Masslits for the suspect and non-target analysis of xenobiotics in biofluids

This is the collection associated with the suspect and non-target analysis suspects lists associated with biofluids.

File 1_Xenobiotics.sdf contains the combined (n=7116 suspects) suspect list of xenobiotics created using the S5, S7, S11, S13, S20, S22, S23, S24, S28, S34, S36, S47, S54, S59, S66, S78, S87 lists from NORMAN network (https://www.norman-network.net/) downloaded in January 2022.

File 2_Urine_endogenous.sdf file contains the endogenous suspect list (n=774 suspects) obtained from Human Metabolome Database (https://hmdb.ca/) in January 2022.

File 3_PMT.sdf file contains the combined (n=1466 suspects) suspect list of permanent mobile and toxic compounds created using the S5, S36, S63, S64, and S82 lists from NORMAN network (https://www.norman-network.net/) downloaded in January 2023.

File 4_PFAS.sdf file contains the curated (n=3202 suspects) suspect list of per- and polyfluorinated alkyl substances created using the S25 list from NORMAN network (https://www.norman-network.net/) downloaded in September 2022.

File 5_Xenobiotics_Phase II.sdf (n=7700 suspects), File 6_PMT_Phase II.sdf (n=1568 suspects), and File 7_Urine_endogenous_Phase II.sdf (n=1780 suspects) contain the phase II metabolite suspect lists obtained using Biotransformer 3.0 (https://biotransformer.ca/) after the application of Phase II transformation.