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We introduce OrbiFragsNets, a tool for automatic annotation of MS2 spectra generated by Orbitrap instruments, as well as the concepts of chemical consistency and fragments networks. OrbiFragsNets takes advantage of the specific confidence interval for each peak in every MS2 spectrum, which is an unclear idea across the high-resolution mass spectrometry literature. The spectrum annotations are expressed as fragments networks, a set of networks with the possible combinations of annotations for the fragments. The model behind OrbiFragsNets is briefly described here and explained in detail in the constantly updated manual available in the GitHub repository. This new approach in MS2 spectrum de novo automatic annotation proved to perform as good as well established tools such as RMassBank and SIRIUS. • A new approach on automatic annotation of Orbitrap MS2 spectra is introduced. • Possible spectrum annotation are described as independent consistent networks, with annotations for each fragment as nodes, and annotations for the mass difference between fragments as edges. • Annotation process is described as the selection of the most connected fragments network.

Based on three pilot- and demonstration-scale projects investigating agricultural irrigation practices with reclaimed water, risks associated with these water reuse practices are highlighted and processes and strategies to minimize associated microbial risks were evaluated. A number of treatment processes and combinations were tested regarding their efficacy for pathogen removal, representing the biggest threat to the quality of products from reuse irrigation practices. In addition, the importance of regrowth potential and different methods for monitoring risks associated with pathogens were discussed. One method for online monitoring is flow cytometry. The results of an exemplary quantitative microbial risk assessment (QMRA) were discussed to determine the significance of microbial risks. Multi-barrier approaches comprised of technical and administrative barriers can reduce the risks of water reuse significantly. Quality management also needs to address all stakeholders involved in a reuse project, starting from source control in the sewershed to marketing of the final products. In addition, environmental risks of water reuse need to be addressed by quality management as well. HIGHLIGHTS Multi-barrier approaches comprised of technical and administrative barriers can reduce the risks of water reuse significantly.; A number of treatment processes and combinations were tested regarding their efficacy for pathogen removal (ultrafiltration, ozone, UV, ponds, biological processes, and biofilters).; Flow cytometry as a method for online monitoring is discussed.; The importance of regrowth potential is shown.; An exemplary QMRA is carried out, differentiating between risks from bacteria, viruses, and protozoa.;

Assessing the sorption of trace organic compounds (TOrCs) into micro- and nanoplastic particles has traditionally been performed using an aqueous phase analysis or solvent extractions from the particle. Using thermal extraction/desorption–gas chromatography/mass spectrometry (TD-Pyr-GC/MS) offers a possibility to analyze the TOrCs directly from the particle without a long sample preparation. In this study, a combination of two analytical methods is demonstrated. First, the aqueous phase is quantified for TOrC concentrations using Gerstel Twister® and TD-GC/MS. Subsequently, the TOrCs on the particles are analyzed. Different polymer types and sizes (polymethyl methacrylate (PMMA), 48 µm; polyethylene (PE), 48 µm; polystyrene (PS), 41 µm; and PS, 78 nm) were analyzed for three selected TOrCs (phenanthrene, triclosan, and α-cypermethrin). The results revealed that, over a period of 48 h, the highest and fastest sorption occurred for PS 78 nm particles. This was confirmed with a theoretical calculation of the particle surface area. It was also shown for the first time that direct quantification of TOrCs from PS 78 nm nanoparticles is possible. Furthermore, in a mixed solute solution, the three selected TOrCs were sorbed onto the particles simultaneously.

