PFlow: data processing workflow for PFAS identification

This software contains two data processing workflows. The first one is applied for the suspect list
generation of PFAS from publically available resources (Suspect list generation workflows
). The second workflow uses the created suspect list and input measurement data for the
identification of PFAS (PFlow, identification workflow).

The suspect list generation workflow was developed for generating suspect lists for PFAS (Per- and
polyfluoroalkyl substances). It addresses the challenge of non-uniform information across existing
suspect lists and incorporates isotopologues into the suspect list for direct use in isotope
analysis. Users can choose to include these isotopologues in the final suspect list during the
configuration step.

Pflow is an automated data processing workflow designed for processing DI-UHRMS data from FT-ICR
MS, implemented in KNIME. It integrates R scripts and native KNIME nodes to perform molecular mass
matching and validation using heavy isotopes (C, S, O, Cl, Br, Si).