The MineXpert software program has been updated, as described below.

  • Refactored the way the discoveries reporting stanzas are crafted (much more elegant).

  • Added the possibility for the user to specify the number of decimals when printing double values in the discoveries reporting.

  • Add new param to the MzIntegrationParams configuration dialog to leverage the new MzIntegrationParams implementation. The new bin divisor value is aimed, at constant resolving power (or binning logic), at the increase of data points in order to plot nicer-shaped peaks. The default MzIntegrationParams bin divisor value is 1, because empirically this is what provides the best peak shape when the resolving power of the instrument is properly set up. However, when mass spectral data is simulated by computation, that divisor value increments the number of bins and makes smoothly shaped mass spectral data.

  • Reworked the QSettings-based saving of session settings (window size and placement …)

  • Fix crash due to not setting any bin strategy if strategy is not NONE.

  • Implement the “Recent files…” feature for the mass spectral data file opening.

  • Implement the MzCbor reader using the libpappsomspp code by Olivier Langella.

  • Fix visual rendering glitches in the menu for color map-based composite plot widgets.

  • Rename AnalysisPreferences to DiscoveriesPreferences…

  • Implemented configuration feature to define keyboard shortcuts for most frequently used tasks.

  • Added an application preferences window with a convenient structure that lists all the configurable settings.

  • Add feature to show the x axis value of the position of the vertical ruler when the user locks the x axis across multiple plot widgets. This eases a lot the very fine comparison of m/z values across spectra in different plot widgets.

  • Add new centroidation feature for mass spectral data (either the full m/z range or the visible range only).

  • Add a low mass deconvolution feature (either the full m/z range or the visible range only). The deconvolution feature leverages the calculation of isotopic clusters for a given formula (obtained by the Averagine model) using either normal abundance isotope definitions or heavy stable isotope-enriched definitions (say 98 % [13C] and 98 % [15N]) which allows for the deconvolution of mass spectra presenting normal isotopic cluster or inverted isotopic cluster due to heavy labelling.

  • The deconvoluted features might be used to create a synthetic mass spectrum involving all the m/z values that have concurred to the successfull deconvolution of features. This feature is powerful to get an instant view of the “coverage” of the original mass spectrum.

  • Add new analyte identification feature that leverages the deconvoluted features to try and match them to items in a dictionary file that maps analyte identities to chemical formulas. The identified analytes trigger the labelling of the mass peaks that concurred to the obtention of the corresponding deconvoluted feature.

  • Add management of label lists (show, hide, remove).

  • Added possibility to run the peak picking (centroidation) and low mass deconvolution processes on all the mass spectra in all the pinned-down composite plot widgets.

  • Added feature to compute real time the charge of the analyte beneath an isotopic cluster that is mouse-click-dragged over while maintaining the Z keybard key press. A tool tip-like window displays the statistics gathered real time on the m/z spacings between the cluster’s centroids and output a verdict about the quality of the charge assessment.

  • Fix the GUI glitch that would grey all the windows when the AboutDlg dialog would open to remind the user to cite the program in their articles.

  • Fix the unpleasant behaviour that the OpenMsRunDataSetsDlg widget would fail to comply to the window manager requirements of virtual desktop and activity affiliation.

  • Added feature that allows the user to perform sequential integrations to Intensity and add them up into a small line edit widget that appears at the top right corner of the plot widget.

  • Added feature to automatically perform integrations to Intensity on all the spectra in the pinned-down mass spectrum composite plot widgets. The integrations to Intensity yield intensity values that are recorded to the Console window. To perform multi-widget integrations to Intensity, pin down all the plot widgets of interest and perform the integration as usual while pressing the Shift keyboard key.

  • Update the user manual to document all these new features.