Advancing non-target analysis of emerging environmental contaminants with machine learning: Current status and future implications

Emerging environmental contaminants (EECs) such as pharmaceuticals, pesticides, and industrial chemicals pose significant challenges for detection and identification due to their structural diversity and lack of analytical standards. Traditional targeted screening methods often fail to detect these compounds, making non-target analysis (NTA) using high-resolution mass spectrometry (HRMS) essential for identifying unknown or suspected contaminants. However, interpreting the vast datasets generated by HRMS is complex and requires advanced data processing techniques. Recent advancements in machine learning (ML) models offer great potential for enhancing NTA applications. As such, we reviewed key developments, including optimizing workflows using computational tools, improved chemical structure identification, advanced quantification methods, and enhanced toxicity prediction capabilities. It also discusses challenges and future perspectives in the field, such as refining ML tools for complex mixtures, improving inter-laboratory validation, and further integrating computational models into environmental risk assessment frameworks. By addressing these challenges, ML-assisted NTA can significantly enhance the detection, quantification, and evaluation of EECs, ultimately contributing to more effective environmental monitoring and public health protection.