Comprehensive screening of polar emerging organic contaminants including PFASs and evaluation of the trophic transfer behavior in a freshwater food web

Machine learning-assisted structure annotation of natural products based on MS and NMR data

“…71 In addition, SIRIUS has been proven to be effective in detecting drug residues and other organic components in pollutants. 72,73…”

“…71 In addition, SIRIUS has been proven to be effective in detecting drug residues and other organic components in pollutants. 72,73 In most cases, the molecular ngerprints created by Fin-gerID or CSI:FingerID contain data from individual MS peaks, disregarding any inter-peak associations, and ultimately resulting in the loss of certain information during the conversion process. Therefore, Nguyen et al proposed a method by developing kernels for peak interactions to combine with kernels for peaks through multiple kernel learning and…”

An Overview of Analytical Methods to Determine Pharmaceutical Active Compounds in Aquatic Organisms

“…It is especially useful for example to know the transformation products or identify compounds with the same molecular mass, thanks to the structural fragmentation patterns, the accurate mass, and the isotopic distribution. In light of this, analyzers such as Orbitrap or TOF, which also offer very good characteristics, have been employed in some of the revised works [ 41 , 48 , 59 , 63 , 73 , 77 , 79 ]. For example, Baesu et al and Danesaki et al used the Q-TOF for the determination of drugs from different families in fillet of fish, reaching LODs of 0.2–2.6 ng g −1 and 20–200 ng g −1 , respectively [ 73 , 77 ].…”

Screening for 26 per- and polyfluoroalkyl substances (PFAS) in German drinking waters with support of residents

“…Severe concerns arose from potential adverse health risks associated with PFAS [ 18 , 19 ], even at low concentrations [ 20 ] in environmental media that might result in elevated concentrations in biota (including humans) due to bioaccumulation [ [21] , [22] , [23] ]. Along food chains, top predators are prone to pronounced exposure [ 24 , 25 ]. Toxicological considerations suggest even lower threshold values for a further subset PFAS ∑4 , consisting of the four individual substances [perfluorohexanesulfonate (PFHxS), PFOS, PFOA, and perfluorononanoate (PFNA)] that have been evaluated as a group [ 20 ].…”