Non-target analysis (NTA) using high resolution mass spectrometry (HRMS) is a comprehensive approach to characterise untargeted, suspect and unknown chemicals including chemicals of emerging concern and has seen a steady increase in use recently. NTA typically applies a full scan of masses in samples analysed, and can be applied to investigate new samples or to perform retrospective analysis on previously analysed samples. Numerous studies presented in the literature discuss the development of new workflows and approaches using HRMS to characterise chemicals that are present in a given sample.  Given the relative novelty of this type of analysis, robust quality assurance and quality control (QA/QC) measures are imperative to ensure quality and consistency of results obtained using these different workflows. However, often QA/QC in these workflows are not fully developed or only focus on specific aspects of the NTA workflow. Due to fundamental differences to established targeted workflows, new or expanded approaches are necessary; for example to minimize the risk of losing potential substances of interest (i.e. false negatives, Type II error) or introducing contamination (i.e. false positives, Type I error).  We present an overview of QA/QC techniques for NTA workflows published so far, specifically focusing on the analysis of small molecules (mass &lt; 1200 Da) in environmental (water-) samples using liquid chromatography coupled to HRMS. From a QA/QC perspective, we discuss methods used for each step of analysis: sample preparation, chromatography, mass spectrometry, and data processing, and finish with a series of recommendations to improve the quality control and assurance of NTA workflows.

Assessment of quality assurance/quality control efforts in high resolution mass spectrometry non-target workflows for analysis of environmental samples

ACS Spring Meeting 2021

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