge bonds when using the 'Generate steroisomers' tool
    • Applying the 'Expand Label' action in an atom label bonded with a stereobond shows the expected results
    • Issues when Importing a mol file for certain molecules show the expected results (without any additional protons)
    • Structure displayed in the "Molecule Window" is now associated with the structure in the active page
    • Expected conformers obtained when running a GMMX analysis
    • Loading an sdfile without the end line "$$$$" generates now the expected molecule
    NMR
    • Fields displayed for the edited Multiplet command in the Audit Trail show now the expected results
    • Baseline correction is not applied on a local region as expected
    • Improved performance when pasting selected results from Multiplets & Peaks tables
    • Issues aligning spectra after binning in the resulting csv file have been resolved
    • Enhanced performance of the 'Polinomial Fit' when carrying out baseline correction
    • Manual threshold peak picking in 2D spectra does not detect peaks outside the selected region as expected
    • Peaks keep their link to 2D multiplets when running the 'Auto Peak Picking' tool
    • Adding a manual multiplet in 2D spectra shows now the expected behavior
    • Same output obtained when executing scripts after loading and after saving as expected
    • Improved integrals table model to be consistent with the multiplets table model
    • Scrips 'Spinach JSON', 'GE P-file' and 'Generic 1D CSV' are now working correctly
    • Improved performance of the 'Import Script' tool for importing files
    • The multiplets table does not show the report multiplets buttons when working with 2D NMR spectra as expected
    • The Pivot can now be graphically moved both for f1 and f2
    • Improved performance when applying a truncation too small after signal suppression
    • Issues found with odd columns in multiplets, integrals and peaks tables have now been resolved
    • Peak labels added now correctly in 1D and 2D spectra when setting the scale in any units
    • Issues found when switching from a 2D to a 1D spectrum both with integrals are now fixed
    • Ability to add 'Protocol' parameter in the Parameters table
    • Enhanced performance of the PolyFit baseline corrections function when there are not enough control points to create splines
    • FID visualization issues for data already containing a spectrum (i.e. Mnova Document) are now fixed
    • Errors due to update the report font properties with the result of the font dialog have been resolved
    • Problems observed when changing any parameter in the Peak Report and more than one NMR spectrum were present on the page are now fixed
    • Different multiplet classification from previous Mnova version is now resolved
    • Mnova issues found when running a verification with a COSY spectrum selected are now fixed
    • Metadata information is now displayed at folder level (able to see all the comments information before clicking and open a folder)
    • Annotations and Assignments are shown in 2D Peaks as expected
    • Blind regions and cuts are not taken into account when running a Reference alignment as expected
    • Normalization issues observed when carrying out changes to Multiplet ranges in DB stack causing nuclides to change to large values have been fixed
    • Problems found for Data Analysis not using the GSD peaks but peaks from standard method have been corrected
    • Coloring scheme is now working as expected when adding a new spectrum to a stacked spectra
    • Enhanced accuracy of the resulting peak area when merging peaks in 1D spectra
    • The tool 'Auto scale intensities when stacking' now works when stacking the spectra via drag&drop
    • Improved fitting to a customized equation using Data Analysis
    • Default 'Fitting' option is now maintained
    • Improved 2D peaks intensity after applying 'Merge 2D Multiplets'
    • When deleting all peaks picked on a spectrum, now the integrals created when using the method Peaks or Edited Sum also get deleted
    • When stacking a set of spectra, now a new page with the stack is created always right after the last selected page and set as the active page, being the other pages unselected.
    NMR Predictor
    • Background prediction 'Moderate' set in old documents has now been correctly replaced by 'Fast' option
    • Issues found when changing settings on the Modgraph full advanced plugin have been fixed
    • Ability to add several spin systems with the same population different to 1
    • Baseline offset problems when predicting a molecule have been resolved
    • Mnova prediction issues resolved when carrying out a prediction in an old Mnova version document
    • ...a few more bug fixes will be added here soon
    NMReData
    • Reports are carry out only for molecules that appear separately in the Compounds Table as expected and not multiple ones
    qNMR
    • The RMSD field is renamed to RSD in all Purity dialogs and reports (Purity and Batch Purity plugins) and shows the correct value now.
    • Selected replicas in the Results Manager are now correctly taken into account in the Statistical Analysis
    • The Expert section to autoselect multiplets is now only visible when Expert checkbox is ticked
    • Mnova Gears is now able to read the parameters added under the comment field (Even using a semicolon as a delimiter)
    • Global result is calculated for all experiment replicas
    Scripting Engine
    • Issues found with serialization.metaData when reading data from some files are now fixed
    • Incorrect flags in findReference object of NMRPeaksPatternFinder have been fixed
    • The processing template is now applied to the spectrum parameter as expected
    • Modification of stacked spectrum properties work now based on stack index and not on active spectrum
    StereoFitter
    • The parabolic interpolation takes now into account the boundaries.
    • Fixed a bug with the Save button in 3D correlation. Now the button Works correctly with both NOESY and ROESY spectra
    • Running Stereofitter with external input file now works correctly when several molecules are selected in the Compounds table
    • StereoFitter works correctly when the input file contains a SinglePoint method
    • Fixed a bug in which integrals were duplicated after applying AutoNOE
    • Fixed a bug that occurred in the NOE distance calculation: Now, when adding manually a NOE correlation, c1 or c2 is required, otherwise the "Finish" button shows disabled
    • Using c1 and c2 cross peaks is now possible in the 3D Correlation widget, a 'c1|c2' label has been added to the “Using” column
    • Manually adding cross peaks with several integrals into the 3D Correlation Widget list is not possible, an error message is now displayed, and the operation will be ignored
    • Fixed a bug that occurred in the 3D Correlation Widget after zooming in a NOESY spectrum. It is now possible to recover the mode PickIntegrals/PickPeaks after zooming and keep working on the correlation with no problem
    • In the 3D Correlation Widget, atoms pair is now detected correctly when adding a cross peak
    • NOEs assigned in a 2D NOESY or ROESY are now transferred to assignment table properly using the autoNOE transfer
    • ...and some more bug fixes will be populated here very soon
    TDFormCheck Automation
    • Issues with the last spectrum tau (time) displaying as cero the first time are now fixed
    Verification
    • Issues found with the verification results in previous Mnova version have now been resolved
    • Improved performance of Mnova to perform a Verify analysis (Using Modgraph as a prediction method + Predict & Compare as a verify option)
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