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Paket: msxpertsuite (4.1.0-1)

mass spectrometry software suite - executable files

msXpertSuite is a collection of programs to simulate and analyse mass spectrometric data obtained on linear (bio-)polymers. It is the successor of GNU polyXmass, first, and of massXpert, second.

Three programs, massXpert, mineXpert and convXpert allow the following:

massXpert:

 - making brand new polymer chemistry definitions;
 - using the definitions to perform easy calculations in a desktop
   calculator-like manner;
 - performing sophisticated polymer sequence editing and simulations;
 - perform m/z list comparisons;

Chemical simulations encompass cleavage (either chemical or enzymatic), gas-phase fragmentations, chemical modification of any monomer in the polymer sequence, cross-linking of monomers in the sequence, arbitrary mass searches, calculation of the isotopic pattern...

mineXpert:

 - Open mass spectrometry data files (mzML, mzXML, asc, xy, ...);
 - Calculate and display the TIC chromatogram;
 - For mobility data, calculate and display a mz=f(dt) color map;
 - Integrate the data from the TIC chromatogram or color map
   - to mass spectrum;
   - to drift spectrum;
   - back to TIC chromatogram (XIC chromatogram);
   - reverse operations;
 - Export the data to text files;
 - Slice a big initial file into smaller chunks for easier mining;
 - Define how mining activity is recorded on disk for later use;
 - Convert mzML files into a private (albeit open) mass spectrometry
   format that allows better performance (based on SQLite3).

This package contains the binary programs.

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