With the rapid expansion of cities due to population growth and urbanization, conventional centralized wastewater collection and treatment systems are slowly becoming a burden; expensive maintenance is required for aging plants and piping infrastructure, the cost of expanding the capacity to cover demand from population growth, and new regulations for tighter control over certain pollutants such as micropollutants. As an alternative to this system, this study discusses the feasibility of decentralized treatment systems at the neighborhood scale. Taking a Water-Energy-Food (WEF) Nexus approach, such systems can support water and energy conservation, recovery of water, energy, and nutrients as well as generation of energy from wastewater, be customized to individual water and energy requirements, and eliminate the need for lengthy pipe networks. The method employed in this study is comparing the economic feasibility of the status quo to a proposed decentralized solution. The study finds that the costs of implementing a hypothetical decentralized water reclamation with an integrated resource recovery system using an anaerobic membrane bioreactor (AnMBR) in a downtown high-density neighborhood of the city of Munich, Germany, can theoretically be recuperated within two years. This alternative system may cost 60% of what it costs to run the centralized system. By linking the AnMBR to a biogas digestor and using systematically harvested organic waste as a co-substrate, the decentralized system can generate enough energy to run itself and even feed some energy to the grid. This study is highly hypothetical, yet generating evidence such as this can support a systemic socio-technical transition towards a more circular economy with optimal resource recovery.

Potable water reuse applications can provide a safe and sustainable water supply where conventional freshwater resources are limited. The objectives of this study were fourfold: (i) to analyse existing potable water reuse applications regarding operational characteristics and energy demands, (ii) to determine the theoretical energy potential of wastewater and identify opportunities for energy recovery, (iii) to define design requirements for potable water reuse schemes that integrate energy recovery and (iv) to propose strategies for more energy efficient potable water reuse schemes. Existing potable water reuse schemes commonly utilize conventional wastewater treatment processes including biological nutrient removal followed by advanced water treatment processes. While meeting high product water quality, these treatment schemes are characterized by relatively high specific energy demands (1.18 kWh/m3). Given that the theoretical energy potential of municipal wastewater is approximately two times higher (2.52 kWh/m3), opportunities exist to integrate energy recovery strategies. We propose three alternative potable water reuse schemes that integrate energy recovery from carbon via methane and nitrogen via either the coupled aerobic–anoxic nitrous decomposition operation process or partial nitritation/anammox. Compared to conventional potable water reuse schemes, the energy requirements of these schemes can be reduced by 7–29% and the overall energy balance by 38–80%.

Micro- and nanoplastic particles are increasingly seen not only as contaminants themselves, but also as potential vectors for trace organic chemicals (TOrCs) that might sorb onto these particles. An analysis of the sorbed TOrCs can either be performed directly from the particle or TOrCs can be extracted from the particle with a solvent. Another possibility is to analyze the remaining concentration in the aqueous phase by a differential approach. In this review, the focus is on analytical methods that are suitable for identifying and quantifying sorbed TOrCs on micro- and nano-plastics. Specific gas chromatography (GC), liquid chromatography (LC) and ultraviolet-visible spectroscopy (UV-VIS) methods are considered. The respective advantages of each method are explained in detail. In addition, influencing factors for sorption in the first place are being discussed including particle size and shape (especially micro and nanoparticles) and the type of polymer, as well as methods for determining sorption kinetics. Since the particles are not present in the environment in a virgin state, the influence of aging on sorption is also considered.

Worldwide, consumption of resources such as water, energy and food continues to rise exponentially despite environmental and climatic change related challenges. Centralized sewerage systems continue to be implemented worldwide despite being very water and energy intensive, and although this is not always the best option for regions facing water scarcity. Deploying the Water-Energy-Food (WEF) Nexus approach, particularly through alternative technology options that can support decentralized water reclamation with integrated resource recovery, can enable resource conservation and more effective management of the WEF security Nexus for local governments with limited capacities. However, a certain pattern of “business as usual” infrastructure development and investment linked to infrastructure shaming continuously reinforces implementation of centralized sewerage systems, thereby hampering deployment of alternative technology options. This study uses two typical case study towns, Shaxi in China and Leh in India, to describe this pattern. The study finds that alternative technology approaches were in place in both towns. Yet after international consulting companies got involved, centralized sewerage systems were implemented despite limited water availability and large segments of the population not having flush toilets. This study discusses management of the WEF security Nexus implications thereof in the context of cities worldwide and a systemic socio-technical transition to a circular economy.

