Multidimensional-Constrained Suspect Screening of Hydrophobic Contaminants Using Gas Chromatography-Atmospheric Pressure Chemical Ionization-Ion Mobility-Mass Spectrometry.

ABSTRACT: Suspect screening strives to rapidly monitor a large number of substances in a sample using mass spectral libraries. For hydrophobic organic contaminants (HOCs), these libraries are traditionally based on electron ionization mass spectra. However, with the growing use of state-of-the-art mass spectrometers, which often use alternative ionization approaches and separation techniques, new suspect screening workflows and libraries are urgently needed. This study established a new suspect screening library for 1,590 HOCs, including exact mass and a combination of measured and model-predicted values for retention time (RT) and collision cross section (CCS). The accuracy of in silico predictions was assessed using standards for 102 HOCs. Thereafter, using gas chromatography-atmospheric pr

SUBMITTER: Shi X 

PROVIDER: S-EPMC11923942 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature