TY - JOUR A1 - Rupp, Matthias A1 - Rieke, Christian A1 - Handschuh, Nils A1 - Kuperjans, Isabel T1 - Economic and ecological optimization of electric bus charging considering variable electricity prices and CO₂eq intensities JF - Transportation Research Part D: Transport and Environment N2 - In many cities, diesel buses are being replaced by electric buses with the aim of reducing local emissions and thus improving air quality. The protection of the environment and the health of the population is the highest priority of our society. For the transport companies that operate these buses, not only ecological issues but also economic issues are of great importance. Due to the high purchase costs of electric buses compared to conventional buses, operators are forced to use electric vehicles in a targeted manner in order to ensure amortization over the service life of the vehicles. A compromise between ecology and economy must be found in order to both protect the environment and ensure economical operation of the buses. In this study, we present a new methodology for optimizing the vehicles’ charging time as a function of the parameters CO₂eq emissions and electricity costs. Based on recorded driving profiles in daily bus operation, the energy demands of conventional and electric buses are calculated for the passenger transportation in the city of Aachen in 2017. Different charging scenarios are defined to analyze the influence of the temporal variability of CO₂eq intensity and electricity price on the environmental impact and economy of the bus. For every individual day of a year, charging periods with the lowest and highest costs and emissions are identified and recommendations for daily bus operation are made. To enable both the ecological and economical operation of the bus, the parameters of electricity price and CO₂ are weighted differently, and several charging periods are proposed, taking into account the priorities previously set. A sensitivity analysis is carried out to evaluate the influence of selected parameters and to derive recommendations for improving the ecological and economic balance of the battery-powered electric vehicle. In all scenarios, the optimization of the charging period results in energy cost savings of a maximum of 13.6% compared to charging at a fixed electricity price. The savings potential of CO₂eq emissions is similar, at 14.9%. From an economic point of view, charging between 2 a.m. and 4 a.m. results in the lowest energy costs on average. The CO₂eq intensity is also low in this period, but midday charging leads to the largest savings in CO₂eq emissions. From a life cycle perspective, the electric bus is not economically competitive with the conventional bus. However, from an ecological point of view, the electric bus saves on average 37.5% CO₂eq emissions over its service life compared to the diesel bus. The reduction potential is maximized if the electric vehicle exclusively consumes electricity from solar and wind power. Y1 - 2020 U6 - https://doi.org/10.1016/j.trd.2020.102293 SN - 1361-9209 VL - 81 IS - Article 102293 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Capitain, Charlotte A1 - Ross-Jones, Jesse A1 - Möhring, Sophie A1 - Tippkötter, Nils T1 - Differential scanning calorimetry for quantification of polymer biodegradability in compost JF - International Biodeterioration & Biodegradation N2 - The objective of this study is the establishment of a differential scanning calorimetry (DSC) based method for online analysis of the biodegradation of polymers in complex environments. Structural changes during biodegradation, such as an increase in brittleness or crystallinity, can be detected by carefully observing characteristic changes in DSC profiles. Until now, DSC profiles have not been used to draw quantitative conclusions about biodegradation. A new method is presented for quantifying the biodegradation using DSC data, whereby the results were validated using two reference methods. The proposed method is applied to evaluate the biodegradation of three polymeric biomaterials: polyhydroxybutyrate (PHB), cellulose acetate (CA) and Organosolv lignin. The method is suitable for the precise quantification of the biodegradability of PHB. For CA and lignin, conclusions regarding their biodegradation can be drawn with lower resolutions. The proposed method is also able to quantify the biodegradation of blends or composite materials, which differentiates it from commonly used degradation detection methods. Y1 - 2020 U6 - https://doi.org/10.1016/j.ibiod.2020.104914 SN - 0964-8305 VL - 149 SP - In Press, Article number 104914 