PFAS Exposure: Wide-scope Suspect Screening Reanalysis of High-resolution Mass Spectrometry Data

Repository Contents – Supplementary_TablesThis repository contains the supplementary data tables supporting the wide-scope PFAS suspect screening and retrospective reanalysis of LC–HRMS exposomics datasets. The files document the construction of the suspect list, successive filtering steps, and the identification of homologous series across datasets.
File descriptionssus_list_complete.csv
Complete wide-scope PFAS suspect list used for retrospective suspect screening. The table includes structural identifiers, physicochemical descriptors, predicted retention indices, and annotation metadata, forming the basis for all subsequent feature detection steps.Dataset1_suspects_filtered_by_95pct_prediction.csv;Dataset2_suspects_filtered_by_95pct_prediction_KMD.csv
Subset of suspect candidates retained for Dataset 1 and Dataset 2 after applying the filtering based on data and RT–RI model. This table represents high-confidence candidates compatible with the mass domain and chromatographic behavior of the analytical method.common_homolog_series.csv
Summary table listing PFAS homologous series shared between Dataset 1 and Dataset 2, identified based on CF₂-normalized KMD patterns.Dataset1_PFAS_IS_filtered.csv; Dataset2_sus_list_IS_ok.csv
List of PFAS internal standards from study design of Dataset 1 and Dataset 2. These compounds were used to anchor retention behavior and confidence levels in the RT-RI model filtering.Suspect_PFAS_UPDATED_Dataset1.csv
Updated suspect candidate entries of previously identified structures (Hexafluoro-1,2-propanediol and Tris(2-methylpropyl) 3-(perfluorobutanamido)propane-1,1,3-tricarboxylate).NotesAll tables are provided in .csv format to facilitate reuse, inspection, and downstream analysis.