msxpertsuite

mass spectrometry software suite - metapackage

Description

msXpertSuite provides programs to model linear (bio-) polymer chemistries, simulate mass spectral data, analyse and data-mine mass. It is the successor of GNU polyXmass, first, and then of massXpert.

The massXpert and mineXpert programs 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;
   - to single TIC intensity value
     (for mass spectral intensity comparisons);
 - Model centroids peaks into mass spectra using either the
   Gaussian model or the Lorentzian model;
 - 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 depends on both massXpert and mineXpert packages and thus will install both of them. To install only one of the packages, install the corresponding msxpertsuite-massxpert or msxpertsuite-minexpert package.

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Homepage

http://www.msxpertsuite.org/

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