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ClavelLab / maldipickr

Dereplicate And Cherry-pick Mass Spectrometry Spectra
https://clavellab.github.io/maldipickr/
GNU General Public License v3.0
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use a standardised format to store the raw spectra and the processed spectra #7

Open cpauvert opened 1 year ago

cpauvert commented 1 year ago

Currently, the spectra and peaks are stored as RDS files containing MassSpectrum or MassPeaks R objects. These objects are metadata-rich which is fundamental.

There is indeed a couple of standard file format (e.g., mzML) to which these objects can be exported using MALDIquantForeign, but the metadata are loss in the process..

cpauvert commented 1 year ago

The https://www.rformassspectrometry.org/ initiative could be useful there.