As a consequence of the world population increase and the resulting water scarcity, water quality is the object of growing attention. In that context, organic anthropogenic molecules — often defined as micropollutants— represent a threat for water resources. Among them, pharmaceuticals are the object of particular concerns due to their permanent discharge, their increasing consumption and their effect-based structures. Pharmaceuticals are mainly introduced in the environment via wastewater treatment plants (WWTPs), along with their metabolites and the on-site formed transformation products (TPs). Once in the aquatic environment, they partition between the different environmental compartments in particular the aqueous phase, suspended particulate matter(SPM) and biota. In the last decades, pharmaceuticals have been widely investigated in the water phase. However, extreme polar pharmaceuticals have rarely been monitored due to the lack of robust analytical methods. Moreover, metabolites and TPs have seldom been included in routine analysis methods although their environmental relevance is proven. Furthermore, pharmaceuticals have been only sporadically investigated in SPM and biota and adequate multi-residue methods are lacking to obtain comprehensive results about their occurrence in these matrices. This thesis endeavors to cover these gaps of knowledge by the development of generic multi-residue methods for pharmaceuticals determination in the water phase, SPM and biota and to evaluate the occurrence and partition of pharmaceuticals into these compartments. For a complete overview, a particular focus was laid on extreme polar pharmaceuticals, pharmaceutical metabolites and TPs. In total, three innovative multi-residue methods were developed, they include analytes covering a broad range of physico-chemical properties. First, a reliable multi-residue method was developed for the analysis of extreme polar pharmaceuticals, metabolites and TPs dissolved in water. The selected analytes covered a significant range of elevated polarity and the method would be easily expendable to further analytes. This versatility could be achieved by the utilization of freeze-drying as sample preparation and zwitterionic hydrophilic interaction liquid chromatography (HILIC) in gradient elution mode. The suitability of HILIC chromatography to simultaneously quantify a large range of micropollutants in aqueous environmental samples was thoroughly studied. Several limitations were pointed out: a very complex and time-consuming method development, a very high sensitivity with regards to modification of the acetonitrile to water ratio in the eluent or the diluent and high positive matrix effects for certain analytes. However, these limitations can be overcome by the utilization of a precise protocol and appropriate labeled internal standards. They are overmatched by the benefits of HILIC which permits the chromatographic separation of extreme polar micropollutants. Investigation of environmental samples showed elevated concentrations of the analytes in the water phase. In particular, gabapentin, metformin, guanylurea and oxypurinol were measured at concentrations in the µg/L range in surface water. Subsequently, a reliable multi-residue method was established for the determination of 57 pharmaceuticals, 47 metabolites and TPs sorbed to SPM down to the low ng/g range. This method was conceived to cover a large range of polarity in particular with the inclusion of extreme polar pharmaceuticals. The extraction procedure was based on pressurized liquid extraction (PLE) followed by a clean-up via solvent exchange and detection via direct injection-reversed-phase LC-MS/MS and freeze-drying HILIC-MS/MS. Pharmaceutical sorption was examined using laboratory experiments. Derived distribution coefficients Kd varied by five orders of magnitude among the analytes and confirmed a high sorption potential for positively charged and nonpolar pharmaceuticals. The occurrence of pharmaceuticals in German rivers SPM was evaluated by the investigation of annual composite SPM samples taken at four sites at the river Rhine and one site at the river Saar between the years 2005 and 2015. It revealed the ubiquitous presence of pharmaceuticals sorbed to SPM in these rivers. In particular, positively charged analytes, even very polar and nonpolar pharmaceuticals showed appreciable concentrations. For many pharmaceuticals, a distinct correlation was observed between the annual quantities consumed in Germany and the concentrations measured in SPM. Studies of composite SPM spatial distribution permitted to get hints about specific industrial discharge by comparing the pollution pattern along the river. For the first time, these results showed the potential of SPM for the monitoring of positively charged and nonpolar pharmaceuticals in surface water. Finally, a reliable and generic multi residue method was developed to investigate 35 pharmaceuticals and 28 metabolites and TPs in fish plasma, fish liver and fish fillet. For this matrix, it was very challenging to develop an adequate clean-up allowing for the sufficient separation of the matrix disturbances from the analytes. In the final method, fish tissue extraction was performed by cell disruption followed by a non-discriminating clean-up based on silica gel solid-phase extraction(SPE) and restrictive access media (RAM) chromatography. Application of the developed method to the measurement of bream and carp tissues from German rivers revealed that even polar micropollutants such as pharmaceuticals are ubiquitously present in fish tissues. In total, 17 analytes were detected for the first time in fish tissues, including 10 metabolites/TPs. The importance of monitoring metabolites and TPs in fish tissues was confirmed with their detection at similar concentrations as their parents. Liver and fillet were shown to be appropriate for the monitoring of pharmaceuticals in fish, whereas plasma is more inconvenient due to very low concentrations and collection difficulties. Elevated concentrations of certain metabolites suggest possible formation of human metabolites in fish. Measured concentrations indicate a low bioaccumulation potential for pharmaceuticals in fish tissues.

