@article{BechtSchollmayerMonakhovaetal.2021, author = {Becht, Alexander and Schollmayer, Curd and Monakhova, Yulia and Holzgrabe, Ulrike}, title = {Tracing the origin of paracetamol tablets by near-infrared, mid-infrared, and nuclear magnetic resonance spectroscopy using principal component analysis and linear discriminant analysis}, series = {Analytical and Bioanalytical Chemistry}, volume = {413}, journal = {Analytical and Bioanalytical Chemistry}, publisher = {Springer Nature}, issn = {1618-2650}, doi = {10.1007/s00216-021-03249-z}, pages = {3107 -- 3118}, year = {2021}, abstract = {Most drugs are no longer produced in their own countries by the pharmaceutical companies, but by contract manufacturers or at manufacturing sites in countries that can produce more cheaply. This not only makes it difficult to trace them back but also leaves room for criminal organizations to fake them unnoticed. For these reasons, it is becoming increasingly difficult to determine the exact origin of drugs. The goal of this work was to investigate how exactly this is possible by using different spectroscopic methods like nuclear magnetic resonance and near- and mid-infrared spectroscopy in combination with multivariate data analysis. As an example, 56 out of 64 different paracetamol preparations, collected from 19 countries around the world, were chosen to investigate whether it is possible to determine the pharmaceutical company, manufacturing site, or country of origin. By means of suitable pre-processing of the spectra and the different information contained in each method, principal component analysis was able to evaluate manufacturing relationships between individual companies and to differentiate between production sites or formulations. Linear discriminant analysis showed different results depending on the spectral method and purpose. For all spectroscopic methods, it was found that the classification of the preparations to their manufacturer achieves better results than the classification to their pharmaceutical company. The best results were obtained with nuclear magnetic resonance and near-infrared data, with 94.6\%/99.6\% and 98.7/100\% of the spectra of the preparations correctly assigned to their pharmaceutical company or manufacturer.}, language = {en} } @article{BergsMonakhovaDiehletal.2021, author = {Bergs, Michel and Monakhova, Yulia and Diehl, Bernd W. and Konow, Christopher and V{\"o}lkering, Georg and Pude, Ralf and Schulze, Margit}, title = {Lignins isolated via catalyst-free organosolv pulping from Miscanthus x giganteus, M. sinensis, M. robustus and M. nagara: a comparative study}, series = {Molecules}, volume = {26}, journal = {Molecules}, number = {4}, publisher = {MDPI}, address = {Basel}, issn = {1420-3049}, doi = {10.3390/molecules26040842}, year = {2021}, abstract = {As a low-input crop, Miscanthus offers numerous advantages that, in addition to agricultural applications, permits its exploitation for energy, fuel, and material production. Depending on the Miscanthus genotype, season, and harvest time as well as plant component (leaf versus stem), correlations between structure and properties of the corresponding isolated lignins differ. Here, a comparative study is presented between lignins isolated from M. x giganteus, M. sinensis, M. robustus and M. nagara using a catalyst-free organosolv pulping process. The lignins from different plant constituents are also compared regarding their similarities and differences regarding monolignol ratio and important linkages. Results showed that the plant genotype has the weakest influence on monolignol content and interunit linkages. In contrast, structural differences are more significant among lignins of different harvest time and/or season. Analyses were performed using fast and simple methods such as nuclear magnetic resonance (NMR) spectroscopy. Data was assigned to four different linkages (A: β-O-4 linkage, B: phenylcoumaran, C: resinol, D: β-unsaturated ester). In conclusion, A content is particularly high in leaf-derived lignins at just under 70\% and significantly lower in stem and mixture lignins at around 60\% and almost 65\%. The second most common linkage pattern is D in all isolated lignins, the proportion of which is also strongly dependent on the crop portion. Both stem and mixture lignins, have a relatively high share of approximately 20\% or more (maximum is M. sinensis Sin2 with over 30\%). In the leaf-derived lignins, the proportions are significantly lower on average. Stem samples should be chosen if the highest possible lignin content is desired, specifically from the M. x giganteus genotype, which revealed lignin contents up to 27\%. Due to the better frost resistance and higher stem stability, M. nagara offers some advantages compared to M. x giganteus. Miscanthus crops are shown to be very attractive lignocellulose feedstock (LCF) for second generation biorefineries and lignin generation in Europe.