Dataset for "Multidimensional library for the improved identification of per- and polyfluoroalkyl substances (PFAS)" (Q6705734)

Dataset associated with the article, "Multidimensional library for the improved identification of per- and polyfluoroalkyl substances (PFAS)." Includes reversed-phase liquid chromatography retention times, collision cross section (CCS) values, and m/z ratios for 175 PFAS and their resulting 281 ion types in positive and negative modes with electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI) sources. To use the library, select the "LC-IMS-MS Library as of Joseph et al." .xlsx file and choose the sheet which most accurately reflects your ionization method and mode, then copy and paste columns B-G, including column headers listed in row 4. To view newly added molecules to previously published datasets, their associated ions in both positive and negative modes, noted along with the RT and CCS values as well as precursorm/z, CAS number, PubChem CID, SMILES, full name, molecule group and vendor of the standard, select the "New Additions to PFAS Library" .xlsx workbook. The "Single Field Template" .xlsx file provides an example fillable workbook used to calculate CCS values from extracted drift times.