Within the field of Business Process Management, business rules are commonly used to model company decision logic and govern allowed company behavior. An exemplary business rule in the financial sector could be for example: ”A customer with a mental condition is not creditworthy”. Business rules are usually created and maintained collaboratively and over time. In this setting, modelling errors can occur frequently. A challenging problem in this context is that of inconsistency, i.e., contradictory rules which cannot hold at the same time. For instance, regarding the exemplary rule above, an inconsistency would arise if a (second) modeller entered an additional rule: ”A customer with a mental condition is always creditworthy”, as the two rules cannot hold at the same time. In this thesis, we investigate how to handle such inconsistencies in business rule bases. In particular, we develop methods and techniques for the detection, analysis and resolution of inconsistencies in business rule bases

Railway safety is a topic which gains the public attention only if major railway accidents happen. This is because railway is considered as a safe mode of travel by the public. However, to ensure the safety of the railway system railway companies as well as universities conduct a broad spectrum of research. An overview of this research has not yet been provided in the scholarly literature. Therefore, this thesis follows two objectives. First an overview and ranking of railway safety research universities should be provided. Second, based on these universities, it should be identified which are the most relevant and influential research topics. The ranking is based on the research method “literature review” which forms the methodical basis for this thesis. To evaluate the universities based on a measurable and objective criterion, the number of citations of the researchers from each university is gathered. As a result, the University of Leuven for the civil engineering, Milan Politechnico for mechanical enginering and the University of Loughborough for electrical engineering are identified as the leading university in their field of railway safety research. The top universities for each discipline are distributed all over Europe, North America and Asia. However, a clear focus on the US and British universities is observed. For identification of the most relevant and influential topics the keywords from the publications which are considered in the ranking procedure are analyzed. Focus areas among these keywords are revealed by calculating the count of each keyword. High-speed trains as well as maintenance are recognized as the highly relevant topics in both civil and mechanical engineering. Furthermore, the topic of railway dynamics for mechanical engineering and noise and vibration for civil engineering are identified as the leading topics in the respective discipline. Achieving both research goals required exploratory approaches. Therefore, this thesis leaves open space for future research to deepen the individual topics which are approached in each section. A validation of the results through experts interviews as well as a deepening of the analysis through increasing the number of analyzed universities as well as applying statistical methods is recommended.