In 2015, the town of El Port de la Selva in Spain implemented soil-aquifer treatment (SAT) using tertiary treated wastewater effluents to replenish the local potable aquifer. This study evaluated the initial phase of this indirect potable water reuse system including a characterization of hydraulic conditions in the aquifer and monitoring of microbial contaminants and 151 chemicals of emerging concern (CECs). The combined treatment resulted in very low abundances of indicator bacteria, enteric viruses and phages in the monitoring wells after three days of infiltration and a reduction of antibiotic microbial resistance to background levels of local groundwater. After tertiary treatment, 94 CECs were detected in the infiltration basin of which 15 chemicals exceeded drinking water thresholds or health-based monitoring trigger levels. Although SAT provided an effective barrier for many chemicals, 5 CECs were detected above health-based threshold levels in monitoring wells after short hydraulic retention times. However, additional attenuation is expected due to dilution prior to abstraction via downstream drinking water wells and during granular activated carbon (GAC) filtration, which was recently installed to mitigate residual CECs. Overall, the results demonstrate that indirect potable water reuse can be a reliable option for smaller communities, if related risks from microbial and chemical contaminants are adequately addressed by tertiary treatment and subsequent SAT, providing sufficient hydraulic retention times for pathogen decay and CEC removal.

Biofouling is a major concern for numerous reverse osmosis membrane systems. UV pretreatment of the feed stream showed promising results but is still not an established technology as it does not maintain a residual effect. By conducting accelerated biofouling experiments in this study, it was investigated whether low fluence UV in situ treatment of the feed using UVC light-emitting diodes (UVC-LEDs) has a lasting effect on the biofilm. The application of UVC-LEDs for biofouling control is a novel hybrid technology that has not been investigated, yet. It could be shown that a low fluence of 2 mJ∙cm−2 delays biofilm formation by more than 15% in lab-scale experiments. In addition, biofilms at the same feed channel pressure drop exhibited a more than 40% reduced hydraulic resistance. The delay is probably linked to the inactivation of cells in the feed stream, modified adsorption properties or an induced cell cycle arrest. The altered hydraulic resistance might be caused by a change in the microbial community, as well as reduced adenosine triphosphate levels per cells, possibly impacting quorum sensing and extracellular polymeric substances production. Due to the observed biofilm attributes, low fluence UV-LED in situ treatment of the feed stream seems to be a promising technology for biofouling control.

Micro-, submicro- and nanoplastic particles are increasingly regarded as vectors for trace organic chemicals. In order to determine adsorbed trace organic chemicals on polymers, it has usually been necessary to carry out complex extraction steps. With the help of a newly designed thermal desorption pyrolysis gas chromatography mass spectrometry (TD-Pyr-GC/MS) method, it is possible to identify adsorbed trace organic chemicals on micro-, submicro- and nanoparticles as well as the particle short chain polymers in one analytical setup without any transfers. This ensures a high sample throughput for the qualitative analysis of trace substances and polymer type. Since the measuring time per sample is only 2 h, a high sample throughput is possible. It is one of the few analytical methods which can be used also for the investigation of nanoplastic particles. Initially adsorbed substances are desorbed from the particle by thermal desorption (TD); subsequently, the polymer is fragmented by pyrolysis (PYR). Both particle treatment techniques are directly coupled with the same GC-MS system analyzing desorbed molecules and pyrolysis products, respectively. In this study, we developed a systematic and optimized method for this application. For method development, the trace organic chemicals phenanthrene, α-cypermethrin and triclosan were tested on reference polymers polystyrene (PS), polymethyl methacrylate (PMMA) and polyethylene (PE). Well-defined particle fractions were used, including polystyrene (sub)micro- (41 and 40 µm) and nanoparticles (78 nm) as well as 48-µm sized PE and PMMA particles, respectively. The sorption of phenanthrene (PMMA << PS 40 µm < 41 µm < PE < PS 78 nm) and α-cypermethrin (PS 41 µm < PS 40 µm < PE < PMMA < PS 78 nm) to the particles was strongly polymer-dependent. Triclosan adsorbed only on PE and on the nanoparticles of PS (PE < PS78).

