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ipb-halle / MetFragR

R package for MetFrag
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Explained peaks with run.metfrag #17

Closed rhelmus closed 7 years ago

rhelmus commented 7 years ago

Hi Christoph,

Perhaps I am missing something obvious (it is late), but is run.metfrag able report the actual m/z's that were matched besides their scores? In the commandline version the ExplPeaks column contains such information.

Thanks, Rick

c-ruttkies commented 7 years ago

Hi Rick,

the ExplPeaks column is currently not in the results of the run.metfrag function. I will include that in the next days. Thanks for the comment.

Best regards, Christoph

rhelmus commented 7 years ago

Thanks! That would be great.

If it's not too much trouble could you also add the FormulasOfExplPeaks column?

c-ruttkies commented 7 years ago

Hi Rick, current version update fixes your issue. The properties should now occur in the results lists. Please close this issue if your fine with it. Best regards, Christoph

rhelmus commented 7 years ago

Hi Christoph,

Thanks again! The properties are there now.