Engineered inorganic nanoparticles (EINPs) are produced and utilized on a large scale and will end up in surface waters. Once in surface waters, EINPs are subjected to transformations induced by environmental processes altering the particles’ fate and inherent toxicity. UV irradiation of photoactive EINPs is defined as one effect-inducing pathway, leading to the formation of reactive oxygen species (ROS), increasing EINP toxicity by exerting oxidative stress in aquatic life. Simultaneously, UV irradiation of photoactive EINP alters the toxicity of co-occurring micropollutants (e.g. pesticides) by affecting their degradation. The presence of natural organic matter (NOM) reduces the agglomeration and sedimentation of EINPs, extending the exposure of pelagic species, while delaying the exposure of benthic species living in and on the sediment, which is suggested as final sink for EINPs. However, the joint impact of NOM and UV irradiation on EINP-induced toxicity, but also EINP-induced degradation of micropollutants, and the resulting risk for aquatic biota, is poorly understood. Although potential effects of EINPs on benthic species are increasingly investigated, the importance of exposure pathways (waterborne or dietary) is unclear, along with the reciprocal pathway of EINPs, i.e. the transport back from aquatic to terrestrial ecosystems. Therefore, this thesis investigates: (i) how the presence of NOM affects the UV-induced toxicity of the model EINP titanium dioxide (nTiO2) on the pelagic organism Daphnia magna, (ii) to which extent UV irradiation of nTiO2 in the presence and absence of NOM modifies the toxicity of six selected pesticides in D. magna, (iii) potential exposure pathway dependent effects of nTiO2 and silver (nAg) EINPs on the benthic organism Gammarus fossarum, and (iv) the transport of nTiO2 and gold EINPs (nAu) via the merolimnic aquatic insect Chaetopteryx villosa back to terrestrial ecosystems. nTiO2 toxicity in D. magna increased up to 280-fold in the presence of UV light, and was mitigated by NOM up to 12-fold. Depending on the pesticide, UV irradiation of nTiO2 reduced but also enhanced pesticide toxicity, by (i) more efficient pesticide degradation, and presumably (ii) formation of toxic by-products, respectively. Likewise, NOM reduced and increased pesticide toxicity, induced by (i) protection of D. magna against locally acting ROS, and (ii) mitigation of pesticide degradation, respectively. Gammarus’ energy assimilation was significantly affected by both EINPs, however, with distinct variation in direction and pathway dependence between nTiO2 and nAg. EINP presence delayed C. villosa emergence by up to 30 days, and revealed up to 40% reduced lipid reserves, while the organisms carried substantial amounts of nAu (~1.5 ng/mg), and nTiO2 (up to 2.7 ng/mg). This thesis shows, that moving test conditions of EINPs towards a more field-relevant approach, meaningfully modifies the risk of EINPs for aquatic organisms. Thereby, more efforts need to be made to understand the relative importance of EINP exposure pathways, especially since a transferability between different types of EINPs may not be given. When considering typically applied risk assessment factors, adverse effects on aquatic systems might already be expected at currently predicted environmental EINP concentrations in the low ng-µg/L range.

The distributed setting of RDF stores in the cloud poses many challenges. One such challenge is how the data placement on the compute nodes can be optimized to improve the query performance. To address this challenge, several evaluations in the literature have investigated the effects of existing data placement strategies on the query performance. A common drawback in theses evaluations is that it is unclear whether the observed behaviors were caused by the data placement strategies (if different RDF stores were evaluated as a whole) or reflect the behavior in distributed RDF stores (if cloud processing frameworks like Hadoop MapReduce are used for the evaluation). To overcome these limitations, this thesis develops a novel benchmarking methodology for data placement strategies that uses a data-placement-strategy-independent distributed RDF store to analyze the effect of the data placement strategies on query performance. With this evaluation methodology the frequently used data placement strategies have been evaluated. This evaluation challenged the commonly held belief that data placement strategies that emphasize local computation, such as minimal edge-cut cover, lead to faster query executions. The results indicate that queries with a high workload may be executed faster on hash-based data placement strategies than on, e.g., minimal edge-cut covers. The analysis of the additional measurements indicates that vertical parallelization (i.e., a well-distributed workload) may be more important than horizontal containment (i.e., minimal data transport) for efficient query processing. Moreover, to find a data placement strategy with a high vertical parallelization, the thesis tests the hypothesis that collocating small connected triple sets on the same compute node while balancing the amount of triples stored on the different compute nodes leads to a high vertical parallelization. Specifically, the thesis proposes two such data placement strategies. The first strategy called overpartitioned minimal edge-cut cover was found in the literature and the second strategy is the newly developed molecule hash cover. The evaluation revealed a balanced query workload and a high horizontal containment, which lead to a high vertical parallelization. As a result these strategies showed a better query performance than the frequently used data placement strategies.