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Grajewski, Matthias A1 - Köster, Michael A1 - Turek, Stefam T1 - Numerical analysis and implementational aspects of a new multilevel grid deformation method JF - Applied Numerical Mathematics N2 - Recently, we introduced and mathematically analysed a new method for grid deformation (Grajewski et al., 2009) [15] we call basic deformation method (BDM) here. It generalises the method proposed by Liao et al. (Bochev et al., 1996; Cai et al., 2004; Liao and Anderson, 1992) [4], [6], [20]. In this article, we employ the BDM as core of a new multilevel deformation method (MDM) which leads to vast improvements regarding robustness, accuracy and speed. We achieve this by splitting up the deformation process in a sequence of easier subproblems and by exploiting grid hierarchy. Being of optimal asymptotic complexity, we experience speed-ups up to a factor of 15 in our test cases compared to the BDM. This gives our MDM the potential for tackling large grids and time-dependent problems, where possibly the grid must be dynamically deformed once per time step according to the user's needs. Moreover, we elaborate on implementational aspects, in particular efficient grid searching, which is a key ingredient of the BDM. Y1 - 2010 U6 - https://doi.org/10.1016/j.apnum.2010.03.017 SN - 0168-9274 VL - 60 IS - 8 SP - 767 EP - 781 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Grajewski, Matthias A1 - Hron, Jaroslav A1 - Turek, Stefan T1 - Dual weighted a posteriori error estimation for a new nonconforming linear finite element on quadrilaterals JF - Applied Numerical Mathematics N2 - After a short introduction of a new nonconforming linear finite element on quadrilaterals recently developed by Park, we derive a dual weighted residual-based a posteriori error estimator (in the sense of Becker and Rannacher) for this finite element. By computing a corresponding dual solution we estimate the error with respect to a given target error functional. The reliability and efficiency of this estimator is analyzed in several numerical experiments. Y1 - 2005 U6 - https://doi.org/10.1016/j.apnum.2004.09.016 SN - 0168-9274 VL - 54 IS - 3-4 SP - 504 EP - 518 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Knox, Ronald A1 - Bruggemann, Andrea A1 - Gossmann, Matthias A1 - Thomas, Ulrich A1 - Horváth, András A1 - Dragicevic, Elena A1 - Stoelzle-Feix, Sonja A1 - Fertig, Niels A1 - Jung, Alexander A1 - Raman, Aravind Hariharan A1 - Staat, Manfred A1 - Linder, Peter T1 - Combining physiological relevance and throughput for in vitro cardiac contractility measurement JF - Biophysical Journal N2 - Despite increasing acceptance of human induced pluripotent stem cell-derived cardiomyocytes (hiPSC-CMs) in safety pharmacology, controversy remains about the physiological relevance of existing in vitro models for their mechanical testing. We hypothesize that existing signs of immaturity of the cell models result from an improper mechanical environment. We cultured hiPSC-CMs in a 96-well format on hyperelastic silicone membranes imitating their native mechanical environment, resulting in physiological responses to compound stimuli.We validated cell responses on the FLEXcyte 96, with a set of reference compounds covering a broad range of cellular targets, including ion channel modulators, adrenergic receptor modulators and kinase inhibitors. Acute (10 - 30 min) and chronic (up to 7 days) effects were investigated. Furthermore, the measurements were complemented with electromechanical models based on electrophysiological recordings of the used cell types.hiPSC-CMs were cultured on freely-swinging, ultra-thin and hyperelastic silicone membranes. The weight of the cell culture medium deflects the membranes downwards. Rhythmic contraction of the hiPSC-CMs resulted in dynamic deflection changes which were quantified by capacitive distance sensing. The cells were cultured for 7 days prior to compound addition. Acute measurements were conducted 10-30 minutes after compound addition in standard culture medium. For chronic treatment, compound-containing medium was replaced daily for up to 7 days. Electrophysiological properties of the employed cell types were recorded by automated patch-clamp (Patchliner) and the results were integrated into the electromechanical model of the system.Calcium channel agonist S Bay K8644 and beta-adrenergic stimulator isoproterenol induced significant positive inotropic responses without additional external stimulation. Kinase inhibitors displayed cardiotoxic effects on a functional level at low concentrations. The system-integrated analysis detected alterations in beating shape as well as frequency and arrhythmic events and we provide a quantitative measure of these. Y1 - 2020 U6 - https://doi.org/10.1016/j.bpj.2019.11.3104 SN - 0006-3495 N1 - Raman, Arayind Hariharan im Artikel unter dem Namen: Raman, Alexander H. VL - 118 IS - Issue 3, Supplement 1 SP - 570a PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Vögele, Stefan A1 - Grajewski, Matthias A1 - Govorukha, Kristina A1 - Rübbelke, Dirk T1 - Challenges for the European steel industry: Analysis, possible consequences and impacts on sustainable development JF - Applied Energy N2 - The steel industry in the European Union (EU), important for the economy as a whole, faces various challenges. These are inter alia volatile prices for relevant input factors, uncertainties concerning the regulation of CO₂-emissions and market shocks caused by the recently introduced additional import duties in the US, which is an important sales market. We examine primary and secondary effects of these challenges on the steel industry in the EU and their impacts on European and global level. Developing and using a suitable meta-model, we analyze the competitiveness of key steel producing countries with respect to floor prices depending on selected cost factors and draw conclusions on the impacts in the trade of steel on emissions, energy demand, on the involvement of developing countries in the value chain as well on the need for innovations to avoid relocations of production. Hence, our study contributes to the assessment of sustainable industrial development, which is aimed by the Sustainability Development Goal “Build resilient infrastructure, promote inclusive and sustainable industrialization and foster innovation countries”. By applying information on country-specific Human Development Indexes (reflecting aspects of life expectancy, education, and per capita income), we show that relocating energy-intensive industries from the EU may not only increase global energy demand and CO₂-emissions, but may also be to the disadvantage of developing countries. Y1 - 2020 U6 - https://doi.org/10.1016/j.apenergy.2020.114633 SN - 0306-2619 VL - 264 IS - Article number: 114633 PB - Elsevier CY - Amsterdam ER - TY - CHAP A1 - Paulsen, Svea A1 - Hoffstadt, Kevin A1 - Krafft, Simone A1 - Leite, A. A1 - Zang, J. A1 - Fonseca-Zang, W. A1 - Kuperjans, Isabel T1 - Continuous biogas production from sugarcane as sole substrate T2 - Energy Reports N2 - A German–Brazilian research project investigates sugarcane as an energy plant in anaerobic digestion for biogas production. The aim of the project is a continuous, efficient, and stable biogas process with sugarcane as the substrate. Tests are carried out in a fermenter with a volume of 10 l. In order to optimize the space–time load to achieve a stable process, a continuous process in laboratory scale has been devised. The daily feed in quantity and the harvest time of the substrate sugarcane has been varied. Analyses of the digester content were conducted twice per week to monitor the process: The ratio of inorganic carbon content to volatile organic acid content (VFA/TAC), the concentration of short-chain fatty acids, the organic dry matter, the pH value, and the total nitrogen, phosphate, and ammonium concentrations were monitored. In addition, the gas quality (the percentages of CO₂, CH₄, and H₂) and the quantity of the produced gas were analyzed. The investigations have exhibited feasible and economical production of biogas in a continuous process with energy cane as substrate. With a daily feeding rate of 1.68gᵥₛ/l*d the average specific gas formation rate was 0.5 m3/kgᵥₛ. The long-term study demonstrates a surprisingly fast metabolism of short-chain fatty acids. This indicates a stable and less susceptible process compared to other substrates. Y1 - 2020 U6 - https://doi.org/10.1016/j.egyr.2019.08.035 N1 - 6th International Conference on Energy and Environment Research, ICEER 2019, 22–25 July, University of Aveiro, Portugal VL - 6 IS - Supplement 1 SP - 153 EP - 158 PB - Elsevier ER - TY - CHAP A1 - Ulmer, Jessica A1 - Braun, Sebastian A1 - Cheng, Chi-Tsun A1 - Dowey, Steve A1 - Wollert, Jörg T1 - Adapting augmented reality systems to the users’ needs using gamification and error solving methods T2 - Procedia CIRP - 54th CIRP CMS 2021 - Towards Digitalized Manufacturing 4.0 N2 - Animations of virtual items in AR support systems are typically predefined and lack interactions with dynamic physical environments. AR applications rarely consider users’ preferences and do not provide customized spontaneous support under unknown situations. This research focuses on developing adaptive, error-tolerant AR systems based on directed acyclic graphs and error resolving strategies. Using this approach, users will have more freedom of choice during AR supported work, which leads to more efficient workflows. Error correction methods based on CAD models and predefined process data create individual support possibilities. The framework is implemented in the Industry 4.0 model factory at FH Aachen. KW - Augmented Reality KW - Adaptive Systems KW - Gamification KW - Error Recovery Y1 - 2021 U6 - https://doi.org/10.1016/j.procir.2021.11.024 SN - 2212-8271 N1 - CIRP CMS 2021 - 54th CIRP Conference on Manufacturing Systems, September 22-24, 2021, online VL - 104 SP - 140 EP - 145 PB - Elsevier CY - Amsterdam ER - TY - CHAP A1 - Weiss, Christian A1 - Heslenfeld, Jonas A1 - Saewe, Jasmin Kathrin A1 - Bremen, Sebastian A1 - Häfner, Constantin Leon T1 - Investigation on the influence of powder humidity in Laser Powder Bed Fusion (LPBF) T2 - Procedia CIRP 12th CIRP Conference on Photonic Technologies [LANE 2022] N2 - In the Laser Powder Bed Fusion (LPBF) process, parts are built out of metal powder material by exposure of a laser beam. During handling operations of the powder material, several influencing factors can affect the properties of the powder material and therefore directly influence the processability during manufacturing. Contamination by moisture due to handling operations is one of the most critical aspects of powder quality. In order to investigate the influences of powder humidity on LPBF processing, four materials (AlSi10Mg, Ti6Al4V, 316L and IN718) are chosen for this study. The powder material is artificially humidified, subsequently characterized, manufactured into cubic samples in a miniaturized process chamber and analyzed for their relative density. The results indicate that the processability and reproducibility of parts made of AlSi10Mg and Ti6Al4V are susceptible to humidity, while IN718 and 316L are barely influenced. KW - LPBF KW - Additive Manufacturing KW - Powder Material KW - Humidity Y1 - 2022 U6 - https://doi.org/10.1016/j.procir.2022.08.102 SN - 2212-8271 N1 - 12th CIRP Conference on Photonic Technologies [LANE 2022], 04. September 2022 bis 08. September 2022, Fürth VL - 111 SP - 115 EP - 120 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Monakhova, Yulia A1 - Diehl, Bernd W.K. T1 - Nuclear magnetic resonance spectroscopy as an elegant tool for a complete quality control of crude heparin material JF - Journal of Pharmaceutical and Biomedical Analysis N2 - Nuclear magnetic resonance (NMR) spectrometric methods for the quantitative analysis of pure heparin in crude heparin is proposed. For quantification, a two-step routine was developed using a USP heparin reference sample for calibration and benzoic acid as an internal standard. The method was successfully validated for its accuracy, reproducibility, and precision. The methodology was used to analyze 20 authentic porcine heparinoid samples having heparin content between 4.25 w/w % and 64.4 w/w %. The characterization of crude heparin products was further extended to a simultaneous analysis of these common ions: sodium, calcium, acetate and chloride. A significant, linear dependence was found between anticoagulant activity and assayed heparin content for thirteen heparinoids samples, for which reference data were available. A Diffused-ordered NMR experiment (DOSY) can be used for qualitative analysis of specific glycosaminoglycans (GAGs) in heparinoid matrices and, potentially, for quantitative prediction of molecular weight of GAGs. NMR spectrometry therefore represents a unique analytical method suitable for the simultaneous quantitative control of organic and inorganic composition of crude heparin samples (especially heparin content) as well as an estimation of other physical and quality parameters (molecular weight, animal origin and activity). KW - NMR spectroscopy KW - Heparin KW - Crude heparin KW - USP KW - Ions Y1 - 2022 U6 - https://doi.org/10.1016/j.jpba.2022.114915 SN - 0731-7085 VL - 219 IS - Article number: 114915 PB - Elsevier CY - New York, NY ER - TY - JOUR A1 - Topçu, Murat A1 - Madabhushi, Gopal S.P. A1 - Staat, Manfred T1 - A generalized shear-lag theory for elastic stress transfer between matrix and fibres having a variable radius JF - International Journal of Solids and Structures N2 - A generalized shear-lag theory for fibres with variable radius is developed to analyse elastic fibre/matrix stress transfer. The theory accounts for the reinforcement of biological composites, such as soft tissue and bone tissue, as well as for the reinforcement of technical composite materials, such as fibre-reinforced polymers (FRP). The