TY - CHAP A1 - Sattler, Johannes Christoph A1 - Schneider, Iesse Peer A1 - Angele, Florian A1 - Atti, Vikrama A1 - Teixeira Boura, Cristiano José A1 - Herrmann, Ulf T1 - Development of heliostat field calibration methods: Theory and experimental test results T2 - SolarPACES conference proceedings N2 - In this work, three patent pending calibration methods for heliostat fields of central receiver systems (CRS) developed by the Solar-Institut Jülich (SIJ) of the FH Aachen University of Applied Sciences are presented. The calibration methods can either operate in a combined mode or in stand-alone mode. The first calibration method, method A, foresees that a camera matrix is placed into the receiver plane where it is subjected to concentrated solar irradiance during a measurement process. The second calibration method, method B, uses an unmanned aerial vehicle (UAV) such as a quadrocopter to automatically fly into the reflected solar irradiance cross-section of one or more heliostats (two variants of method B were tested). The third calibration method, method C, foresees a stereo central camera or multiple stereo cameras installed e.g. on the solar tower whereby the orientations of the heliostats are calculated from the location detection of spherical red markers attached to the heliostats. The most accurate method is method A which has a mean accuracy of 0.17 mrad. The mean accuracy of method B variant 1 is 1.36 mrad and of variant 2 is 1.73 mrad. Method C has a mean accuracy of 15.07 mrad. For method B there is great potential regarding improving the measurement accuracy. For method C the collected data was not sufficient for determining whether or not there is potential for improving the accuracy. KW - Heliostat Field Calibration KW - Unmanned aerial vehicle KW - UAV KW - Quadrocopter KW - Camera system Y1 - 2024 U6 - http://dx.doi.org/10.52825/solarpaces.v1i.678 SN - 2751-9899 (online) N1 - 28th International Conference on Concentrating Solar Power and Chemical Energy Systems, 27-30 September, Albuquerque, NM, USA IS - Vol. 1 PB - TIB Open Publishing CY - Hannover ER - TY - CHAP A1 - Sattler, Johannes Christoph A1 - Atti, Vikrama A1 - Alexopoulos, Spiros A1 - Teixeira Boura, Cristiano José A1 - Herrmann, Ulf A1 - Dutta, Siddharth A1 - Kioutsioukis, Ioannis T1 - DNI forecast tool for the smart operation of a parabolic trough collector system with concrete thermal energy storage: Theory, results and outlook T2 - SolarPACES conference proceedings N2 - This work presents a basic forecast tool for predicting direct normal irradiance (DNI) in hourly resolution, which the Solar-Institut Jülich (SIJ) is developing within a research project. The DNI forecast data shall be used for a parabolic trough collector (PTC) system with a concrete thermal energy storage (C-TES) located at the company KEAN Soft Drinks Ltd in Limassol, Cyprus. On a daily basis, 24-hour DNI prediction data in hourly resolution shall be automatically produced using free or very low-cost weather forecast data as input. The purpose of the DNI forecast tool is to automatically transfer the DNI forecast data on a daily basis to a main control unit (MCU). The MCU automatically makes a smart decision on the operation mode of the PTC system such as steam production mode and/or C-TES charging mode. The DNI forecast tool was evaluated using historical data of measured DNI from an on-site weather station, which was compared to the DNI forecast data. The DNI forecast tool was tested using data from 56 days between January and March 2022, which included days with a strong variation in DNI due to cloud passages. For the evaluation of the DNI forecast reliability, three categories were created and the forecast data was sorted accordingly. The result was that the DNI forecast tool has a reliability of 71.4 % based on the tested days. The result fulfils SIJ’s aim to achieve a reliability of around 70 %, but SIJ aims to still improve the DNI forecast quality. KW - Direct normal irradiance forecast KW - DNI forecast KW - Parabolic trough collector KW - PTC KW - Thermal Energy Storage Y1 - 2024 U6 - http://dx.doi.org/10.52825/solarpaces.v1i.731 SN - 2751-9899 (online) N1 - 28th International Conference on Concentrating Solar Power and Chemical Energy Systems, 27-30 September, Albuquerque, NM, USA IS - VOL. 1 PB - TIB Open Publishing CY - Hannover ER - TY - CHAP A1 - Schwager, Christian A1 - Angele, Florian A1 - Nouri, Bijan A1 - Schwarzbözl, Peter A1 - Teixeira Boura, Cristiano José A1 - Herrmann, Ulf T1 - Impact of DNI forecast quality on performance prediction for a commercial scale solar tower: Application of nowcasting DNI maps to dynamic solar tower simulation T2 - SolarPACES conference proceedings N2 - Concerning current efforts to improve operational efficiency and to lower overall costs of concentrating solar power (CSP) plants with prediction-based algorithms, this study investigates the quality and uncertainty of nowcasting data regarding the implications for process predictions. DNI (direct normal irradiation) maps from an all-sky imager-based nowcasting system are applied to a dynamic prediction model coupled with ray tracing. The results underline the need for high-resolution DNI maps in order to predict net yield and receiver outlet temperature realistically. Furthermore, based on a statistical uncertainty analysis, a correlation is developed, which allows for predicting the uncertainty of the net power prediction based on the corresponding DNI forecast uncertainty. However, the study reveals significant prediction errors and the demand for further improvement in the accuracy at which local shadings are forecasted. KW - Process prediction KW - DNI forecasting KW - Nowcasting KW - Uncertainty analysis KW - Molten salt receiver system, Y1 - 2024 U6 - http://dx.doi.org/10.52825/solarpaces.v1i.675 SN - 2751-9899 (online) N1 - 28th International Conference on Concentrating Solar Power and Chemical Energy Systems, 27-30 September, Albuquerque, NM, USA IS - Vol. 1 PB - TIB Open Publishing CY - Hannover ER - TY - CHAP A1 - Schulte, Jonas A1 - Schwager, Christian A1 - Frantz, Cathy A1 - Schloms, Felix A1 - Teixeira Boura, Cristiano José A1 - Herrmann, Ulf T1 - Control concept for a molten salt receiver in star design: Development, optimization and testing with cloud passage scenarios T2 - SolarPACES conference proceedings N2 - A promising approach to reduce the system costs of molten salt solar receivers is to enable the irradiation of the absorber tubes on both sides. The star design is an innovative receiver design, pursuing this approach. The unconventional design leads to new challenges in controlling the system. This paper presents a control concept for a molten salt receiver system in star design. The control parameters are optimized in a defined test cycle by minimizing a cost function. The control concept is tested in realistic cloud passage scenarios based on real weather data. During these tests, the control system showed no sign of unstable behavior, but to perform sufficiently in every scenario further research and development like integrating Model Predictive Controls (MPCs) need to be done. The presented concept is a starting point to do so. KW - Molten salt receiver KW - Star design KW - Control optimization KW - Cloud passages Y1 - 2023 U6 - http://dx.doi.org/10.52825/solarpaces.v1i.693 SN - 2751-9899 (online) N1 - 28th International Conference on Concentrating Solar Power and Chemical Energy Systems, 27-30 September, Albuquerque, NM, USA IS - Vol. 1 PB - TIB Open Publishing CY - Hannover 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 - http://dx.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 - Mandekar, Swati A1 - Holland, Abigail A1 - Thielen, Moritz A1 - Behbahani, Mehdi A1 - Melnykowycz, Mark T1 - Advancing towards Ubiquitous EEG, Correlation of In-Ear EEG with Forehead EEG JF - Sensors N2 - Wearable EEG has gained popularity in recent years driven by promising uses outside of clinics and research. The ubiquitous application of continuous EEG requires unobtrusive form-factors that are easily acceptable by the end-users. In this progression, wearable EEG systems have been moving from full scalp to forehead and recently to the ear. The aim of this study is to demonstrate that emerging ear-EEG provides similar impedance and signal properties as established forehead EEG. EEG data using eyes-open and closed alpha paradigm were acquired from ten healthy subjects using generic earpieces fitted with three custom-made electrodes and a forehead electrode (at Fpx) after impedance analysis. Inter-subject variability in in-ear electrode impedance ranged from 20 kΩ to 25 kΩ at 10 Hz. Signal quality was comparable with an SNR of 6 for in-ear and 