Generate chemicals from mzML

glasgowcompbio / vimms

A programmable and modular LC/MS simulator in Python

MIT License

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Closed joewandy closed 4 years ago

joewandy commented 4 years ago

mzML -> make ROIs -> filter them -> make each into an unknown chemical

Create new chromatogram sampler that takes an ROI from mzML as the input, and produces chromatogram.
Also a new MS2 sampler that takes the ms2 peaks from the mzML file. (edited)

joewandy commented 4 years ago

Another use case is if we have a big database of ROIs/chromatograms extracted from mzML, and want to run them through the simulator.

sdrogers commented 4 years ago

the second bullet in the initial issue should be separate...created as #129