original shear-lag theory proposed by Cox in 1952 is generalized for fibres with variable radius and with symmetric and asymmetric ends. Analytical solutions are derived for the distribution of axial and interfacial shear stress in cylindrical and elliptical fibres, as well as conical and paraboloidal fibres with asymmetric ends. Additionally, the distribution of axial and interfacial shear stress for conical and paraboloidal fibres with symmetric ends are numerically predicted. The results are compared with solutions from axisymmetric finite element models. A parameter study is performed, to investigate the suitability of alternative fibre geometries for use in FRP. KW - Natural fibres KW - Polymer-matrix composites KW - Biocomposites KW - Stress concentrations KW - Finite element analysis Y1 - 2022 U6 - https://doi.org/10.1016/j.ijsolstr.2022.111464 SN - 0020-7683 VL - 239–240 IS - Art. No. 111464 PB - Elsevier CY - New York, NY ER - TY - JOUR A1 - Defosse, Jerome A1 - Kleinschmidt, Joris A1 - Schmutz, Axel A1 - Loop, Torsten A1 - Staat, Manfred A1 - Gatzweiler, Karl-Heinz A1 - Wappler, Frank A1 - Schieren, Mark T1 - Dental strain on maxillary incisors during tracheal intubation with double-lumen tubes and different laryngoscopy techniques - a blinded manikin study JF - Journal of Cardiothoracic and Vascular Anesthesia KW - anaesthetic complications KW - dental trauma KW - difficult airway KW - double-lumen tube intubation KW - videolaryngoscopy Y1 - 2022 U6 - https://doi.org/10.1053/j.jvca.2022.02.017 SN - 1053-0770 VL - 36 IS - 8, Part B SP - 3021 EP - 3027 PB - Elsevier CY - New York, NY ER - TY - CHAP A1 - Hoffschmidt, Bernhard A1 - Alexopoulos, Spiros A1 - Rau, Christoph A1 - Sattler, Johannes, Christoph A1 - Anthrakidis, Anette A1 - Teixeira Boura, Cristiano José A1 - O’Connor, B. A1 - Chico Caminos, R.A. A1 - Rendón, C. A1 - Hilger, P. T1 - Concentrating solar power T2 - Comprehensive Renewable Energy (Second Edition) / Volume 3: Solar Thermal Systems: Components and Applications N2 - The focus of this chapter is the production of power and the use of the heat produced from concentrated solar thermal power (CSP) systems. The chapter starts with the general theoretical principles of concentrating systems including the description of the concentration ratio, the energy and mass balance. The power conversion systems is the main part where solar-only operation and the increase in operational hours. Solar-only operation include the use of steam turbines, gas turbines, organic Rankine cycles and solar dishes. The operational hours can be increased with hybridization and with storage. Another important topic is the cogeneration where solar cooling, desalination and of heat usage is described. Many examples of commercial CSP power plants as well as research facilities from the past as well as current installed and in operation are described in detail. The chapter closes with economic and environmental aspects and with the future potential of the development of CSP around the world. KW - Central receiver power plant KW - Concentrated systems KW - Gas turbine KW - Hybridization KW - Power conversion systems Y1 - 2022 SN - 978-0-12-819734-9 SP - 670 EP - 724 PB - Elsevier CY - Amsterdam ER - TY - CHAP A1 - Hoffschmidt, Bernhard A1 - Alexopoulos, Spiros A1 - Göttsche, Joachim A1 - Sauerborn, Markus A1 - Kaufhold, O. T1 - High Concentration Solar Collectors T2 - Comprehensive Renewable Energy (Second Edition) / Volume 3: Solar Thermal Systems: Components and Applications N2 - Solar thermal concentrated power is an emerging technology that provides clean electricity for the growing energy market. To the solar thermal concentrated power plant systems belong the parabolic trough, the Fresnel collector, the solar dish, and the central receiver system. For high-concentration solar collector systems, optical and thermal analysis is essential. There exist a number of measurement techniques and systems for the optical and thermal characterization of the efficiency of solar thermal concentrated systems. For each system, structure, components, and specific characteristics types are described. The chapter presents additionally an outline for the calculation of system performance and operation and maintenance topics. One main focus is set to the models of components and their construction details as well as different types on the market. In the later part of this article, different criteria for the choice of technology are analyzed in detail. KW - Central receiver system KW - Concentrated solar collector KW - Solar dish KW - Solar concentration Y1 - 2022 SN - 978-0-12-819734-9 U6 - https://doi.org/10.1016/B978-0-12-819727-1.00058-3 