Assessment for the data processing performance of non-target screening analysis based on high-resolution mass
1South China Institute of Environmental Sciences, Ministry of Ecology and Environment, Guangzhou 510655, PR China; State Environmental Protection Key Laboratory of Water Environmental Simulation and Pollution Control, South China Institute of Environmental Sciences, Ministry of Ecology and Environment, Guangzhou 510655, PR China.
Non-target screening (NTS) using high-resolution mass spectrometry (HRMS) effectively identifies contaminants of emerging concern (CECs) in water. This study validates an NTS workflow for comprehensive environmental monitoring and quantification.
Area of Science:
- Environmental Chemistry
- Analytical Chemistry
- Mass Spectrometry
Background:
- Contaminants of emerging concern (CECs) pose risks to aquatic ecosystems.
- High-resolution mass spectrometry (HRMS) coupled with non-target screening (NTS) offers a comprehensive analytical approach.
- Robust data processing methods are crucial for accurate CECs characterization.
Purpose of the Study:
- To evaluate the performance of a non-target screening (NTS) workflow for identifying and quantifying contaminants of emerging concern (CECs) in aquatic environments.
- To assess the utility of data-dependent acquisition (DDA) and data-independent acquisition (DIA) modes in HRMS for CECs analysis.
- To validate a novel data processing method for HRMS-based NTS.
Main Methods:
- Developed and applied a self-generated data processing method for NTS.
- Utilized high-resolution mass spectrometry (HRMS) with both data-dependent acquisition (DDA) and data-independent acquisition (DIA) modes.
- Performed semi-quantification and matrix spike analysis on 38 glucocorticoids and 66 diverse CECs across various water matrices.
Main Results:
- Both DDA and DIA modes demonstrated complementary strengths for MS2 data acquisition and database matching.
- The liquid chromatography-HRMS (LC-HRMS) quantification method provided fast and acceptable results for target compounds.
- Matrix spike analysis confirmed the workflow's capability for identifying and semi-quantifying a broad range of CECs in environmental samples.
Conclusions:
- The validated NTS workflow provides a reliable foundation for identifying and quantifying CECs in complex environmental systems.
- HRMS-based NTS is a powerful tool for comprehensive characterization of contaminants in aquatic environments.
- The developed data processing method enhances the application potential and credibility of NTS outcomes for environmental monitoring.
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