Spotlight on mass spectrometric non-target screening analysis: Advanced data processing methods recently communicated...

Area of Science:

• Environmental Chemistry
• Analytical Chemistry
• Mass Spectrometry

Background:

• Non-target screening (NTS) complements routine water monitoring by detecting trace organic compounds.
• Effective NTS requires robust feature extraction, prioritization, and identification.
• Quantitative data is crucial for assessing environmental risks of detected compounds.

Purpose of the Study:

• To review recent advancements in NTS data processing and feature prioritization.
• To present novel (semi-)quantitative methods for NTS that do not require analytical standards.
• To focus on environmental water samples analyzed by liquid chromatography-high-resolution mass spectrometry.

Main Methods:

• Integrated data processing workflows with optimized algorithms for feature extraction.
• Regions of Interest-Multivariate Curve Resolution (ROI-MCR) for chemometric feature extraction.
• Prioritization strategies including chemical space confinement, targeted analysis guidance, and signal intensity.
• Retention time (RT) indexing and prediction using quantitative structure-retention relationship (QSRR) models.
• Quantitative NTS based on predicting ionization efficiencies without analytical standards.

Main Results:

• Demonstrated fully-integrated data processing workflows enhancing feature coverage.
• Presented ROI-MCR as an effective data compression and feature extraction technique.
• Highlighted RT as a diagnostic tool for NTS, improving identification accuracy.
• Introduced a novel quantitative NTS approach by predicting ionization efficiencies.

Conclusions:

• Recent NTS methodologies offer improved data processing, feature prioritization, and identification.
• Innovative quantitative techniques are emerging that eliminate the need for analytical standards.
• These advancements enhance the capability to assess risks associated with trace organic compounds in water bodies.