Water uptake, respiration and exudation are some of the biological functions fulfilled by plant roots. They drive plant growth and alter the biogeochemical parameters of soil in the vicinity of roots, the rhizosphere. As a result, soil processes such as water fluxes, carbon and nitrogen exchanges or microbial activity are enhanced in the rhizosphere in comparison to the bulk soil. In particularly, the exudation of mucilage as a gel-like substance by plant roots seems to be a strategy for plants to overcome drought stress by increasing soil water content and soil unsaturated hydraulic conductivity at negative water potentials. Although the variations of soil properties due to mucilage are increasingly understood, a comprehensive understanding of the mechanisms in the pore space leading to such variations is lacking. The aim of this work was to elucidate the gel properties of mucilage in the pore space, i.e. interparticulate mucilage, in order to link changes of the physico-chemical properties in the rhizosphere to mucilage. The fulfilment of this goal was confronted to the three following challenges: The lack of methods for in situ detection of mucilage in soil; The lack of knowledge concerning the properties of interparticulate mucilage; The unknown relationship between the composition and the properties of model substances and root mucilage produced by various species. These challenges are addressed in several chapters. In a first instance, a literature review picked information from various scientific fields about methods enabling the characterization of gels and gel phases in soil. The variation of soil properties resulting from biohydrogel swelling in soil was named the gel effect. The combined study of water entrapment of gels and gel phases in soil and soil structural properties in terms of mechanical stability or visual structures proved promising to disentangle the gel effect in soil. The acquired methodical knowledge was used in the next experiments to detect and characterize the properties of interparticulate gel. 1H NMR relaxometry allows the non-invasive measure of water mobility in porous media. A conceptual model based on the equations describing the relaxation of water protons in porous media was developed to integrate the several gel effects into the NMR parameters and quantify the influence of mucilage on proton relaxation. Rheometry was additionally used to assess mucilage viscosity and soil microstructural stability and ESEM images to visualize the network of interparticulate gel. Combination of the results enabled to identify three main interparticulate gel properties: The spider-web effect restricts the elongation of the polymer chains due to the grip of the polymer network to the surface of soil particles. The polymer network effect illustrates the organization of the polymer network in the pore space according to the environment. The microviscosity effect describes the increased viscosity of interparticulate gel in contrast to free gel. The impact of these properties on soil water mobility and microstructural stability were investigated. Consequences on soil hydraulic and soil mechanical properties found in the literature are further discussed. The influence of the chemical properties of polymers on gel formation mechanism and gel properties was also investigated. For this, model substances with various uronic acid content, degree of esterification and amount of calcium were tested and their amount of high molecular weight substances was measured. The substances investigated included pectic polysaccharides and chia seed mucilage as model polymers and wheat and maize root mucilage. Polygalacturonic acid and low-methoxy pectin proved as non-suitable model polymers for seed and root mucilage as ionic interactions with calcium control their properties. Mucilage properties rather seem to be governed by weak electrostatic interactions between the entangled polymer chains. The amount of high molecular weight material varies considerably depending on mucilage´s origin and seems to be a straight factor for mucilage’s gel effect in soil. Additionally to the chemical characterization of the high molecular weight compounds, determination of their molecular weight and of their conformation in several mucilages types is needed to draw composition-property profiles. The variations measured between the various mucilages also highlight the necessity to study how the specific properties of the various mucilages fulfill the needs of the plant from which they are exuded. Finally, the integration of molecular interactions in gel and interparticulate gel properties to explain the physical properties of the rhizosphere was discussed. This approach offers numerous perspectives to clarify for example how water content or hydraulic conductivity in the rhizosphere vary according to the properties of the exuded mucilage. The hypothesis that the gel effect is general for all soil-born exudates showing gel properties was considered. As a result, a classification of soil-born gel phases including roots, seeds, bacteria, hyphae and earthworm’s exuded gel-like material according to their common gel physico-chemical properties is recommended for future research. An outcome could be that the physico-chemical properties of such gels are linked with the extent of the gel effect, with their impact on soil properties and with the functions of the gels in soil.

