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pyMacroMS - High performance quantification of complex high resolution polymer mass spectra

Project description

pyMacroMS

High performance quantification of complex high resolution polymer mass spectra

The purpose of this program is to identify and quantify macromolecular species in high resolution mass spectra based on the used monomer(s), possible end-groups and the adduct ion. Experimental spectra are imported as a centroided peaklist from a comma-separated values (csv) file. Please find code for example usage on our webpage.

Dependencies

pyMacroMS requires the following modules to be installed:

  • IsoSpecPy for the generation of isotopic patterns
  • numpy and pandas for data processing
  • sklearn for quantification via linear regression
  • matplotlib for quick representation of results
  • progressbar2 for feedback during the more time consuming steps
  • reportlab for the generation of a PDF report
Citation

Please refer to our publication for more details about the algorithm and cite us when using pyMacroMS in your work:

K. De Bruycker, T. Krappitz, C. Barner-Kowollik, ACS Macro Lett. 2018, 1443-1447.

License

pyMacroMS is available free of charge under a GNU General Public License v3.0. See the LICENCE file for more details.

Changelog
0.2.0
  • Isobaric species are now pre-filtered, which leads to a significantly improved calculation time
  • Introduced the option to define a custom database of monomers/endgroups (with a higher priority than the built-in database)
  • Introduced the option to save the output as a PDF report
0.1.2
  • Update code to use the new IsoSpecPy 1.9.X API
0.1.1
  • Minor fixes to the interfacing with IsoSpecPy
  • Fixed compatibility with IsoSpecPy 1.9.X
0.1.0
  • Initial release

Project details


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