Cumulative Neutral Loss Model for Fragment Deconvolution in Electrospray Ionization High-Resolution Mass Spectrometry Data.

Clean high-resolution mass spectra (HRMS) are essential to a successful structural elucidation of an unknown feature during nontarget analysis (NTA) workflows. This is a crucial step, particularly for the spectra generated during data-independent acquisition or during direct infusion experiments. The most commonly available tools only take advantage of the time domain for spectral cleanup.

Reducing the influence of geometry-induced gradient deformation in liquid chromatographic retention modelling.

Rapid optimization of gradient liquid chromatographic (LC) separations often utilizes analyte retention modelling to predict retention times as function of eluent composition. However, due to the dwell volume and technical imperfections, the actual gradient may deviate from the set gradient in a fashion unique to the employed instrument. This makes accurate retention modelling for gradient LC challenging, in particular when very fast separations are pursued.

Abiotic and biotic transformation of torasemide - Occurrence of degradation products in the aquatic environment.

The pharmaceutical torasemide is an important loop diuretic and was 2017 one of the ten most prescribed drugs in Germany. Despite its detection in different compartments of the urban water cycle including drinking water, no studies were so far performed to elucidate its fate in the environment and the occurrence of transformation products (TPs). Therefore, we investigated the phototransformation, microbial degradation, transformation with human liver microsomes and anodic oxidation of torasemide to obtain good coverage of environmentally relevant degradation products.

Identification of transformation products of denatonium - Occurrence in wastewater treatment plants and surface waters.

Denatonium, one of the bitterest substances known to man, was recently identified as wastewater borne micropollutant in surface waters. Therefore, photodegradation experiments and electrochemical degradation were performed to identify abiotic and putative biotic transformation products (TPs). Indirect rather than direct photodegradation proved to be important for denatonium removal by solar irradiation and produced seven TPs.

Denatonium - A so far unrecognized but ubiquitous water contaminant?

Denatonium is one of the bitterest substances known to man and therefore applied in numerous consumer products to prevent an accidental or intentional consumption. So far no information was available on the occurrence of this compound in the environment. A sensitive targeted method was developed and applied to water samples taken in the federal state of Baden-Württemberg, Germany.

Assessment of N-Oxide Formation during Wastewater Ozonation.

Worldwide, ozonation of secondary wastewater effluents is increasingly considered in order to decrease the load of organic contaminants before environmental discharge. However, despite the constantly growing knowledge of ozonation over the past few years, the characterization of transformation products (TPs) is still a major concern, particularly because such TPs might remain biologically active. It has been shown for selected tertiary amine pharmaceuticals that they react with ozone and form the corresponding N-oxides.

Application and characterization of electroactive membranes based on carbon nanotubes and zerovalent iron nanoparticles.

Carbon nanotube (CNT) membranes were produced from multi-walled CNTs by a filtration technique and used for the removal of the betablocker metoprolol by adsorptive and reactive processes. The reactivity of CNT membranes was enhanced by nanoparticulate zero-valent iron (NZVI) which was deposited on the CNT membranes by pulsed voltammetry applying defined number of pulses (Fe-CNT (100) and Fe-CNT (400) membranes). Surface analysis with SEM showed iron nanoparticle sizes between 19 and 425 nm.

Comparison of 1,2-dichloroethane, dichloroethene and vinyl chloride carbon stable isotope fractionation during dechlorination by two Dehalococcoides strains.

Carbon stable isotope fractionation during 1,2-dichloroethane (1,2-DCA), dichloroethene (DCE) and vinyl chloride (VC) dechlorination was analysed for two Dehalococcoides strains, Dehalococcoides mccartyi strain 195 (formerly Dehalococcoides ethenogenes strain 195) and D. mccartyi strain BTF08, and used to characterize the reaction. The isotope enrichment factors (εC) determined for 1,2-DCA were -30.