TY - JOUR A1 - Poghossian, Arshak A1 - Karschuck, Tobias A1 - Wagner, Patrick A1 - Schöning, Michael Josef T1 - Field-Effect Capacitors Decorated with Ligand-Stabilized Gold Nanoparticles: Modeling and Experiments JF - Biosensors N2 - Nanoparticles are recognized as highly attractive tunable materials for designing field-effect biosensors with enhanced performance. In this work, we present a theoretical model for electrolyte-insulator-semiconductor capacitors (EISCAP) decorated with ligand-stabilized charged gold nanoparticles. The charged AuNPs are taken into account as additional, nanometer-sized local gates. The capacitance-voltage (C–V) curves and constant-capacitance (ConCap) signals of the AuNP-decorated EISCAPs have been simulated. The impact of the AuNP coverage on the shift of the C–V curves and the ConCap signals was also studied experimentally on Al–p-Si–SiO₂ EISCAPs decorated with positively charged aminooctanethiol-capped AuNPs. In addition, the surface of the EISCAPs, modified with AuNPs, was characterized by scanning electron microscopy for different immobilization times of the nanoparticles. KW - aminooctanethiol KW - nanoparticle coverage KW - capacitive model KW - gold nanoparticles KW - field-effect sensor KW - electrolyte-insulator-semiconductor capacitors Y1 - 2022 U6 - https://doi.org/10.3390/bios12050334 SN - 2079-6374 N1 - This article belongs to the Special Issue "Biosensors in Nanotechnology" VL - 12 IS - 5 PB - MDPI CY - Basel ER - TY - JOUR A1 - Schulte-Tigges, Joschua A1 - Förster, Marco A1 - Nikolovski, Gjorgji A1 - Reke, Michael A1 - Ferrein, Alexander A1 - Kaszner, Daniel A1 - Matheis, Dominik A1 - Walter, Thomas T1 - Benchmarking of various LiDAR sensors for use in self-driving vehicles in real-world environments JF - Sensors N2 - Abstract In this paper, we report on our benchmark results of the LiDAR sensors Livox Horizon, Robosense M1, Blickfeld Cube, Blickfeld Cube Range, Velodyne Velarray H800, and Innoviz Pro. The idea was to test the sensors in different typical scenarios that were defined with real-world use cases in mind, in order to find a sensor that meet the requirements of self-driving vehicles. For this, we defined static and dynamic benchmark scenarios. In the static scenarios, both LiDAR and the detection target do not move during the measurement. In dynamic scenarios, the LiDAR sensor was mounted on the vehicle which was driving toward the detection target. We tested all mentioned LiDAR sensors in both scenarios, show the results regarding the detection accuracy of the targets, and discuss their usefulness for deployment in self-driving cars. KW - Lidar KW - Benchmark KW - Self-driving Y1 - 2022 U6 - https://doi.org/10.3390/s22197146 SN - 1424-8220 N1 - This article belongs to the Special Issue "Sensor Fusion for Vehicles Navigation and Robotic Systems" VL - 22 IS - 19 PB - MDPI CY - Basel ER - TY - GEN A1 - Rothkranz, Berit A1 - Krafft, Simone A1 - Tippkötter, Nils T1 - Media optimization for sustainable fuel production: How to produce biohydrogen from renewable resources with Thermotoga neapolitana T2 - Chemie Ingenieur Technik N2 - Hydrogen is playing an increasingly important role in research and politics as an energy carrier of the future. Since hydrogen has commonly been produced from methane by steam reforming, the need for climate-friendly, alternative production routes is emerging. In addition to electrolysis, fermentative routes for the production of so-called biohydrogen are "green" alternatives. The application of microorganisms offers the advantage of sustainable production from renewable resources using easily manageable technologies. In this project, the hyperthermophilic, anaerobic microorganism Thermotoga neapolitana is used for the productio nof biohydrogen from renewable resources. The enzymatically hydrolyzed resources were used in fermentation leading to yield coefficients of 1.8 mole H₂ per mole glucose when using hydrolyzed straw and ryegrass supplemented with medium, respectively. These results are similar to the hydrogen yields when using Thermotoga basal medium with glucose (TBGY) as control group. In order to minimize the supplementation of the hydrolysate and thus increase the economic efficiency of the process, the essential media components were identified. The experiments revealed NaCl, KCl, and glucose as essential components for cell growth as well as biohydrogen production. When excluding NaCl, a decrease of 96% in hydrogen production occured. Y1 - 2022 U6 - https://doi.org/10.1002/cite.202255305 SN - 0009-286X SN - 1522-2640 (eISSN) N1 - ProcessNet and DECHEMA‐BioTechNet Jahrestagungen 2022 together with 13th ESBES Symposium 2022, 12. - 15. September 2022, Eurogress Aachen VL - 94 IS - 9 SP - 1298 EP - 1299 PB - Wiley-VCH CY - Weinheim ER - TY - GEN A1 - Varriale, Ludovica A1 - Kuka, Katrin A1 - Tippkötter, Nils A1 - Ulber, Roland T1 - Use of a green biomass in a biorefinery platform T2 - Chemie Ingenieur Technik N2 - The emerging environmental issues due to the use of fossil resources are encouraging the exploration of new renewable resources. Biomasses are attracting more interest due to the low environmental impacts, low costs, and high availability on earth. In this scenario, green biorefineries are a promising platform in which green biomasses are used as feedstock. Grasses are mainly composed of cellulose and hemicellulose, and lignin is available in a small amount. In this work, a perennial ryegrass was used as feedstock to develop a green bio-refinery platform. Firstly, the grass was mechanically pretreated, thus obtaining a press juice and a press cake fraction. The press juice has high nutritional values and can be employed as part of fermentation media. The press cake can be employed as a substrate either in enzymatic hydrolysis or in solid-state fermentation. The overall aim of this work was to demonstrate different applications of both the liquid and the solid fractions. For this purpose, the filamentous fungus A. niger and the yeast Y. lipolythica were selected for their ability to produce citric acid. Finally, the possibility was assessed to use the press juice as part of fermentation media to cultivate S. cerevisiae and lactic acid bacteria for ethanol and lactic acid fermentation. Y1 - 2022 U6 - https://doi.org/10.1002/cite.202255095 SN - 0009-286X SN - 1522-2640 (eISSN) N1 - ProcessNet and DECHEMA‐BioTechNet Jahrestagungen 2022 together with 13th ESBES Symposium 2022, 12. - 15. September 2022, Eurogress Aachen VL - 94 IS - 9 SP - 1299 PB - Wiley-VCH CY - Weinheim ER - TY - JOUR A1 - Hoffmann, Andreas A1 - Uhl, Matthias A1 - Ceblin, Maximilian A1 - Rohrbach, Felix A1 - Bansmann, Joachim A1 - Mallah, Marcel A1 - Heuermann, Holger A1 - Jacob, Timo A1 - Kuehne, Alexander J.C. T1 - Atmospheric pressure plasma-jet treatment of PAN-nonwovens—carbonization of nanofiber electrodes JF - C - Journal of Carbon Research N2 - Carbon nanofibers are produced from dielectric polymer precursors such as polyacrylonitrile (PAN). Carbonized nanofiber nonwovens show high surface area and good electrical conductivity, rendering these fiber materials interesting for application as electrodes in batteries, fuel cells, and supercapacitors. However, thermal processing is slow and costly, which is why new processing techniques have been explored for carbon fiber tows. Alternatives for the conversion of PAN-precursors into carbon fiber nonwovens are scarce. Here, we utilize an atmospheric pressure plasma jet to conduct carbonization of stabilized PAN nanofiber nonwovens. We explore the influence of various processing parameters on the conductivity and degree of carbonization of the converted nanofiber material. The precursor fibers are converted by plasma-jet treatment to carbon fiber nonwovens within seconds, by which they develop a rough surface making subsequent surface activation processes obsolete. The resulting carbon nanofiber nonwovens are applied as supercapacitor electrodes and examined by cyclic voltammetry and impedance spectroscopy. Nonwovens that are carbonized within 60 s show capacitances of up to 5 F g⁻¹. Y1 - 2022 U6 - https://doi.org/10.3390/c8030033 SN - 2311-5629 N1 - This article belongs to the Collection "Nanoporous Carbon Materials for Advanced Technological Applications" VL - 8 IS - 3 PB - MDPI CY - Basel ER - TY - JOUR A1 - Mueller, Tobias A1 - Segin, Alexander A1 - Weigand, Christoph A1 - Schmitt, Robert H. T1 - Feature selection for measurement models JF - International journal of quality & reliability management N2 - Purpose In the determination of the measurement uncertainty, the GUM procedure requires the building of a measurement model that establishes a functional relationship between the measurand and all influencing quantities. Since the effort of modelling as well as quantifying the measurement uncertainties depend on the number of influencing quantities considered, the aim of this study is to determine relevant influencing quantities and to remove irrelevant ones from the dataset. Design/methodology/approach In this work, it was investigated whether the effort of modelling for the determination of measurement