This contains data suitable to test the RMassBank functionalities.
The package contains the folders:
spectra LC-MS runs of 15 narcotics standards, in mzML format and deprofiled.
listA CSV list with compound informations for the 15 narcotics, as needed by RMassBank.
infolistsA complete CSV list with annotations for the 15 standards.
infolists_incompleteA partial list of
infolists, to demonstrate the download of missing
infolists_editedThe downloaded missing entries, subsequently checked and completed by hand.
resultsThe intermediate and final results of the
msms_workflow runs. This serves to build the
vignette, since it would take too long to run the whole
workflow during the vignette build.
Michael Stravs, Eawag <[email protected]
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