8 for forehead electrodes. Alpha attenuation was significant during the eyes-open condition in all in-ear electrodes, and it followed the structure of power spectral density plots of forehead electrodes, with the Pearson correlation coefficient of 0.92 between in-ear locations ELE (Left Ear Superior) and ERE (Right Ear Superior) and forehead locations, Fp1 and Fp2, respectively. The results indicate that in-ear EEG is an unobtrusive alternative in terms of impedance, signal properties and information content to established forehead EEG. KW - in-ear EEG KW - correlation KW - forehead EEG KW - impedance spectroscopy KW - biopotential electrodes Y1 - 2022 U6 - http://dx.doi.org/10.3390/s22041568 SN - 1424-8220 VL - 22 IS - 4 SP - 1 EP - 19 PB - MDPI CY - Basel 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 - http://dx.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 - JOUR A1 - Rübbelke, Dirk A1 - Vögele, Stefan A1 - Grajewski, Matthias A1 - Zobel, Luzy T1 - Hydrogen-based steel production and global climate protection: An empirical analysis of the potential role of a European cross border adjustment mechanism JF - Journal of Cleaner Production N2 - The European Union's aim to become climate neutral by 2050 necessitates ambitious efforts to reduce carbon emissions. Large reductions can be attained particularly in energy intensive sectors like iron and steel. In order to prevent the relocation of such industries outside the EU in the course of tightening environmental regulations, the establishment of a climate club jointly with other large emitters and alternatively the unilateral implementation of an international cross-border carbon tax mechanism are proposed. This article focuses on the latter option choosing the steel sector as an example. In particular, we investigate the financial conditions under which a European cross border mechanism is capable to protect hydrogen-based steel production routes employed in Europe against more polluting competition from abroad. By using a floor price model, we assess the competitiveness of different steel production routes in selected countries. We evaluate the climate friendliness of steel production on the basis of specific GHG emissions. In addition, we utilize an input-output price model. It enables us to assess impacts of rising cost of steel production on commodities using steel as intermediates. Our results raise concerns that a cross-border tax mechanism will not suffice to bring about competitiveness of hydrogen-based steel production in Europe because the cost tends to remain higher than the cost of steel production in e.g. China. Steel is a classic example for a good used mainly as intermediate for other products. Therefore, a cross-border tax mechanism for steel will increase the price of products produced in the EU that require steel as an input. This can in turn adversely affect competitiveness of these sectors. Hence, the effects of higher steel costs on European exports should be borne in mind and could require the cross-border adjustment mechanism to also subsidize exports. Y1 - 2022 U6 - http://dx.doi.org/10.1016/j.jclepro.2022.135040 SN - 0959-6526 VL - 380 IS - Part 2, Art. Nr.:135040 PB - Elsevier ER - TY - CHAP A1 - Blaneck, Patrick Gustav A1 - Bornheim, Tobias A1 - Grieger, Niklas A1 - Bialonski, Stephan T1 - Automatic readability assessment of german sentences with transformer ensembles T2 - Proceedings of the GermEval 2022 Workshop on Text Complexity Assessment of German Text N2 - Reliable methods for automatic readability assessment have the potential to impact a variety of fields, ranging from machine translation to self-informed learning. Recently, large language models for the German language (such as GBERT and GPT-2-Wechsel) have become available, allowing to develop Deep Learning based approaches that promise to further improve automatic readability assessment. In this contribution, we studied the ability of ensembles of fine-tuned GBERT and GPT-2-Wechsel models to reliably predict the readability of German sentences. We combined these models with linguistic features and investigated the dependence of prediction performance on ensemble size and composition. Mixed ensembles of GBERT and GPT-2-Wechsel performed better than ensembles of the same size consisting of only GBERT or GPT-2-Wechsel models. Our models were evaluated in the