Prioritization strategies for non-target screening in environmental samples by chromatography - High-resolution mass...

Area of Science:

• Environmental Chemistry
• Analytical Chemistry
• Toxicology

Background:

• Non-target screening (NTS) with chromatography-high-resolution mass spectrometry (HRMS) is crucial for detecting chemicals of emerging concern (CECs) in environmental samples.
• The high volume of data generated by NTS requires effective prioritization to identify relevant CECs and overcome identification bottlenecks.

Purpose of the Study:

• To present a comprehensive tutorial on seven distinct prioritization strategies for features obtained from NTS data.
• To provide a structured approach for evaluating and prioritizing chemicals, facilitating environmental risk assessment and regulatory decisions.

Main Methods:

• The tutorial details seven prioritization strategies: target/suspect screening, data quality filtering, chemistry-driven, process-driven, effect-directed analysis (EDA/vEDA), prediction-based (QSPR, machine learning), and pixel/tile-based analysis.
• These methods leverage HRMS data properties, compound libraries, biological effects, predictive modeling, and chromatographic image analysis.

Main Results:

• The integration of these seven strategies offers a robust framework for prioritizing both identified and unidentified chemical features.
• This systematic approach aids in focusing analytical efforts on compounds with higher environmental or toxicological relevance.

Conclusions:

• Effective prioritization is essential for efficient CEC identification in NTS, enabling targeted research and regulatory action.
• The presented strategies collectively advance the evaluation of complex environmental matrices and support informed risk assessment.