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 - CHAP A1 - Sattler, Johannes Christoph A1 - Schneider, Iesse Peer A1 - Angele, Florian A1 - Atti, Vikrama Naga Babu A1 - Teixeira Boura, Cristiano José A1 - Herrmann, Ulf T1 - Development of heliostat field calibration methods: Theory and experimental test results T2 - SolarPACES 2022 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 - https://doi.org/10.52825/solarpaces.v1i.678 SN - 2751-9899 (online) N1 - SolarPACES 2022: 28th International Conference on Concentrating Solar Power and Chemical Energy Systems, 27-30 September, Albuquerque, NM, USA IS - 1 PB - TIB Open Publishing CY - Hannover ER - TY - CHAP A1 - Morandi, Paolo A1 - Butenweg, Christoph A1 - Breis, Khaled A1 - Beyer, Katrin A1 - Magenes, Guido ED - Arion, Cristian ED - Scupin, Alexandra ED - Ţigănescu, Alexandru T1 - Behaviour factor q for the seismic design of URM buildings T2 - The Third European Conference on Earthquake Engineering and Seismology N2 - Recent earthquakes showed that low-rise URM buildings following codecompliant seismic design and details behaved in general very well without substantial damages. Although advances in simulation tools make nonlinear calculation methods more readily accessible to designers, linear analyses will still be the standard design method for years to come. The present paper aims to improve the linear seismic design method by providing a proper definition of the q-factor of URM buildings. Values of q-factors are derived for low-rise URM buildings with rigid diaphragms, with reference to modern structural configurations realized in low to moderate seismic areas of Italy and Germany. The behaviour factor components for deformation and energy dissipation capacity and for overstrength due to the redistribution of forces are derived by means of pushover analyses. As a result of the investigations, rationally based values of the behaviour factor q to be used in linear analyses in the range of 2.0 to 3.0 are proposed. KW - unreinforced masonry buildings KW - modern constructions KW - seismic design KW - linear elastic analysis; KW - behaviour factor q Y1 - 2022 SN - 978-973-100-533-1 N1 - 3ECEES - Third European Conference on Earthquake Engineering and Seismology, September 4 – September 9, 2022, Bucharest SP - 1184 EP - 1194 ER - TY - CHAP A1 - Chico Caminos, Ricardo Alexander A1 - Schmitz, Pascal A1 - Atti, Vikrama Naga Babu A1 - Mahdi, Zahra A1 - Teixeira Boura, Cristiano José A1 - Sattler, Johannes Christoph A1 - Herrmann, Ulf A1 - Hilger, Patrick A1 - Dieckmann, Simon T1 - Development of a micro heliostat and optical qualification assessment with a 3D laser scanning method T2 - SOLARPACES 2020 N2 - The Solar-Institut Jülich (SIJ) and the companies Hilger GmbH and Heliokon GmbH from Germany have developed a small-scale cost-effective heliostat, called “micro heliostat”. Micro heliostats can be deployed in small-scale concentrated solar power (CSP) plants to concentrate the sun's radiation for electricity generation, space or domestic water heating or industrial process heat. In contrast to conventional heliostats, the special feature of a micro heliostat is that it consists of dozens of parallel-moving, interconnected, rotatable mirror facets. The mirror facets array is fixed inside a box-shaped module and is protected from weathering and wind forces by a transparent glass cover. The choice of the building materials for the box, tracking mechanism and mirrors is largely dependent on the selected production process and the intended application of the micro heliostat. Special attention was paid to the material of the tracking mechanism as this has a direct influence on the accuracy of the micro heliostat. The choice of materials for the mirror support structure and the tracking mechanism is made in favor of plastic molded parts. A qualification assessment method has been developed by the SIJ in which a 3D laser scanner is used in combination with a coordinate measuring machine (CMM). For the validation of this assessment method, a single mirror facet was scanned and the slope deviation was computed. KW - Concentrated solar power KW - Electricity generation KW - Measuring instruments KW - Heliostats KW - Global change Y1 - 2022 SN - 978-0-7354-4195-8 U6 - https://doi.org/10.1063/5.0086262 SN - 1551-7616 (online) SN - 0094-243X (print) N1 - SOLARPACES 2020: 26th International Conference on Concentrating Solar Power and Chemical Energy Systems, 28 September–2 October 2020, Freiburg, Germany IS - 2445 / 1 PB - AIP conference proceedings / American Institute of Physics CY - Melville, NY ER - TY - CHAP A1 - Zähl, Philipp M. A1 - Biewendt, Marcel A1 - Wolf, Martin R. A1 - Eggert, Mathias T1 - Requirements for competence developing games in the environment of SE Competence Development T2 - AKWI-Tagungsband zur 35. AKWI-Jahrestagung N2 - Many of today’s factors make software development more and more complex, such as time pressure, new technologies, IT security risks, et cetera. Thus, a good preparation of current as well as future software developers in terms of a good software engineering education becomes progressively important. As current research shows, Competence Developing Games (CDGs) and Serious Games can offer a potential solution. This paper identifies the necessary requirements for CDGs to be conducive in principle, but especially in software engineering (SE) education. For this purpose, the current state of research was summarized in the context of a literature review. Afterwards, some of the identified requirements as well as some additional requirements were evaluated by a survey in terms of subjective relevance. KW - software engineering KW - requirements KW - competence developing games KW - systematic literature review Y1 - 2022 SN - 978-3-95545-409-8 U6 - https://doi.org/10.30844/AKWI_2022_05 N1 - Tagungsband zur 35. Jahrestagung des Arbeitskreises Wirtschaftsinformatik an Hochschulen für Angewandte Wissenschaften im deutschsprachigen Raum (AKWI), 11.09. bis 13.09.2022, Hochschule für Technik und Wirtschaft Berlin (HTW Berlin) und Hochschule für Wirtschaft und Recht Berlin (HWR Berlin) SP - 73 EP - 88 PB - GITO CY - Berlin 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 - CHAP A1 - Ebert, Carola A1 - Schneider, Tatjana A1 - Stapenhorst, Carolin ED - Mieg, Harald A. ED - Ambos, Elizabeth ED - Brew, Angela ED - Galli, Dominique ED - Lehmann, Judith T1 - Undergraduate Research in Architecture T2 - The Cambridge Handbook of Undergraduate Research N2 - Architecture is a university subject with educational roots in both the technical university and art/specialized architecture schools, yet it lacks a strong research orientation and is focused on professional expertise. This chapter explores the particular role of research within architectural education in general by discussing two different cases for the implementation of undergraduate research in architecture: during the late 1990s and early 2000s at the University of Sheffield, UK, and during the 2010s at RWTH Aachen University, Germany. These examples illustrate the asynchronous beginnings of similar developments, and also contextualize differences in disciplinary habitus and pedagogical approaches between Sheffield, where research impulses stemmed from within the Architectural Humanities, and Aachen with its strong tradition as a technical university. KW - the University of Sheffield KW - RWTH Aachen University KW - currriculum KW - design research KW - research by design KW - profession KW - dscipline KW - hybridity KW - research in architecture KW - architectural education Y1 - 2022 SN - 9781108869508 U6 - https://doi.org/10.1017/9781108869508.049 SP - 355 EP - 362 PB - Cambridge University Press CY - Cambridge 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 -