Molecular dynamics (MD) as a field of molecular modelling has great potential to revolutionize our knowledge and understanding of complex macromolecular structures. Its field of application is huge, reaching from computational chemistry and biology over material sciences to computer-aided drug design. This thesis on one hand provides insights into the underlying physical concepts of molecular dynamics simulations and how they are applied in the MD algorithm, and also briefly illustrates different approaches, as for instance the molecular mechanics and molecular quantum mechanics approaches. On the other hand an own all-atom MD algorithm is implemented utilizing and simplifying a version of the molecular mechanics based AMBER force field published by \big[\cite{cornell1995second}\big]. This simulation algorithm is then used to show by the example of oxytocin how individual energy terms of a force field function. As a result it has been observed, that applying the bond stretch forces alone caused the molecule to be compacted first in certain regions and then as a whole, and that with adding more energy terms the molecule got to move with increasing flexibility.

Because silver nanoparticles (Ag NPs) are broadly applied in consumer products, their leaching will result in the continuous release of Ag NPs into the natural aquatic environment. Therefore, bacterial biofilms, as the prominent life form of microorganisms in the aquatic environment, are most likely confronted with Ag NPs as a pollutant stressor. Notwithstanding the significant ecological relevance of bacterial biofilms in aquatic systems, and though Ag NPs are expected to accumulate within these biofilms in the environment, the knowledge on the environmental and ecological impact of Ag NPs, is still lagging behind the industrial growth of nanotechnology. Consequently, aim of this thesis was to perform effect assessment of Ag NP exposure on bacterial biofilms with ambient Ag NPs concentrations and under environmentally relevant conditions. Therefore, a comprehensive set of methods was applied in this work to study if and how Ag NPs of two different sizes (30 and 70 nm) affect bacterial biofilms i.e. both monospecies biofilms and freshwater biofilms in environmentally relevant concentrations (600 - 2400 µg l-1). Within the first part of this work, a newly developed assay to test the mechanical stability of monospecies biofilms of the freshwater model bacterium Aquabacterium citratiphilum was validated. In the first study, to investigate the impact of Ag NPs on the mechanical stability of bacterial biofilms, sublethal effects on the mechanical stability of the biofilms were observed with negative implications for biostabilization. Furthermore, as it is still challenging to monitor the ecotoxicity of Ag NPs in natural freshwater environments, a mesocosm study was performed in this work to provide the possibility for the detailed investigation of effects of Ag NPs on freshwater biofilms under realistic environmental conditions. By applying several approaches to analyze biofilms as a whole in response to Ag NP treatment, insights into the resilience of bacterial freshwater biofilms were obtained. However, as revealed by t-RFLP fingerprinting combined with phylogenetic studies based on the 16S gene, a shift in the bacterial community composition, where Ag NP-sensitive bacteria were replaced by more Ag NP-tolerant species with enhanced adaptability towards Ag NP stress was determined. This shift within the bacterial community may be associated with potential detrimental effects on the functioning of these biofilms with respect to nutrient loads, transformation and/or degradation of pollutants, and biostabilization. Overall, bringing together the key findings of this thesis, 4 general effect mechanisms of Ag NP treatment have been identified, which can be extrapolated to natural freshwater biofilms i.e. (i) the identification of Comamonadaceae as Ag NP-tolerant, (ii) a particular resilient behaviour of the biofilms, (iii) the two applied size fractions of Ag NPs exhibited similar effects independent of their sizes and their synthesis method, and (iv) bacterial biofilms show a high uptake capacity for Ag NPs, which indicates cumulative enrichment.

