search

rickhelmus / patRoon

Workflow solutions for mass-spectrometry based non-target analysis.
https://rickhelmus.github.io/patRoon/
GNU General Public License v3.0
58 stars 17 forks source link

Load a previous group features list #94

Closed Boris-Droz closed 6 months ago

Boris-Droz commented 6 months ago

Hi Rick, Is it possible to load an existing feature list previously save in a text file (csv or txt) in patRoon to performed further analysis? Some of my collaborator made some suspect analysis on MSDial and ask me if I could do the Metabologic analysis you recently implement in PatRoon. I want to start with the same feature list, if it is possible. Thank you.

rickhelmus commented 6 months ago

Hi Boris,

This is something I'm planning to add for the next major release, scheduled for next year. However, a possible workaround now might be to convert your data as a Bruker TASQ CSV file and import it with the importFeatureGroupsBrukerTASQ() function. An example file is found here.

Only the following columns are used:

> patRoon:::TASQImportCols()
[1] "V1"           "Data Set"     "Analyte Name" "RT [min]"     "m/z meas."    "Height of PI" "Area of PI"   "FWHM [s]

For the Analyte Name you should take a unique name that is the same for features across analyses (i.e. feature group). The FWHM [s] column is used to calculate peak widths, which are mainly used for plotting chromatograms.

Hope this can help!

Rick

Boris-Droz commented 6 months ago

Great, thank you very much it work perfectly.