SP - 198 EP - 245 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Kotliar, Konstantin A1 - Ortner, Marion A1 - Conradi, Anna A1 - Hacker, Patricia A1 - Hauser, Christine A1 - Günthner, Roman A1 - Moser, Michaela A1 - Muggenthaler, Claudia A1 - Diehl-Schmid, Janine A1 - Priller, Josef A1 - Schmaderer, Christoph A1 - Grimmer, Timo T1 - Altered retinal cerebral vessel oscillation frequencies in Alzheimer's disease compatible with impaired amyloid clearance JF - Neurobiology of Aging N2 - Retinal vessels are similar to cerebral vessels in their structure and function. Moderately low oscillation frequencies of around 0.1 Hz have been reported as the driving force for paravascular drainage in gray matter in mice and are known as the frequencies of lymphatic vessels in humans. We aimed to elucidate whether retinal vessel oscillations are altered in Alzheimer's disease (AD) at the stage of dementia or mild cognitive impairment (MCI). Seventeen patients with mild-to-moderate dementia due to AD (ADD); 23 patients with MCI due to AD, and 18 cognitively healthy controls (HC) were examined using Dynamic Retinal Vessel Analyzer. Oscillatory temporal changes of retinal vessel diameters were evaluated using mathematical signal analysis. Especially at moderately low frequencies around 0.1 Hz, arterial oscillations in ADD and MCI significantly prevailed over HC oscillations and correlated with disease severity. The pronounced retinal arterial vasomotion at moderately low frequencies in the ADD and MCI groups would be compatible with the view of a compensatory upregulation of paravascular drainage in AD and strengthen the amyloid clearance hypothesis. KW - Alzheimer's disease KW - Retinal vessel analysis KW - Vasomotions KW - Pulsations KW - Mild cognitive impairment Y1 - 2022 U6 - https://doi.org/10.1016/j.neurobiolaging.2022.08.012 SN - 0197-4580 VL - 120 SP - 117 EP - 127 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Maurischat, Andreas T1 - Algebraic independence of the Carlitz period and its hyperderivatives JF - Journal of Number Theory KW - Drinfeld modules KW - Periods KW - t-modules KW - Transcendence KW - Higher derivations Y1 - 2022 U6 - https://doi.org/10.1016/j.jnt.2022.01.006 SN - 0022-314X VL - 240 SP - 145 EP - 162 PB - Elsevier CY - Orlando, Fla. ER - TY - JOUR A1 - Pourshahidi, Ali Mohammad A1 - Engelmann, Ulrich M. A1 - Offenhäusser, Andreas A1 - Krause, Hans-Joachim T1 - Resolving ambiguities in core size determination of magnetic nanoparticles from magnetic frequency mixing data JF - Journal of Magnetism and Magnetic Materials N2 - Frequency mixing magnetic detection (FMMD) has been widely utilized as a measurement technique in magnetic immunoassays. It can also be used for the characterization and distinction (also known as “colourization”) of different types of magnetic nanoparticles (MNPs) based on their core sizes. In a previous work, it was shown that the large particles contribute most of the FMMD signal. This leads to ambiguities in core size determination from fitting since the contribution of the small-sized particles is almost undetectable among the strong responses from the large ones. In this work, we report on how this ambiguity can be overcome by modelling the signal intensity using the Langevin model in thermodynamic equilibrium including a lognormal core size distribution fL(dc,d0,σ) fitted to experimentally measured FMMD data of immobilized MNPs. For each given median diameter d0, an ambiguous amount of best-fitting pairs of parameters distribution width σ and number of particles Np with R2 > 0.99 are extracted. By determining the samples’ total iron mass, mFe, with inductively coupled plasma optical emission spectrometry (ICP-OES), we are then able to identify the one specific best-fitting pair (σ, Np) one uniquely. With this additional externally measured parameter, we resolved the ambiguity in core size distribution and determined the parameters (d0, σ, Np) directly from FMMD measurements, allowing precise MNPs sample characterization. Y1 - 2022 U6 - https://doi.org/10.1016/j.jmmm.2022.169969 SN - 0304-8853 VL - 563 IS - In progress, Art. No. 169969 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Engelmann, Ulrich M. A1 - Pourshahidi, Mohammad Ali A1 - Shalaby, Ahmed A1 - Krause, Hans-Joachim T1 - Probing particle size dependency of frequency mixing magnetic detection with dynamic relaxation simulation JF - Journal of Magnetism and Magnetic Materials N2 - Biomedical applications of magnetic nanoparticles (MNP) fundamentally rely on the particles’ magnetic relaxation as a response to an alternating magnetic field. The magnetic relaxation