There is a growing interest in monitoring microplastics in the environment, corresponding to increased public concerns regarding their potential adverse effects on ecosystems. Monitoring microplastics in the environment is difficult due to the complex matrices that can prevent reliable analysis if samples are not properly prepared first. Unfortunately, sample preparation methods are not yet standardized, and the various efforts to validate them overlook key aspects. The goal of this study was to develop a sample preparation method for wastewater samples, which removes natural organic matter without altering the properties of microplastics. Three protocols, based on KOH, H2O2, and Fenton reactions, were chosen out of ten protocols after a literature review and pre-experiments. In order to investigate the effects of these reagents on seven polymers (PS, PE, PET, PP, PA, PVC, and PLA), this study employed µFTIR, laser diffraction-based particle size analysis, as well as TD-Pyr-GC/MS. Furthermore, the study discussed issues and inconsistencies with the Fenton reactions reported in the literature in previous validation efforts. The findings of this study suggest that both H2O2 and Fenton reactions are most effective in terms of organic matter removal from microplastic samples while not affecting the tested polymers, whereas KOH dissolved most PLA and PET particles.

The focus of this study was to investigate the efficacy of applying boron-doped diamond (BDD) electrodes in an electrochemical advanced oxidation process, for the removal of the target compound diclofenac (DCF) in different water matrices. The reduction of DCF, and at the same time the formation of transformation products (TPs) and inorganic by-products, was investigated as a function of electrode settings and the duration of treatment. Kinetic assessments of DCF and possible TPs derived from data from the literature were performed, based on a serial chromatographic separation with reversed-phase liquid chromatographyfollowed by hydophilic interaction liquid chromatography (RPLC-HILIC system) coupled to ESI-TOF mass spectrometry. The application of the BDD electrode resulted in the complete removal of DCF in deionized water, drinking water and wastewater effluents spiked with DCF. As a function of the applied current density, a variety of TPs appeared, including early stage products, structures after ring opening and highly oxidized small molecules. Both the complexity of the water matrix and the electrode settings had a noticeable influence on the treatment process’s efficacy. In order to achieve effective removal of the target compound under economic conditions, and at the same time minimize by-product formation, it is recommended to operate the electrode at a moderate current density and reduce the extent of the treatment.

With the constant increase of population and urbanization worldwide, stress on water, energy, and food resources is growing. Climate change constitutes a source of vulnerability, raising the importance of implementing actions to mitigate it. Within this, the water and wastewater sector represents an important source of greenhouse gas (GHG) emissions, during both the construction and operation phase. The scope of this study is to analyze the GHG emissions from the current and future water supply scheme, as well as to draw a comparison between possible water reclamation with resource recovery scenarios in the town Leh in India: a centralized scheme, a partly centralized combined with a decentralized scheme, and a household level approach. Precise values of emission factors, based on the IPCC Guidelines for National Greenhouse Gas Inventories, previous studies, and Ecoinvent database, have been adopted to quantify the different emissions. Potential sources of reduction of GHG emissions through sludge and biogas utilization have been identified and quantified to seize their ability to mitigate the carbon footprint of the water and wastewater sector. The results show that the future water supply scheme will lead to a significant increase of the GHG emissions during its operation. Further, it is shown that decentralizing wastewater management in Leh town has the least carbon footprint during both construction and operation phases. These results have implications for cities worldwide.

