Spotlight on mass spectrometric non-target screening analysis: Advanced data processing methods recently communicated for extracting, prioritizing and quantifying features

Abstract

Non-target screening of trace organic compounds complements routine monitoring of water bodies. So-called features need to be extracted from the raw data that preferably represent a chemical compound. Relevant features need to be prioritized and further be interpreted, for instance by identifying them. Finally, quantitative data is required to assess the risks of a detected compound. This review presents recent and noteworthy contributions to the processing of non-target screening (NTS) data, prioritization of features as well as (semi-) quantitative methods that do not require analytical standards. The focus lies on environmental water samples measured by liquid chromatography, electrospray ionization and high-resolution mass spectrometry. Examples for fully-integrated data processing workflows are given with options for parameter optimization and choosing between different feature extraction algorithms to increase feature coverage. The regions of interest-multivariate curve resolution method is reviewed which combines a data compression alternative with chemometric feature extraction. Furthermore, prioritization strategies based on a confined chemical space for annotation, guidance by targeted analysis and signal intensity are presented. Exploiting the retention time (RT) as diagnostic evidence for NTS investigations is highlighted by discussing RT indexing and prediction using quantitative structure-retention relationship models. Finally, a seminal technology for quantitative NTS is discussed without the need for analytical standards based on predicting ionization efficiencies.