complexly depends on the interplay of MNP magnetic and physical properties with the applied field parameters. It is commonly accepted that particle core size is a major contributor to signal generation in all the above applications, however, most MNP samples comprise broad distribution spanning nm and more. Therefore, precise knowledge of the exact contribution of individual core sizes to signal generation is desired for optimal MNP design generally for each application. Specifically, we present a magnetic relaxation simulation-driven analysis of experimental frequency mixing magnetic detection (FMMD) for biosensing to quantify the contributions of individual core size fractions towards signal generation. Applying our method to two different experimental MNP systems, we found the most dominant contributions from approx. 20 nm sized particles in the two independent MNP systems. Additional comparison between freely suspended and immobilized MNP also reveals insight in the MNP microstructure, allowing to use FMMD for MNP characterization, as well as to further fine-tune its applicability in biosensing. Y1 - 2022 U6 - https://doi.org/10.1016/j.jmmm.2022.169965 SN - 0304-8853 VL - 563 IS - In progress, Art. No. 169965 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Monakhova, Yulia A1 - Diehl, Bernd W.K. T1 - Multinuclear NMR screening of pharmaceuticals using standardization by 2H integral of a deuterated solvent JF - Journal of Pharmaceutical and Biomedical Analysis N2 - NMR standardization approach that uses the 2H integral of deuterated solvent for quantitative multinuclear analysis of pharmaceuticals is described. As a proof of principle, the existing NMR procedure for the analysis of heparin products according to US Pharmacopeia monograph is extended to the determination of Na+ and Cl- content in this matrix. Quantification is performed based on the ratio of a 23Na (35Cl) NMR integral and 2H NMR signal of deuterated solvent, D2O, acquired using the specific spectrometer hardware. As an alternative, the possibility of 133Cs standardization using the addition of Cs2CO3 stock solution is shown. Validation characteristics (linearity, repeatability, sensitivity) are evaluated. A holistic NMR profiling of heparin products can now also be used for the quantitative determination of inorganic compounds in a single analytical run using a single sample. In general, the new standardization methodology provides an appealing alternative for the NMR screening of inorganic and organic components in pharmaceutical products. KW - NMR spectroscopy KW - Inorganic ions KW - Heparin KW - Standardization Y1 - 2022 SN - 0731-7085 U6 - https://doi.org/10.1016/j.jpba.2021.114530 VL - 209 IS - Article number: 114530 PB - Elsevier ER - TY - JOUR A1 - Burger, René A1 - Lindner, Simon A1 - Rumpf, Jessica A1 - Do, Xuan Tung A1 - Diehl, Bernd W.K. A1 - Rehahn, Matthias A1 - Monakhova, Yulia A1 - Schulze, Margit T1 - Benchtop versus high field NMR: Comparable performance found for the molecular weight determination of lignin JF - Journal of Pharmaceutical and Biomedical Analysis N2 - Lignin is a promising renewable biopolymer being investigated worldwide as an environmentally benign substitute of fossil-based aromatic compounds, e.g. for the use as an excipient with antioxidant and antimicrobial properties in drug delivery or even as active compound. For its successful implementation into process streams, a quick, easy, and reliable method is needed for its molecular weight determination. Here we present a method using 1H spectra of benchtop as well as conventional NMR systems in combination with multivariate data analysis, to determine lignin’s molecular weight (Mw and Mn) and polydispersity index (PDI). A set of 36 organosolv lignin samples (from Miscanthus x giganteus, Paulownia tomentosa and Silphium perfoliatum) was used for the calibration and cross validation, and 17 samples were used as external validation set. Validation errors between 5.6% and 12.9% were achieved for all parameters on all NMR devices (43, 60, 500 and 600 MHz). Surprisingly, no significant difference in the performance of the benchtop and high-field devices was found. This facilitates the application of this method for determining lignin’s molecular weight in an industrial environment because of the low maintenance expenditure, small footprint, ruggedness, and low cost of permanent magnet benchtop NMR systems. KW - NMR KW - PLS-regression KW - Molecular weight determination KW - Chemometrics KW - Biomass Y1 - 2022 SN - 0731-7085 U6 - https://doi.org/10.1016/j.jpba.2022.114649 VL - 212 IS - Article number: 114649 PB - Elsevier CY - New York, NY ER -