Alzheimer's disease CSF cheminformatics pipeline

patRoon non-target and suspect screening

The patRoon_files folder contains all necessary databases and suspect lists. The patRoon_codes folder contains the codes used to run patRoon:

• "Non_target_pos.R" and "Non_target_neg.R": patRoon settings for the non-target analysis in positive and negative ionization modes, respectively.
• "Suspect_pos_neg.R":patRoon settings for positive and negative suspect screening analysis. Note that here both modes (positive and negative) are analyzed at the same time.

Chemical curation

The AD_chem_curation folder contains documentation on the creation of the suspect lists and database files for screening in patRoon.