Semi-quantitative non-target analysis of water with liquid chromatography/high-resolution mass spectrometry: How far are we?

Combining high-resolution mass spectrometry (HRMS) with liquid chromatography (LC) has considerably increased the capability of analytical chemistry. Among others, it has stimulated the growth of the non-target analysis, which aims at identifying compounds without their preceding selection. This approach is already widely applied in various fields, such as metabolomics, proteomics, etc. The applicability of LC/HRMS-based non-target analysis in environmental analyses, such as water studies, would be beneficial for understanding the environmental fate of polar pollutants and evaluating the health risks exposed by the new emerging contaminants. During the last five to seven years the use of LC/HRMS-based non-target analysis has grown rapidly. However, routine non-target analysis is still uncommon for most environmental monitoring agencies and environmental scientists. The main reasons are the complicated data processing and the inability to provide quantitative information about identified compounds. The latter shortcoming follows from the lack of standard substances, considered so far as the soul of each quantitative analysis for the newly discovered pollutants. To overcome this, non-target analyses could be combined with semi-quantitation. This Perspective aims at describing the current methods for non-target analysis, the possibilities and challenges of standard substance-free semi-quantitative analysis, and proposes tools to join these two fields together.