Managed aquifer recharge (MAR) systems are an efficient barrier for many contaminants. The biotransformation of trace organic chemicals (TOrCs) strongly depends on the redox conditions as well as on the dissolved organic carbon availability. Oxic and oligotrophic conditions are favored for enhanced TOrCs removal which is obtained by combining two filtration systems with an intermediate aeration step. In this study, four parallel laboratory-scale soil column experiments using different intermittent aeration techniques were selected to further optimize TOrCs transformation during MAR: no aeration, aeration with air, pure oxygen and ozone. Rapid oxygen consumption, nitrate reduction and dissolution of manganese confirmed anoxic conditions within the first filtration step, mimicking traditional bank filtration. Aeration with air led to suboxic conditions, whereas oxidation by pure oxygen and ozone led to fully oxic conditions throughout the second system. The sequential system resulted in an equal or better transformation of most TOrCs compared to the single step bank filtration system. Despite the fast oxygen consumption, acesulfame, iopromide, iomeprol and valsartan were degraded within the first infiltration step. The compounds benzotriazole, diclofenac, 4-Formylaminoantipyrine, gabapentin, metoprolol, valsartan acid and venlafaxine revealed a significantly enhanced removal in the systems with intermittent oxidation compared to the conventional treatment without aeration. Further improvement of benzotriazole and gabapentin removal by using pure oxygen confirmed potential oxygen limitation in the second column after aeration with air. Ozonation resulted in an enhanced removal of persistent compounds (i.e., carbamazepine, candesartan, olmesartan) and further increased the attenuation of gabapentin, methylbenzotriazole, benzotriazole, and venlafaxine. Diatrizoic acid revealed little degradation in an ozone–MAR hybrid system.

A two-stage deammonification pilot plant with two different second-stage reactors, namely a sequencing batch reactor (SBR) with suspended sludge and a moving bed biofilm reactor (MBBR) with biofilm carriers, was investigated over a 1.5-year period to compare reactor performances. Additionally, dissolved nitrous oxide (N2O) was measured to determine the reactors’ N2O formation potential. Although the nitritation performance was moderate (NO2-N/NH4-N effluent ratio of 0.32 ± 0.15 in combination with SBR and 0.25 ± 0.14 with MBBR), nitrogen turnover and degradation rates exceeding 500 g N/(m3∙day) and 80%, respectively, were achieved in both second stages, yet requiring additional aeration. The SBR’s average nitrogen removal was 19% higher than the MBBR’s; however, the SBR’s nitrite influent concentration was comparably elevated. Concerning N2O formation, the nitritation reactor exhibited the lowest N2O concentrations, while the buffer tank, interconnecting the first and second stages, exhibited the highest N2O concentrations of all reactors. Given these high concentrations, a transfer of N2O into the second stage was observed, where anoxic phases enabled N2O reduction. Frequent biomass removal and a decreased hydraulic retention time in the buffer tank would likely minimize N2O formation. For the second stage, enabling anoxic periods in the intermittent aeration cycles right after feeding to support N2O reduction and thus minimize the stripping effects or the implementation of a complete anoxic ammonium oxidation will mitigate N2O emissions.

For the development of decentralized treatment systems for road runoff, the determination of pollutant removal capacities is essential. The aim of this study was to evaluate the impact of boundary conditions on the simultaneous removal of copper, nickel, and zinc by six sorbents used for urban stormwater treatment (i.e., granular activated alumina, anthracite, granular reactivated carbon, granular ferric hydroxide, calcium carbonate, and granular activated lignite). For batch experiments, capacities were determined at initial concentrations within the range of 2.5–180 mg/L with a rotary shaker. Further influences were investigated: the use of a horizontal shaker for concentrations of up to 1080 mg/L, a variation of the initial pH value (5 and 7), and the presence of a buffer. Furthermore, the influences of the filtration process on the capacities were studied. Kinetic experiments were conducted for contact times between 5 min and 120 min. Lab-scale column experiments with inflow concentrations of 2.5 mg/L (copper and nickel) and 5.0 mg/L (zinc) at an initial pH of 5 and a contact time of 11 min were performed for comparison. Selected experiments were subsequently carried out with changes in initial concentrations and contact time. One result is that it is essential to conduct batch experiments with the metals of interest. The capacities determined by column experiments deviated from batch experiments. Batch experiments under well-defined conditions can be used to evaluate different production batches. Column experiments give a more faithful capacity by considering realistic boundary conditions and should be preferred to determine efficiencies and service lives.