Incomplete micropollutant elimination in wastewater treatment plants (WWTPs) results in transformation products (TPs) that are released into the environment. Improvements in analytical technologies have allowed researchers to identify several TPs from specific micropollutants but an overall picture of nontarget TPs is missing. In this study, we addressed this challenge by applying multivariate statistics to data collected with liquid chromatography coupled to high-resolution mass spectrometry (LC-HRMS) and subsequent tandem HRMS (MS/MS) in order to characterize peaks detected in the influent and effluent of a WWTP. Known biotransformation reactions were used to link potential parent compounds and TPs, while the structural similarity of these pairs hypothesized by MS/MS similarity was used for further prioritization. The methodology was validated with a set of spiked compounds, which included 25 parent/TP pairs for which analytical standards were available. This procedure was then applied to nontarget data, and 20 potential parent and TP pairs were selected for identification. In summary, primarily a surfactant homologue series, with associated TPs, was detected. Some obstacles still remain, including spectral interferences from coeluting compounds and identification of TPs, whose structures are less likely to be present in compound databases. The workflow was developed using openly accessible tools and, after parameter adjustment, could be applied to any data set with before and after information about various biological or chemical processes.

Understanding the impact of melting on the preservation of atmospheric compounds in high-Alpine snow and glacier ice is crucial for future reconstruction of past atmospheric conditions. However, detailed studies investigating melt-related changes of such proxy information are rare. Here we present a series of five snow pit profiles of 6 major ions and 34 trace elements at Weissfluhjoch, Switzerland, collected between January and June 2017. Atmospheric composition was preserved during the cold season, while melting toward the summer resulted in preferential loss of certain species from the snowpack or enrichment at the base of the snowpack. Increasing mobilization of major ions with meltwater) can be related to their stronger enrichment at ice crystal surfaces during snow metamorphism. Results for trace elements show that less abundant elements such as Ce, Eu, La, Mo, Nd, Pb, Pr, Sb, Sc, Sm, U, and W were best preserved and may still serve as tracers to reconstruct past natural and anthropogenic atmospheric emissions from melt-affected snow pit and ice core records. The obtained elution behavior matches the findings from another high-Alpine site (upper Grenzgletscher) for major ions and the large majority of investigated trace elements. Both studies indicate that water solubility and location at the microscopic scale are likely to determine the relocation behavior with meltwater and also suggest that the observed species-dependent preservation from melting snow and ice is representative for the Alpine region, reflecting Central European atmospheric aerosol composition.