After months of development the two libraries of the XpertMass project have been updated to provide a wealth of new features to both MassXpert and MineXpert.

  • Introduced ability to set a fixed m/z range for the output mass spectrum that is generated when performing combinations of isotopic clusters calculated for cleavage peptides, fragments, or any arbitrary formula.

  • Complete overhaul of the QSettings-based storage of configuration settings to store a large number of configuration bits (specifically the configuration bits related to the desktop session).

  • New class to handle the “Recent files…” submenu in the main File menu.

  • Implemented a bunch of specific “action-task” menu items, like having a menu with a check box widget, or a line edit widget, for example.

  • In the formula (Formula), there is no more any obligation to specify a symbol count index because now that index is automatically set to 1 if none is found.

  • Added an infrastructure (ActionManager class) to define shortcuts.

  • Added a new class to perform the centroid extaction of mass spectra.

  • Added new classes to perform the low mass deconvolution of mass spectra where the analytes are of the natural isotopic abundance composition or fully labelled with stable isotopes. Works well for double labelling with [13C] and [15N]. The class inherently will perform its task in a new thread.

  • Added new class that tries to match deconvoluted features to anlyte identities listed in a dictionary file that maps identity to a chemical formula.

  • The isotopic cluster generator now can handle uncharged analyte chemical compositions.

  • Fix serious bug not crafting a correct CrossLink XML element.

  • Fix serious (albeit corner case) bug in Formula where the ’times’ count was compounded to itself (a count of -1 would be become a count of 1).

  • Add new MassSpectrumSynthesizer class that takes <charge, formula> pairs and turns these in mass spectra computed to mimick instruments of specified resolving power.

  • Add new IsotopicCluster class to perform isotopic cluster-based charge determination after having statistically analyzed the m/z spacings between the centroids of the cluster.

  • Add new GUI class to display arbitrary TEXT/HTML text in a tool tip-like widget.

  • Add new classes to monitor tasks.