}, language = {en} } @inproceedings{MohanGrossMenzeletal.2021, author = {Mohan, Nijanthan and Groß, Rolf Fritz and Menzel, Karsten and Theis, Fabian}, title = {Opportunities and Challenges in the Implementation of Building Information Modeling for Prefabrication of Heating, Ventilation and Air Conditioning Systems in Small and Medium-Sized Contracting Companies in Germany - A Case Study}, series = {WIT Transactions on The Built Environment, Vol. 205}, booktitle = {WIT Transactions on The Built Environment, Vol. 205}, publisher = {WIT Press}, address = {Southampton}, issn = {1743-3509}, doi = {10.2495/BIM210101}, pages = {117 -- 126}, year = {2021}, abstract = {Even though BIM (Building Information Modelling) is successfully implemented in most of the world, it is still in the early stages in Germany, since the stakeholders are sceptical of its reliability and efficiency. The purpose of this paper is to analyse the opportunities and obstacles to implementing BIM for prefabrication. Among all other advantages of BIM, prefabrication is chosen for this paper because it plays a vital role in creating an impact on the time and cost factors of a construction project. The project stakeholders and participants can explicitly observe the positive impact of prefabrication, which enables the breakthrough of the scepticism factor among the small-scale construction companies. The analysis consists of the development of a process workflow for implementing prefabrication in building construction followed by a practical approach, which was executed with two case studies. It was planned in such a way that, the first case study gives a first-hand experience for the workers at the site on the BIM model so that they can make much use of the created BIM model, which is a better representation compared to the traditional 2D plan. The main aim of the first case study is to create a belief in the implementation of BIM Models, which was succeeded by the execution of offshore prefabrication in the second case study. Based on the case studies, the time analysis was made and it is inferred that the implementation of BIM for prefabrication can reduce construction time, ensures minimal wastes, better accuracy, less problem-solving at the construction site. It was observed that this process requires more planning time, better communication between different disciplines, which was the major obstacle for successful implementation. This paper was carried out from the perspective of small and medium-sized mechanical contracting companies for the private building sector in Germany.}, language = {en} } @article{BurgerRumpfDoetal.2021, author = {Burger, Ren{\´e} and Rumpf, Jessica and Do, Xuan Tung and Monakhova, Yulia and Diehl, Bernd W. K. and Rehahn, Matthias and Schulze, Margit}, title = {Is NMR combined with multivariate regression applicable for the molecular weight determination of randomly cross-linked polymers such as lignin?}, series = {ACS Omega}, volume = {6}, journal = {ACS Omega}, number = {44}, publisher = {ACS Publications}, address = {Washington, DC}, issn = {2470-1343}, doi = {10.1021/acsomega.1c03574}, pages = {29516 -- 29524}, year = {2021}, abstract = {The molecular weight properties of lignins are one of the key elements that need to be analyzed for a successful industrial application of these promising biopolymers. In this study, the use of 1H NMR as well as diffusion-ordered spectroscopy (DOSY NMR), combined with multivariate regression methods, was investigated for the determination of the molecular weight (Mw and Mn) and the polydispersity of organosolv lignins (n = 53, Miscanthus x giganteus, Paulownia tomentosa, and Silphium perfoliatum). The suitability of the models was demonstrated by cross validation (CV) as well as by an independent validation set of samples from different biomass origins (beech wood and wheat straw). CV errors of ca. 7-9 and 14-16\% were achieved for all parameters with the models from the 1H NMR spectra and the DOSY NMR data, respectively. The prediction errors for the validation samples were in a similar range for the partial least squares model from the 1H NMR data and for a multiple linear regression using the DOSY NMR data. The results indicate the usefulness of NMR measurements combined with multivariate regression methods as a potential alternative to more time-consuming methods such as gel permeation chromatography.}, language = {en} } @article{MonakhovaDiehl2021, author = {Monakhova, Yulia and Diehl, Bernd W. K.