GermEval 2022 Shared Task on Text Complexity Assessment on data of German sentences. On out-of-sample data, our best ensemble achieved a root mean squared error of 0:435. Y1 - 2022 U6 - http://dx.doi.org/10.48550/arXiv.2209.04299 N1 - Proceedings of the 18th Conference on Natural Language Processing/Konferenz zur Verarbeitung natürlicher Sprache (KONVENS 2022) 12-15 September, 2022 University of Potsdam Potsdam, Germany SP - 57 EP - 62 PB - Association for Computational Linguistics CY - Potsdam ER - TY - JOUR A1 - Bhattarai, Aroj A1 - May, Charlotte Anabell A1 - Staat, Manfred A1 - Kowalczyk, Wojciech A1 - Tran, Thanh Ngoc T1 - Layer-specific damage modeling of porcine large intestine under biaxial tension JF - Bioengineering N2 - The mechanical behavior of the large intestine beyond the ultimate stress has never been investigated. Stretching beyond the ultimate stress may drastically impair the tissue microstructure, which consequently weakens its healthy state functions of absorption, temporary storage, and transportation for defecation. Due to closely similar microstructure and function with humans, biaxial tensile experiments on the porcine large intestine have been performed in this study. In this paper, we report hyperelastic characterization of the large intestine based on experiments in 102 specimens. We also report the theoretical analysis of the experimental results, including an exponential damage evolution function. The fracture energies and the threshold stresses are set as damage material parameters for the longitudinal muscular, the circumferential muscular and the submucosal collagenous layers. A biaxial tensile simulation of a linear brick element has been performed to validate the applicability of the estimated material parameters. The model successfully simulates the biomechanical response of the large intestine under physiological and non-physiological loads. KW - biaxial tensile experiment KW - anisotropy KW - hyperelastic KW - constitutive modeling KW - damage Y1 - 2022 U6 - http://dx.doi.org/10.3390/bioengineering9100528 SN - 2306-5354 N1 - Der Artikel gehört zum Sonderheft "Computational Biomechanics" VL - 9 IS - 10, Early Access SP - 1 EP - 17 PB - MDPI CY - Basel ER - TY - JOUR A1 - Colombo, Daniele A1 - Drira, Slah A1 - Frotscher, Ralf A1 - Staat, Manfred T1 - An element-based formulation for ES-FEM and FS-FEM models for implementation in standard solid mechanics finite element codes for 2D and 3D static analysis JF - International Journal for Numerical Methods in Engineering N2 - Edge-based and face-based smoothed finite element methods (ES-FEM and FS-FEM, respectively) are modified versions of the finite element method allowing to achieve more accurate results and to reduce sensitivity to mesh distortion, at least for linear elements. These properties make the two methods very attractive. However, their implementation in a standard finite element code is nontrivial because it requires heavy and extensive modifications to the code architecture. In this article, we present an element-based formulation of ES-FEM and FS-FEM methods allowing to implement the two methods in a standard finite element code with no modifications to its architecture. Moreover, the element-based formulation permits to easily manage any type of element, especially in 3D models where, to the best of the authors' knowledge, only tetrahedral elements are used in FS-FEM applications found in the literature. Shape functions for non-simplex 3D elements are proposed in order to apply FS-FEM to any standard finite element. KW - distorted element KW - ES-FEM KW - FS-FEM KW - non-simplex S-FEM elements KW - S-FEM Y1 - 2022 U6 - http://dx.doi.org/10.1002/nme.7126 SN - 1097-0207 VL - 124 IS - 2 SP - 402 EP - 433 PB - Wiley CY - Chichester 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 - http://dx.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 - http://dx.