uncertainty can be reduced by the use of feature selection (FS) methods. For this purpose, 9 different FS methods were tested on 16 artificial test datasets, whose properties (number of data points, number of features, complexity, features with low influence and redundant features) were varied via a design of experiments. Findings Based on a success metric, the stability, universality and complexity of the method, two FS methods could be identified that reliably identify relevant and irrelevant influencing quantities for a measurement model. Originality/value For the first time, FS methods were applied to datasets with properties of classical measurement processes. The simulation-based results serve as a basis for further research in the field of FS for measurement models. The identified algorithms will be applied to real measurement processes in the future. KW - Feature selection KW - Modelling KW - Measurement models KW - Measurement uncertainty Y1 - 2022 U6 - https://doi.org/10.1108/IJQRM-07-2021-0245 SN - 0265-671X IS - Vol. ahead-of-print, No. ahead-of-print. PB - Emerald Group Publishing Limited CY - Bingley ER - TY - JOUR A1 - Gaigall, Daniel A1 - Gerstenberg, Julian A1 - Trinh, Thi Thu Ha T1 - Empirical process of concomitants for partly categorial data and applications in statistics JF - Bernoulli N2 - On the basis of independent and identically distributed bivariate random vectors, where the components are categorial and continuous variables, respectively, the related concomitants, also called induced order statistic, are considered. The main theoretical result is a functional central limit theorem for the empirical process of the concomitants in a triangular array setting. A natural application is hypothesis testing. An independence test and a two-sample test are investigated in detail. The fairly general setting enables limit results under local alternatives and bootstrap samples. For the comparison with existing tests from the literature simulation studies are conducted. The empirical results obtained confirm the theoretical findings. KW - bootstrap KW - Categorial variable KW - Concomitant KW - Empirical process KW - Independence test Y1 - 2022 U6 - https://doi.org/10.3150/21-BEJ1367 SN - 1573-9759 VL - 28 IS - 2 SP - 803 EP - 829 PB - International Statistical Institute CY - Den Haag, NL ER - TY - JOUR A1 - Funke, Harald A1 - Esch, Thomas A1 - Roosen, Petra T1 - Powertrain Adaptions for LPG Usage in General Aviation JF - MTZ worldwide N2 - In general aviation, too, it is desirable to be able to operate existing internal combustion engines with fuels that produce less CO₂ than Avgas 100LL being widely used today It can be assumed that, in comparison, the fuels CNG, LPG or LNG, which are gaseous under normal conditions, produce significantly lower emissions. Necessary propulsion system adaptations were investigated as part of a research project at Aachen University of Applied Sciences. Y1 - 2022 U6 - https://doi.org/10.1007/s38313-021-0756-6 VL - 2022 IS - 83 SP - 58 EP - 62 PB - Springer Nature CY - Basel ER - TY - JOUR A1 - Ditzhaus, Marc A1 - Gaigall, Daniel T1 - Testing marginal homogeneity in Hilbert spaces with applications to stock market returns JF - Test N2 - This paper considers a paired data framework and discusses the question of marginal homogeneity of bivariate high-dimensional or functional data. The related testing problem can be endowed into a more general setting for paired random variables taking values in a general Hilbert space. To address this problem, a Cramér–von-Mises type test statistic is applied and a bootstrap procedure is suggested to obtain critical values and finally a consistent test. The desired properties of a bootstrap test can be derived that are asymptotic exactness under the null hypothesis and consistency under alternatives. Simulations show the quality of the test in the finite sample case. A possible application is the comparison of two possibly dependent stock market returns based on functional data. The approach is demonstrated based on historical data for different stock market indices. Y1 - 2022 U6 - https://doi.org/10.1007/s11749-022-00802-5 SN - 1863-8260 VL - 2022 IS - 31 SP - 749 EP - 770 PB - Springer ER - TY - JOUR A1 - Zhantlessova, Sirina A1 - Savitskaya, Irina A1 - Kistaubayeva, Aida A1 - Ignatova, Ludmila A1 - Talipova, Aizhan A1 - Pogrebnjak, Alexander A1 - Digel, Ilya T1 - Advanced “Green” prebiotic composite of bacterial cellulose/pullulan based on synthetic biology-powered microbial coculture strategy JF - Polymers N2 - Bacterial