Improving Target and Suspect Screening High-Resolution Mass Spectrometry Workflows in Environmental Analysis by Ion...

Area of Science:

• Environmental Chemistry
• Analytical Chemistry
• Mass Spectrometry

Background:

• Monitoring organic micropollutants (OMPs) in environmental samples is challenging due to complex matrices and low concentrations.
• High-resolution mass spectrometry (HRMS) combined with target, suspect, and nontarget screening is powerful but faces analytical hurdles.
• Ion mobility separation (IMS) coupled with HRMS (IMS-HRMS) adds an analytical dimension for enhanced OMP identification.

Purpose of the Study:

• To develop and present an online, freely available collision cross-section (CCS) library for 556 OMPs.
• To evaluate the utility of CCS data within existing OMP identification frameworks.
• To demonstrate the added value of IMS-HRMS for robust OMP screening in environmental samples.

Main Methods:

• Development of a CCS library for 556 OMPs using electrospray ionization in positive and negative modes.
• Application of IMS-HRMS for analyzing OMPs in complex environmental matrices.
• Integration of CCS data into OMP identification strategies and confidence levels.

Main Results:

• A comprehensive CCS library for 556 OMPs was created and made publicly available.
• The study discusses the incorporation of ion mobility data into established identification criteria.
• Illustrative examples showcase the enhanced OMP identification capabilities of IMS-HRMS using CCS data.

Conclusions:

• The developed CCS library significantly enhances the robustness of OMP screening using IMS-HRMS.
• Incorporating CCS data improves the reliability of OMP identification in environmental monitoring.
• IMS-HRMS, supported by CCS libraries, offers a valuable advancement for environmental analysis.