massXpert mass spectrometry package

massXpert mass spectrometry package is a mass spectrometry environment for linear (bio-) polymers. It inherits all the innovations of GNU polyxmass, as it is a port of that project to a cross-platform development environment.

What is new in this release:

• Improvements in the XpertMiner module that make working with lists easier;
• Fixed calculation bug which appeared when computing the isotopic cluster of a large polymer with low resolution... the peak shape would not be centered in the average centroid value.
• Added a full spectrum simulation feature that allows one to compute a spectrum (optionally with all the isotopic clusters) on the basis of a list of oligomers obtained by cleavage of a given polymer;
• Same as above but after computing a set of m/z ratios starting from a chemical formula;
• Updated the user manual to document a number of new features since last update.

What is new in version 3.0.0:

• Thorough rewrite of the XpertMiner module with a load of new features and a great many improvements/fixes.

What is new in version 2.9.0:

• Switched to the TableView data display method the whole XpertMiner module. This allows for easier code maintaining and for clearer graphical user interface.
• Refactored code in the MzLabInputOligomerTreeView class code to improve quality and readability.
• Improved the XpertMiner window layout for more clarity.
• Added feature to call a calculator window right from the sequence editor window with either whole/selected sequence masses preseeded.

What is new in version 2.8.0:

• Changed the mass search oligomer display from a tree view to a table view which is simpler, both programmatically and functionally (for the user). That fixes a bug that would occasionally crash the software.

What is new in version 2.7.0:

• Changed the fragmentation oligomer display from a tree view to a table view which is simpler, both programmatically and functionally (for the user);
• Added the possibility to stack in the same table view fragmentation oligomers that come from different fragmentation simulations.

What is new in version 2.6.0:

• I finally finished handsomely improving (by a full rewrite) the isotopic cluster prediction for any chemical formula in the massXpert software. The program now runs eight times as fast as the previous version. Further, the simulations can now be performed either using the gaussian calculation or the lorentzian simulation.

What is new in version 2.5.2:

• A critical fix was made to a regression bug introduced in version 2.5.1.
• The program crashed upon fragmentation of any oligomer in any condition.

What is new in version 2.5.1:

• This version fixes a serious bug that seems to have appeared while upgrading the Qt library version.
• That bug would make the program crash when computing cleavage oligomers in "stacking oligomers" mode.
• It improves the way cleavage and mass calculation options are provided as feedback when selecting oligomers in the list of oligomers.
• It changes the cleavage oligomer display from a tree view to a table view, which is simpler both programmatically and functionally (for the user).

What is new in version 2.4.3:

• Added feature: when running the mz calculations dialog from the sequence editor window, the masses are automatically set in the dialog window.
• Added ion charge proton to the formula of the z fragmentation specification.
• Rewrote the Formula's elementalComposition() so that the order of the atoms is in the CHNO->alphabetic conventional order.