Is Nontarget Analysis Ready for Regulatory Application? Influence of Peak-Picking Algorithms on Data Analysis
Bastian Schulze1, Amy L Heffernan1, Saer Samanipour1,2
1Queensland Alliance for Environmental Health Sciences (QAEHS), The University of Queensland, 20 Cornwall Street, Woolloongabba, QLD 4102, Australia.
Choosing different peak-picking algorithms significantly impacts nontarget analysis (NTA) results, affecting reliability and reproducibility. This study highlights the challenges in identifying trends and ensuring data integrity in environmental monitoring due to algorithm variability.
Area of Science:
- Environmental chemistry
- Analytical chemistry
- Mass spectrometry
Background:
- Nontarget analysis (NTA) is crucial for environmental monitoring.
- Peak-picking algorithms are essential for NTA workflows.
- Algorithm choice can affect the reliability and reproducibility of NTA results.
Purpose of the Study:
- To investigate the influence of different peak-picking algorithms on NTA results.
- To assess algorithm impact on temporal and spatial trend analysis in drinking water catchments.
- To evaluate the reliability and reproducibility of various peak-picking methods.
Main Methods:
- Utilized drinking water catchment monitoring data from Southeast Queensland, Australia (2014-2019).
- Employed liquid chromatography coupled to high-resolution mass spectrometry (LC-HRMS).
- Compared five different peak-picking algorithms (SCIEX OS, MSDial, self-adjusting-feature-detection, two MarkerView algorithms) with consistent parameters.
Main Results:
- Feature lists showed low overlap, with 74% of features identified by only one algorithm.
- Principal component analysis revealed significant variability in trend identification among algorithms.
- High rates of incorrectly picked peaks (>70%) or missed internal standards were observed with some algorithms.
Conclusions:
- Peak-picking algorithm selection critically influences NTA outcomes and trend analysis.
- Current algorithms present a trade-off between comprehensive data capture and accuracy.
- Reproducibility in NTA for regulatory applications remains a significant challenge.
More Related Videos
12:24DNA-affinity-purified Chip DAP-chip Method to Determine Gene Targets for Bacterial Two component Regulatory Systems
Published on: July 21, 2014
04:58Author Spotlight: Investigating the Role of Repetitive DNA Misregulation in Cancer Initiation and Immunotherapy Resistance
Published on: December 13, 2024