}, title = {Simplification of NMR Workflows by Standardization Using 2H Integral of Deuterated Solvent as Applied to Aloe vera Preparations}, series = {Applied Magnetic Resonance}, volume = {52}, journal = {Applied Magnetic Resonance}, number = {11}, publisher = {Springer}, address = {Cham}, issn = {1613-7507}, doi = {10.1007/s00723-021-01393-4}, pages = {1591 -- 1600}, year = {2021}, abstract = {In this study, a recently proposed NMR standardization approach by 2H integral of deuterated solvent for quantitative multicomponent analysis of complex mixtures is presented. As a proof of principle, the existing NMR routine for the analysis of Aloe vera products was modified. Instead of using absolute integrals of targeted compounds and internal standard (nicotinamide) from 1H-NMR spectra, quantification was performed based on the ratio of a particular 1H-NMR compound integral and 2H-NMR signal of deuterated solvent D2O. Validation characteristics (linearity, repeatability, accuracy) were evaluated and the results showed that the method has the same precision as internal standardization in case of multicomponent screening. Moreover, a dehydration process by freeze drying is not necessary for the new routine. Now, our NMR profiling of A. vera products needs only limited sample preparation and data processing. The new standardization methodology provides an appealing alternative for multicomponent NMR screening. In general, this novel approach, using standardization by 2H integral, benefits from reduced sample preparation steps and uncertainties, and is recommended in different application areas (purity determination, forensics, pharmaceutical analysis, etc.).}, language = {en} } @article{BurmistrovaSobolevaMonakhova2021, author = {Burmistrova, Natalia A. and Soboleva, Polina M. and Monakhova, Yulia}, title = {Is infrared spectroscopy combined with multivariate analysis a promising tool for heparin authentication?}, series = {Journal of Pharmaceutical and Biomedical Analysis}, volume = {194}, journal = {Journal of Pharmaceutical and Biomedical Analysis}, number = {Article number: 113811}, publisher = {Elsevier}, address = {Amsterdam}, isbn = {0731-7085}, doi = {10.1016/j.jpba.2020.113811}, year = {2021}, abstract = {The investigation of the possibility to determine various characteristics of powder heparin (n = 115) was carried out with infrared spectroscopy. The evaluation of heparin samples included several parameters such as purity grade, distributing company, animal source as well as heparin species (i.e. Na-heparin, Ca-heparin, and heparinoids). Multivariate analysis using principal component analysis (PCA), soft independent modelling of class analogy (SIMCA), and partial least squares - discriminant analysis (PLS-DA) were applied for the modelling of spectral data. Different pre-processing methods were applied to IR spectral data; multiplicative scatter correction (MSC) was chosen as the most relevant. Obtained results were confirmed by nuclear magnetic resonance (NMR) spectroscopy. Good predictive ability of this approach demonstrates the potential of IR spectroscopy and chemometrics for screening of heparin quality. This approach, however, is designed as a screening tool and is not considered as a replacement for either of the methods required by USP and FDA.}, language = {en} } @article{PourshahidiAchtsnichtNambipareecheeetal.2021, author = {Pourshahidi, Ali Mohammad and Achtsnicht, Stefan and Nambipareechee, Mrinal Murali and Offenh{\"a}usser, Andreas and Krause, Hans-Joachim}, title = {Multiplex detection of magnetic beads using offset field dependent frequency mixing magnetic detection}, series = {Sensors}, volume = {21}, journal = {Sensors}, number = {17}, publisher = {MDPI}, address = {Basel}, issn = {1424-8220}, doi = {10.3390/s21175859}, pages = {16 Seiten}, year = {2021}, abstract = {Magnetic immunoassays employing Frequency Mixing Magnetic Detection (FMMD) have recently become increasingly popular for quantitative detection of various analytes. Simultaneous analysis of a sample for two or more targets is desirable in order to reduce the sample amount, save consumables, and save time. We show that different types of magnetic beads can be distinguished according to their frequency mixing response to a two-frequency magnetic excitation at different static magnetic offset fields. We recorded the offset field dependent FMMD response of two different particle types at frequencies ƒ₁ + n⋅ƒ₂, n = 1, 2, 3, 4 with ƒ₁ = 30.8 kHz and ƒ₂ = 63 Hz. Their signals were clearly distinguishable by the locations of the extremes and zeros of their responses. Binary mixtures of the two particle types were prepared with different mixing ratios. The mixture samples were analyzed by determining the best linear combination of the two pure constituents that best resembled the measured signals of the mixtures. Using a quadratic programming algorithm, the mixing ratios could be determined with an accuracy of greater than 14\%. If each particle type is functionalized with a different antibody, multiplex detection of two different analytes becomes feasible.}, language = {en} } @inproceedings{KohlbergerWildKasperetal.2021, author = {Kohlberger, David-Sharif and Wild, Dominik and Kasper, Stefan and Czupalla, Markus}, title = {Modeling and analyses of a thermal passively stabilized LEO/GEO star tracker with embedded phase change material applying the Infused Thermal Solutions (ITS) method}, series = {ICES202: Satellite, Payload, and Instrument Thermal Control}, booktitle = {ICES202: Satellite, Payload, and Instrument Thermal Control}, publisher = {Texas Tech University}, address = {Lubbock, Tex.