Unraveling non-target screening variability for LC-HRMS data: a chemometric comparative analysis of river water samples impacted by treated wastewater.

ABSTRACT: Non-target screening (NTS) using liquid chromatography-high-resolution mass spectrometry (LC-HRMS) is crucial for identifying organic compounds and patterns in complex environmental samples. However, discrepancies in data processing between peak-picking algorithms ("feature profile" approaches) remain a critical challenge in achieving consistent and reproducible results. An alternative approach employs multi-way chemometric methods to directly produce "component profiles," allowing efficient decomposition and evaluation of LC-HRMS datasets, often after data compression. This study compares two distinct NTS workflows-MZmine3 and regions of interest multivariate curve resolution-alternating least squares (ROIMCR)-using surface water samples from a large-scale mesocosm experiment receiving wa

SUBMITTER: Drees F 

PROVIDER: S-EPMC12583377 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature