[Advances in molecular networking technology for discovering emerging contaminants and transformation products].

Abstract

Emerging contaminants and their transformation products are widely distributed in the environment. These pollutants carry unknown risks owing to their persistence, migration, and toxicity. The wide variety and complex structures of these substances render them difficult to identify using only target analysis. Suspect screening analysis can identify more substances than target analysis in a single run. However, this analysis method is based on limited data and cannot meet the growing demand for compound identification, especially for emerging contaminants and their transformation products with unknown information. The development of high-resolution mass spectrometry technology has promoted the applications of nontarget analysis in the environmental field, especially for identifying unknown transformation products. At present, the challenges of nontarget analysis include the difficulty of finding compounds of interest and their transformation products from complex data. Molecular networking calculates the similarity between mass spectra based on an improved cosine similarity algorithm. This method can cluster molecular families with similar structures, achieve visualization and a collection of massive mass spectral datasets, and promote the annotation of pollutants through networks and communities. Molecular networking can globally organize and systematically interpret complex tandem mass spectral datasets, providing a new direction for nontarget analysis. This technology was first used in proteomics and gradually introduced into metabolomics for the discovery of new natural products. Recently, it has been introduced into the environmental field for the study of various man-made chemicals, particularly for the discovery of emerging contaminants and their transformation products. In this paper, we introduce a molecular networking analysis method based on high-resolution tandem mass spectrometry and describe its applications in the nontargeted screening of emerging contaminants, focusing on the technical principles, workflow, application status, and future development prospects. This paper discusses the applications of molecular networking technology in the detection of emerging contaminants and their transformation products such as drugs, perfluorinated compounds, and disinfection byproducts. Molecular networking technology is widely applicable to the screening of emerging contaminants in various environmental media, revealing the full range of pollutants in the environment and promoting studies on the environmental behavior and toxicological properties of these compounds.