Target and non-target analysis of PMTs in urine samples. Method optimization and validation

This is the collection of the metadata associated with target and non-target analysis of permanent, mobile and toxic compound (PMTs) optimization and validation in urine samples obtained within the AQUASOMIC project and related to the following publications:

Sample preparation for suspect screening of persistent, mobile and toxic substances and their phase II metabolites in human urine by mixed-mode liquid chromatography (http://hdl.handle.net/10810/66709; https://doi.org/10.1016/j.talanta.2024.125698)

Dilute-and-shoot coupled to mixed mode liquid chromatography-tandem mass spectrometry for the analysis of persistent and mobile organic compounds in human urine (http://hdl.handle.net/10810/63387; https://doi.org/10.1007/s00216-022-04250-w)

Description of tables included in the metadata - datasheet

Table Z1 includes information and physic-chemical properties of selected permanent, mobile and toxic compounds analyzed by low (MS/MS) and high (HRMS) resolution mass spectrometry

Table Z2 includes chromatographic conditions (mobile phase, gradient elution), ESI ionization source parameters and dynamic MRM method (retention time (RT), polarity and transitions) of the selected PMTs at pH=3 and pH=7 using the Acclaim Trinity P1 and P2 columns

Table Z3 includes re-dissolving recoveries at different injection solvents and chromatographic peak goodness based on FWHM values in MMLC-QqQ

Table Z4 includes sample preparation absolute recovery to determine PMTs in urine samples measured by MMLC-QqQ

Table Z5 includes instrumental and procedural figures of merit for D&S-MMLC-QqQ using Acclaim Trinity P1 column

Table Z6 includes instrumental and procedural figures of merit for D&S-MMLC-QqQ using Acclaim Trinity P2 column

Table Z7 includes HESI and Full MS-dd MS2 mode parameters used in the MMLC-qOrbitrap system for both trimodal columns

Table Z8 includes suspect screening approach in spiked synthetic urine using different sample treatment approaches (SPE-LLE and DS) measured by LC-qOrbitrap and using Acclaim Trinity P1 and P2 columns

Table Z9 includes suspect screening of PMOCs in the pooled human urine sample using both sample preparation approaches (SPE-SALLE and DS) measured by LC-qOrbitrap and using Acclaim Trinity P1 and P2 columns and using using suspect lists included in files 2, 3, 6 and 7 published in https://doi.org/10.5281/zenodo.14527541