massXpert is part of the msXpertSuite software package.
massXpert is now shipped independently of mineXpert. It now goes a development path that is independent of mineXpert's. Version 6.0.0 does not contains user-visible modifications from last mineXpert-bundled version 0.8.5.
- 2020 07 24 Version 6.0.2 Fix: the program still accessed the user manual from the previous version.
If you use this program, please cite it using this reference:
Filippo Rusconi (2009) massXpert 2: a cross-platform software environment for polymer chemistry modelling and simulation/analysis of mass spectrometric data, Bioinformatics, 25, 2741-2742, DOI:10.1093/bioinformatics/btp504.
To download the software, please check the Downloads menu on the side bar.
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.