cellulose (BC) is a biopolymer produced by different microorganisms, but in biotechnological practice, Komagataeibacter xylinus is used. The micro- and nanofibrillar structure of BC, which forms many different-sized pores, creates prerequisites for the introduction of other polymers into it, including those synthesized by other microorganisms. The study aims to develop a cocultivation system of BC and prebiotic producers to obtain BC-based composite material with prebiotic activity. In this study, pullulan (PUL) was found to stimulate the growth of the probiotic strain Lactobacillus rhamnosus GG better than the other microbial polysaccharides gellan and xanthan. BC/PUL biocomposite with prebiotic properties was obtained by cocultivation of Komagataeibacter xylinus and Aureobasidium pullulans, BC and PUL producers respectively, on molasses medium. The inclusion of PUL in BC is proved gravimetrically by scanning electron microscopy and by Fourier transformed infrared spectroscopy. Cocultivation demonstrated a composite effect on the aggregation and binding of BC fibers, which led to a significant improvement in mechanical properties. The developed approach for “grafting” of prebiotic activity on BC allows preparation of environmentally friendly composites of better quality. KW - coculture KW - pullulan KW - exopolysaccharides KW - prebiotic KW - bacterial cellulose Y1 - 2022 U6 - https://doi.org/10.3390/polym14153224 SN - 2073-4360 N1 - This article belongs to the Special Issue "Cellulose Based Composites" VL - 14 IS - 15 PB - MDPI CY - Basel 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, Ricardo Alexander 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 - Brauner, Philipp A1 - Vervier, Luisa A1 - Brillowski, Florian A1 - Dammers, Hannah A1 - Steuer-Dankert, Linda A1 - Schneider, Sebastian A1 - Baier, Ralph A1 - Ziefle, Martina A1 - Gries, Thomas A1 - Leicht-Scholten, Carmen A1 - Mertens, Alexander A1 - Nagel, Saskia K. T1 - Organization Routines in Next Generation Manufacturing T2 - Forecasting Next Generation Manufacturing N2 - Next Generation Manufacturing promises significant improvements in performance, productivity, and value creation. In addition to the desired and projected improvements regarding the planning, production, and usage cycles of products, this digital transformation will have a huge impact on work, workers, and workplace design. Given the high uncertainty in the likelihood of occurrence and the technical, economic, and societal impacts of these changes, we conducted a technology foresight study, in the form of a real-time Delphi analysis, to derive reliable future scenarios featuring the next generation of manufacturing systems. This chapter presents the organization dimension and describes each projection in detail, offering current case study examples and discussing related research, as well as implications for policy makers and firms. Specifically, we highlight seven areas in which the digital transformation of production will change how we work, how we organize the work within a company, how we evaluate these changes, and how employment and labor rights will be affected across company boundaries. The experts are unsure whether the use of collaborative robots in factories will replace traditional robots by 2030. They believe that the use of hybrid intelligence will supplement human decision-making processes in production environments. Furthermore, they predict that artificial intelligence will lead to changes in management processes, leadership, and the elimination of hierarchies. However, to ensure that social and normative aspects are incorporated into the AI algorithms, restricting measurement of individual performance will be necessary. Additionally, AI-based decision support can significantly contribute toward new, socially accepted modes of leadership. Finally, the experts believe that there will be a reduction in the workforce by the year 2030. Y1 - 2022 SN - 978-3-031-07734-0 U6 - https://doi.org/10.1007/978-3-031-07734-0_5 SP - 75 EP - 94 PB - Springer CY - Cham ER - TY - JOUR A1 - Lindner, Simon A1 - Burger, René A1 - Rutledge, Douglas N. A1 - Do, Xuan Tung A1 - Rumpf, Jessica A1 - Diehl, Bernd W. K. A1 - Schulze, Margit A1 - Monakhova, Yulia T1 - Is the calibration transfer of multivariate calibration models between high- and low-field NMR instruments possible? A case study of lignin molecular weight JF - Analytical chemistry N2 - Although several successful applications of benchtop nuclear magnetic resonance (NMR) spectroscopy in quantitative mixture analysis exist, the possibility of calibration transfer remains mostly unexplored, especially between high- and low-field NMR. This study investigates for the first time the calibration transfer of partial least squares regressions [weight average molecular weight (Mw) of lignin] between high-field (600 MHz) NMR and benchtop NMR devices (43 and 60 MHz). For the transfer, piecewise direct standardization, calibration transfer based on canonical correlation analysis, and transfer via the extreme learning machine auto-encoder method are employed. Despite the immense resolution difference between high-field and low-field NMR instruments, the results demonstrate that the calibration transfer from high- to low-field is feasible in the case of a physical property, namely, the molecular weight, achieving validation errors close to the original calibration (down to only 1.2 times higher root mean square errors). These results introduce new perspectives for applications of benchtop NMR, in which existing calibrations from expensive high-field instruments can be transferred to cheaper benchtop instruments to economize. Y1 - 2022 SN - 1520-6882 U6 - https://doi.org/10.1021/acs.analchem.1c05125 VL - 94 IS - 9 SP - 3997 EP - 4004 PB - ACS Publications CY - Washington, DC 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 - 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 - 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 - TY - JOUR A1 - Monakhova, Yulia A1 - Soboleva, Polina M. A1 - Fedotova, Elena S. A1 - Musina, Kristina T. A1 - Burmistrova, Natalia A. T1 - Quantum chemical calculations of IR spectra of heparin disaccharide subunits JF - Computational and Theoretical Chemistry N2 - Heparin is a natural polysaccharide, which plays essential role in many biological processes. Alterations in building blocks can modify biological roles of commercial heparin products, due to significant changes in the conformation of the polymer chain. The variability structure of heparin leads to difficulty in quality control using different analytical methods, including infrared (IR) spectroscopy. In this paper molecular modelling of heparin disaccharide subunits was performed using quantum chemistry. The structural and spectral parameters of these disaccharides have been calculated using RHF/6-311G. In addition, over-sulphated chondroitin sulphate disaccharide was studied as one of the most widespread contaminants of heparin. Calculated IR spectra were analyzed with respect to specific structure parameters. IR spectroscopic fingerprint was found to be sensitive to substitution pattern of disaccharide subunits. Vibrational assignments of calculated spectra were correlated with experimental IR spectral bands of native heparin. Chemometrics was used to perform multivariate analysis of simulated spectral data. KW - IR spectroscopy KW - Chemometrics KW - Quantum chemistry KW - Molecular modelling KW - Quality control Y1 - 2022 SN - 2210-271X U6 - https://doi.org/10.1016/j.comptc.2022.113891 VL - 1217 IS - Article number: 113891 PB - Elsevier CY - New York, NY ER - TY - JOUR A1 - Haeger, Gerrit A1 - Bongaerts, Johannes A1 - Siegert, Petra T1 - A convenient ninhydrin assay in 96-well format for amino acid-releasing enzymes using an air-stable reagent JF - Analytical Biochemistry N2 - An improved and convenient ninhydrin assay for aminoacylase activity measurements was developed using the commercial EZ Nin™ reagent. Alternative reagents from literature were also evaluated and compared. The addition of DMSO to the reagent enhanced the solubility of Ruhemann's purple (RP). Furthermore, we found that the use of a basic, aqueous buffer enhances stability of RP. An acidic protocol for the quantification of lysine was developed by addition of glacial acetic acid. The assay allows for parallel processing in a 96-well format with measurements microtiter plates. Y1 - 2022 U6 - https://doi.org/10.1016/j.ab.2022.114819 SN - 1096-0309 IS - 624 PB - Elsevier CY - Amsterdam ER - TY - CHAP A1 - Langohr, Philipp A1 - Bung, Daniel Bernhard A1 - Crookston, Brian M. ED - Ortega-Sánchez, Miguel T1 - Hybrid investigation of labyrinth weirs: Discharge capacity and energy dissipation T2 - Proceedings of the 39th IAHR World Congress N2 - The replacement of existing spillway crests or gates with labyrinth weirs is a proven techno-economical means to increase the discharge capacity when rehabilitating existing structures. However, additional information is needed regarding energy dissipation of such weirs, since due to the folded weir crest, a three-dimensional flow field is