Bio-medical data comes in various shapes and with different representations. Domain experts use such data for analysis or diagnosis, during research or clinical applications. As the opportunities to obtain or to simulate bio-medical data become more complex and productive, the experts face the problem of data overflow. Providing a reduced, uncluttered representation of data, that maintains the data’s features of interest falls into the area of Data Abstraction. Via abstraction, undesired features are filtered out to give space - concerning the cognitive and visual load of the viewer - to more interesting features, which are therefore accentuated. To address this challenge, the dissertation at hand will investigate methods that deal with Data Abstraction in the fields of liver vasculature, molecular and cardiac visualization. Advanced visualization techniques will be applied for this purpose. This usually requires some pre-processing of the data, which will also be covered by this work. Data Abstraction itself can be implemented in various ways. The morphology of a surface may be maintained, while abstracting its visual cues. Alternatively, the morphology may be changed to a more comprehensive and tangible representation. Further, spatial or temporal dimensions of a complex data set may be projected to a lower space in order to facilitate processing of the data. This thesis will tackle these challenges and therefore provide an overview of Data Abstraction in the bio-medical field, and associated challenges, opportunities and solutions.

Microbial pollution of surface waters poses substantial risks for public health, amongst others during recreational use. Microbial pollution was studied at selected sampling sites in rivers Rhine, Moselle and Lahn (Germany) on the basis of commonly used fecal indicator organisms (FIO) indicating bacterial (Escherichia coli, intestinal enterococci) and viral (somatic coliphages) fecal contamination. In addition, blaCTX-Mantibiotic resistance genes (ARG) were quantified at twosites in river Lahn and were used as markers for tracking the spread of antibiotic resistance in the aquatic environment. The impact of changes in climate-related parameters on FIO was examined by studying monitoring results of contrasting flow conditions at rivers Rhine and Moselle. Analyses at all studied river sites clearly indicate that high discharge and precipitation enhance the influx of FIO, ARG and thus potentially (antibiotic resistant) pathogens into rivers. In contrast, a decrease in hygienic microbial pollution was observed under high solar irradiation and increasing water temperatures. Based on identified contributing key factors, multiple linear regression (MLR) models for five sites at a stretch of river Lahn were established that allow a timely assessment of fecal indicator abundances. An interaction between abiotic and biotic factors (i.e. enhanced grazing pressure) considerably contributed to the formation of seasonal patterns among FIO abundances. This was enhanced during extraordinary low flow conditions in rivers with pronounced trophic interactions, clearly hampering a transfer of model approaches between rivers of different biological and hydrological characteristics. Bacterial indicatorswere stronger influenced by grazing pressure than phages. Hence, bacterial indicators alone do not sufficiently describe viral pollution in rivers. BlaCTX-Mgenes were omnipresent in Lahn River water and corresponded to distribution patterns of FIO, indicating fecal sources. Agriculture and waste watertreatment plant effluents contributed to ARG loads and participants in non-bathing water sports were found to be at risk of ingesting antibiotic resistant bacteria (ARB) including ARG, bearing the risk of infection or colonization. Results of the present study highlight the need to be aware of such risks not only in designated bathing waters. ARG abundance at both riverine sampling sites could largely be explained by E. coliabundance and may thus also be incorporated into multiple regression models using E. colispecific environmental predictors. It can be expected that the frequency of short-term microbial pollution events will increase over the next decades due to climate change. Several challenges were identified with regard to the implementation of early warning systems to protect the public from exposure to pathogens in rivers. Most importantly, the concept of the Bathing Water Directive (Directive 2006/7/EC) itself as well as the lack of harmonization in the regulatory framework at European Union (EU) level are major drawbacks and require future adjustments to reliably manage health risks related to microbial water pollution in waters used in multifunctional ways.