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 - CHAP A1 - Amir, Malik A1 - Bauckhage, Christian A1 - Chircu, Alina A1 - Czarnecki, Christian A1 - Knopf, Christian A1 - Piatkowski, Nico A1 - Sultanow, Eldar T1 - What can we expect from quantum (digital) twins? N2 - Digital twins enable the modeling and simulation of real-world entities (objects, processes or systems), resulting in improvements in the associated value chains. The emerging field of quantum computing holds tremendous promise for evolving this virtualization towards Quantum (Digital) Twins (QDT) and ultimately Quantum Twins (QT). The quantum (digital) twin concept is not a contradiction in terms - but instead describes a hybrid approach that can be implemented using the technologies available today by combining classical computing and digital twin concepts with quantum processing. This paper presents the status quo of research and practice on quantum (digital) twins. It also discuses their potential to create competitive advantage through real-time simulation of highly complex, interconnected entities that helps companies better address changes in their environment and differentiate their products and services. KW - Artificial Intelligence KW - Digital Twin Evolution KW - Machine Learning KW - Quantum Computing KW - Quantum Machine Learning Y1 - 2022 N1 - 17. Internationale Tagung Wirtschaftsinformatik, 21. – 23. Februar 2022, Nürnberg (online) SP - 1 EP - 14 PB - AIS Electronic Library (AISeL) 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 - http://dx.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 - 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 - http://dx.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 - http://dx.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 - http://dx.doi.org/10.1016/j.comptc.2022.113891 VL - 1217 IS - Article number: 113891 PB - Elsevier CY - New York, NY ER - TY - CHAP A1 - Akimbekov, Nuraly S. A1 - Digel, Ilya A1 - Razzaque, Mohammed S. T1 - Role of vitamins in maintaining structure and function of intestinal microbiome T2 - Comprehensive Gut Microbiota N2 - The recent advances in microbiology have shed light on understanding the role of vitamins beyond the nutritional range. Vitamins are critical in contributing to healthy biodiversity and maintaining the proper function of gut microbiota. The sharing of vitamins among bacterial populations promotes stability in community composition and diversity; however, this balance becomes disturbed in various pathologies. Here, we overview and analyze the ability of different vitamins to selectively and specifically induce changes in the intestinal microbial community. Some schemes and regularities become visible, which may provide new insights and avenues for therapeutic management and functional optimization of the gut microbiota. KW - Vitamin A KW - Vitamin B KW - Thiamine KW - Riboflavin KW - Niacin Y1 - 2022 SN - 978-0-12-822036-8 U6 - http://dx.doi.org/10.1016/B978-0-12-819265-8.00043-7 SP - 320 EP - 334 PB - Elsevier CY - Amsterdam ER - TY - CHAP A1 - Akimbekov, Nuraly S. A1 - Digel, Ilya A1 - Sherelkhan, Dinara K. A1 - Razzaque, Mohammed S. T1 - Vitamin D and Phosphate Interactions in Health and Disease T2 - Phosphate Metabolism N2 - Vitamin D plays an essential role in calcium and inorganic phosphate (Pi) homeostasis, maintaining their optimal levels to assure adequate bone mineralization. Vitamin D, as calcitriol (1,25(OH)2D), not only increases intestinal calcium and phosphate absorption but also facilitates their renal reabsorption, leading to elevated serum calcium and phosphate levels. The interaction of 1,25(OH)2D with its receptor (VDR) increases the efficiency of intestinal absorption of calcium to 30–40% and phosphate to nearly 80%. Serum phosphate levels can also influence 1,25 (OH)2D and fibroblast growth factor 23 (FGF23) levels, i.e., higher phosphate concentrations suppress vitamin D activation and stimulate parathyroid hormone (PTH) release, while a high FGF23 serum level leads to reduced vitamin D synthesis. In the vitamin D-deficient state, the intestinal calcium absorption decreases and the secretion of PTH increases, which in turn causes the stimulation of 1,25(OH)2D production, resulting in excessive urinary phosphate loss. Maintenance of phosphate homeostasis is essential as hyperphosphatemia is a risk factor of cardiovascular calcification, chronic kidney diseases (CKD), and premature aging, while hypophosphatemia is usually associated with rickets and osteomalacia. This chapter elaborates on the possible interactions between vitamin D and phosphate in health and disease. KW - Vitamin D KW - PTH KW - Phosphate KW - FGF23 KW - Klotho Y1 - 2022 SN - 978-3-030-91621-3 U6 - http://dx.doi.org/10.1007/978-3-030-91623-7_5 SP - 37 EP - 46 PB - Springer CY - Cham ER -