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