msXpertSuite is Free Software licensed under the GNU General Public License version 3.

This means that you can use it freely for whatever need you may have, you may study the code underlying the program, you may modify that code freely and redistribute it freely with the same license as the one you got with the package.

For any comment, please use the maintainer address from here. Thank you.

French users:
the massXpert module of msXpertSuite is documented in a book about mass spectrometry for biochemists that I published. See http://www.lavoisier.fr for details.

Flash news

  • 2017 10 17 Release of version 3.7.0. Check the Downloads. The Debian packages have now entered the sid and testing distribution. The MS-Windows package now only is for the amd64 platform. I am currently pondering the possibility to resurrect the MacOSX packaging.
  • 2017 07 17 Release of version 3.6.3. Check the Downloads. At the moment, only the source tarball and the MSWindows installer are available. The Debian packages are in the NEW queue and should be available in the servers in some days. Later on, they will automatically be on the Ubuntu servers and all Debian- or Ubuntu-derived distributions.
  • 2017 07 09 New website for the brand new msXpertSuite mass spectrometry package. The massXpert project has now become a module inside the msXpertSuite project.
  • When using the massXpert module of msXpertSuite, please do still cite the publication. The mineXpert module is not yet described in a publication.

msXpertSuite is about mass spectrometry.

This is software that runs on MS-Windows, Apple-Mac-OS-X, GNU-Linux, and almost all variants of the UNIX system. With msXpertSuite you actually have two modules:

1. massXpert sports four sub-modules:

  • With the XpertDef module you define brand new polymer chemistries (what are the atoms (isotope/abundance pairs), what are the monomers that make the polymer, what are the chemical modifications that you might need to simulate biological or synthetic chemical reactions, what are the different ways you might need to cut a polymer sequence into pieces (chemical or enzymatic), what are the different ways that a small oligomer might fragment in the mass spectrometer's gas phase, and so on...
  • With the XpertCalc module, you get a desktop calculator that understands your polymer chemistry definitions as defined in XpertDef. The calculator allows any kind of chemical reaction and is infinitely programmable. Any calculation is recorded in a logbook that is exportable to put in the lab-book;
  • With the XpertEdit module, you get a sophisticated polymer sequence editor and a chemical center where a huge amount of simulations might be performed. Anything mass-related is virtually feasible in XpertEdit.
  • With the XpertMiner module, you have a data mining center. You can drag and drop data from the mass spectra (in the form of m/z lists) and data from the simulations performed in the XpertEdit module. Once there, all the data will be available for comparison, arbitrary calculations like, say : "this list of m/z values should be applied the following mass increase" or "this list of m/z values should be appplied this reaction: -H+Na". The possibilities are infinite.

2. mineXpert (features) can be used to load mass spectrometry data files and show the spectral data in a plot widget for further analysis according to a variety of available integrations. While this program can operate integrally in a graphical mode, it is also widely scriptable using JavaScript as a scripting language. A typical data mining session would involve the following steps/actions:

  • Open a mass spectrometry file and immediately compute a TIC chromatogram, show that chromatogram in a dedicated window. If the data are from an ion mobility mass spectrometry (IM-MS) experiment, compute a mz=f(dt) color map. The TIC chromatogram and the color map are then the starting points for the mining of the data.
  • Perform a wide variety of integrations to a mass spectrum or a drift spectrum. Each new spectrum is displayed in its dedicated window (the TIC chromatogram window, the Color map window, the Mass spectrum window and the Drift spectrum window). Each new plot (be it a TIC chromatogram, a mass spectrum or a drift spectrum) is potentially the start of another integration. Various integrations in sequence allow the user to elaborate data mining processes that drill each time farther in the depth of the data.
  • Each plot has specific functions associated to it: export as a (x,y) file, automatic recording of the relevant data of signalled peaks into a file using a specific easy-to-understand grammar, slicing of the data file into smaller data files.
  • One feature of importance is the fact that a large part of the functionalities of the program are scriptable (JavaScript) and a powerful scripting console is available to elaborate scripts before storing them in script files to be automatically executed.

Flying frog image courtesy of http://www.papuaweb.org.