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glasgowcompbio / vimms

A programmable and modular LC/MS simulator in Python
MIT License
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Create test case for the chemical generation process #71

Closed joewandy closed 4 years ago

joewandy commented 4 years ago

Should cover a number of scenario:

  1. Generate known chemicals from scratch -- with randomly samples / CRP peaks in the ms2 spectra
  2. Generate unknown chemicals -- with intact ms2 spectra sampled from mzML files
  3. Generate a mixture of known + unknown chemicals -- with mgf file for the correct spectra for the known compounds + mzML file for the unknown compounds.

Last one is needed for issue #2

sdrogers commented 4 years ago

awaiting #2