search

rickhelmus / patRoon

Workflow solutions for mass-spectrometry based non-target analysis.
https://rickhelmus.github.io/patRoon/
GNU General Public License v3.0
65 stars 19 forks source link

Load a previous group features list #94

Closed Boris-Droz closed 11 months ago

Boris-Droz commented 11 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 11 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 11 months ago

Great, thank you very much it work perfectly.