News

The entire website has been completely revamped to reflect major changes across the various projects. XpertMass has become a fully fledged project consisting of two libraries: libXpertMassCore, providing the chemical foundations required by the programs libXpertMassGui, offering the graphical interface functionalities required by the programs MassXpert3 has undergone extensive code refactoring to take full advantage of the features provided by the XpertMass libraries. Similarly, MineXpert3 has also been heavily refactored to leverage the functionalities of the XpertMass libraries.

The unit tests for the libXpertMass library have resumed with renewed vigor, with the code coverage status by the tests (GCov) provided online here. The most extensive coverage, for now, concerns the classes at the base of the hierarchy (Isotope, IsotopicData, Monomer…).

I am preparing two types of installable binary packages for MS Windows, using two different approaches: Ordinary MS Windows Environment (version 10): This involves copying the project’s source tree into an MSYS64/MinGW64 environment and compiling the code there. This allows the creation of a native MS Windows package. The installation file has a name like this: mineXpert2-ucrt64-win10-MSYS64-v9.6.0-setup.exe MXE Cross-Compilation Environment: I never leave GNU/Linux, but I compile the code in a cross-compilation environment designed to produce native MS Windows binaries.

Project Structuring This version introduces a new project structure (transparent to the user): the previously used private static libraries libmass and libmassgui for building mineXpert2 have been extracted from the code and are now two shared libraries libXpertMass and libXpertMassGui (*.dll on MS Windows and *.so on UNIX/Linux). Debian Debian packages are now available as the libXpertMass and libXpertMassGui libraries have been accepted by the FTPMasters into the official Debian repositories.

Bug Fix This version fixes a bug where certain polymer chemistry definitions contained residual chemical elements from a previous version that no longer exist in the new one. These “dummy” chemical elements were primarily used for debugging. Mass calculations were not affected, but these now-unrecognized chemical elements were causing the application to crash. Formulas Can Include Floating Point Values A chemical formula is conventionally composed of chemical element symbols associated with an integer quantity (C6, H12, O6).

Detailed documentation for libraries libXpertMass and libXpertMassGui is now available here.

The XpertMass Project. Until now, the two software projects of MsXpertSuite (massXpert2 and mineXpert2) used functionalities from two static libraries, libmass and libmassgui. The source code of these two libraries was embedded in the development trees of these two software projects. This code structure had major drawbacks, which led me to remove these two static libraries from the development trees of massXpert2 and mineXpert2 and turn them into two shared libraries:

Major new version of mineXpert2. The new features include: Major work on network communications between mineXpert2 and massXpert2; Now allow for the opening of Bruker BafAscii files (in full only); Fixed missing proper XY mass data loading feature; Really implement libmass and libmassgui source trees as git submodules; Set proper color to widgets that need their parentship with a given sample to be clearly visible; Added feature to capture on simple mouse click of the x or y axis value on a trace; Implement a QSettings-based memory for the Savitzky-Golay filter parameters; Updated the User Manual.

Major new version of massXpert2. The new features include: Add new polymer chemistry definition for full 15N labeling; Improve the ChemicalPad config for some sugars; Now perform isotopic cluster simulations for any chemical entity in the interface; Configure the generated spectra (isotopic cluster or combinations thereof) with trace color and title for later visualization in mineXpert2; Automatically serve the spectra to mineXpert2 via the network (see below); Network-based communications between mineXpert2 and massXpert2 now work perfectly; Updated the user manual.