generated, yielding more complex overflow and energy dissipation processes. In this study, CFD simulations of labyrinth weirs were conducted 1) to analyze the discharge coefficients for different discharges to compare the Cd values to literature data and 2) to analyze and improve energy dissipation downstream of the structure. All tests were performed for a structure at laboratory scale with a height of approx. P = 30.5 cm, a ratio of the total crest length to the total width of 4.7, a sidewall angle of 10° and a quarter-round weir crest shape. Tested headwater ratios were 0.089 ≤ HT/P ≤ 0.817. For numerical simulations, FLOW-3D Hydro was employed, solving the RANS equations with use of finite-volume method and RNG k-ε turbulence closure. In terms of discharge capacity, results were compared to data from physical model tests performed at the Utah Water Research Laboratory (Utah State University), emphasizing higher discharge coefficients from CFD than from the physical model. For upstream heads, some discrepancy in the range of ± 1 cm between literature, CFD and physical model tests was identified with a discussion regarding differences included in the manuscript. For downstream energy dissipation, variable tailwater depths were considered to analyze the formation and sweep-out of a hydraulic jump. It was found that even for high discharges, relatively low downstream Froude numbers were obtained due to high energy dissipation involved by the three-dimensional flow between the sidewalls. The effects of some additional energy dissipation devices, e.g. baffle blocks or end sills, were also analyzed. End sills were found to be non-effective. However, baffle blocks with different locations may improve energy dissipation downstream of labyrinth weirs. Y1 - 2022 SN - 978-90-832612-1-8 U6 - https://doi.org/10.3850/IAHR-39WC252171192022738 SN - 2521-7119 (print) SN - 2521-716X (online) N1 - 39th IAHR World Congress, 19. - 24. Juni 2022, Granada SP - 2313 EP - 2318 PB - International Association for Hydro-Environment Engineering and Research (IAHR) CY - Madrid ER - TY - CHAP A1 - Crookston, Brian M. A1 - Bung, Daniel Bernhard ED - Ortega-Sánchez, Miguel T1 - Application of RGB-D cameras in hydraulic laboratory studies T2 - Proceedings of the 39th IAHR World Congress N2 - Non-intrusive measuring techniques have attained a lot of interest in relation to both hydraulic modeling and prototype applications. Complimenting acoustic techniques, significant progress has been made for the development of new optical methods. Computer vision techniques can help to extract new information, e. g. high-resolution velocity and depth data, from videos captured with relatively inexpensive, consumer-grade cameras. Depth cameras are sensors providing information on the distance between the camera and observed features. Currently, sensors with different working principles are available. Stereoscopic systems reference physical image features (passive system) from two perspectives; in order to enhance the number of features and improve the results, a sensor may also estimate the disparity from a detected light to its original projection (active stereo system). In the current study, the RGB-D camera Intel RealSense D435, working on such stereo vision principle, is used in different, typical hydraulic modeling applications. All tests have been conducted at the Utah Water Research Laboratory. This paper will demonstrate the performance and limitations of the RGB-D sensor, installed as a single camera and as camera arrays, applied to 1) detect the free surface for highly turbulent, aerated hydraulic jumps, for free-falling jets and for an energy dissipation basin downstream of a labyrinth weir and 2) to monitor local scours upstream and downstream of a Piano Key Weir. It is intended to share the authors’ experiences with respect to camera settings, calibration, lightning conditions and other requirements in order to promote this useful, easily accessible device. Results will be compared to data from classical instrumentation and the literature. It will be shown that even in difficult application, e. g. the detection of a highly turbulent, fluctuating free-surface, the RGB-D sensor may yield similar accuracy as classical, intrusive probes. Y1 - 2022 SN - 978-90-832612-1-8 U6 - https://doi.org/10.3850/IAHR-39WC252171192022964 SN - 2521-7119 (print) SN - 2521-716X (online) N1 - 39th IAHR World Congress, 19. - 24. Juni 2022, Granada SP - 5127 EP - 5133 PB - International Association for Hydro-Environment Engineering and Research (IAHR) CY - Madrid ER -