}, pages = {12 Seiten}, year = {2021}, abstract = {Phase change materials offer a way of storing excess heat and releasing it when it is needed. They can be utilized as a method to control thermal behavior without the need for additional energy. This work focuses on exploring the potential of using phase change materials to passively control the thermal behavior of a star tracker by infusing it with a fitting phase change material. Based on the numerical model of the star trackers thermal behavior using ESATAN-TMS without implemented phase change material, a fitting phase change material for selected orbits is chosen and implemented in the thermal model. The altered thermal behavior of the numerical model after the implementation is analyzed for different amounts of the chosen phase change materials using an ESATAN-based subroutine developed by the FH Aachen. The PCM-modelling-subroutine is explained in the paper ICES-2021-110. The results show that an increasing amount of phase change material increasingly damps temperature oscillations. Using an integral part structure some of the mass increase can be compensated.}, language = {en} } @inproceedings{WildCzupallaFoerstner2021, author = {Wild, Dominik and Czupalla, Markus and F{\"o}rstner, Roger}, title = {Modeling, prediction and test of additive manufactured integral structures with embedded lattice and phase change material applying Infused Thermal Solutions (ITS)}, series = {ICES104: Advances in Thermal Control Technology}, booktitle = {ICES104: Advances in Thermal Control Technology}, publisher = {Texas Tech University}, address = {Lubbock, Tex.}, pages = {12 Seiten}, year = {2021}, abstract = {Infused Thermal Solutions (ITS) introduces a method for passive thermal control to stabilize structural components thermally without active heating and cooling systems, but with phase change material (PCM) for thermal energy storage (TES), in combination with lattice - both embedded in additive manufactured functional structures. In this ITS follow-on paper a thermal model approach and associated predictions are presented, related on the ITS functional breadboards developed at FH Aachen. Predictive TES by PCM is provided by a specially developed ITS PCM subroutine, which is applicable in ESATAN. The subroutine is based on the latent heat storage (LHS) method to numerically embed thermo-physical PCM behavior. Furthermore, a modeling approach is introduced to numerically consider the virtual PCM/lattice nodes within the macro-encapsulated PCM voids of the double wall ITS design. Related on these virtual nodes, in-plane and out-of-plane conductive links are defined. The recent additive manufactured ITS breadboard series are thermally cycled in the thermal vacuum chamber, both with and without embedded PCM. Related on breadboard hardware tests, measurement results are compared with predictions and are subsequently correlated. The results of specific simulations and measurements are presented. Recent predictive results of star tracker analyses are also presented in ICES-2021-106, based on this ITS PCM subroutine.}, language = {en} } @article{Staat2021, author = {Staat, Manfred}, title = {An extension strain type Mohr-Coulomb criterion}, series = {Rock mechanics and rock engineering}, volume = {54}, journal = {Rock mechanics and rock engineering}, number = {12}, publisher = {Springer Nature}, address = {Cham}, issn = {1434-453X}, doi = {10.1007/s00603-021-02608-7}, pages = {6207 -- 6233}, year = {2021}, abstract = {Extension fractures are typical for the deformation under low or no confining pressure. They can be explained by a phenomenological extension strain failure criterion. In the past, a simple empirical criterion for fracture initiation in brittle rock has been developed. In this article, it is shown that the simple extension strain criterion makes unrealistic strength predictions in biaxial compression and tension. To overcome this major limitation, a new extension strain criterion is proposed by adding a weighted principal shear component to the simple criterion. The shear weight is chosen, such that the enriched extension strain criterion represents the same failure surface as the Mohr-Coulomb (MC) criterion. Thus, the MC criterion has been derived as an extension strain criterion predicting extension failure modes, which are unexpected in the classical understanding of the failure of cohesive-frictional materials. In progressive damage of rock, the most likely fracture direction is orthogonal to the maximum extension strain leading to dilatancy. The enriched extension strain criterion is proposed as a threshold surface for crack initiation CI and crack damage CD and as a failure surface at peak stress CP. Different from compressive loading, tensile loading requires only a limited number of critical cracks to cause failure. Therefore, for tensile stresses, the failure criteria must be modified somehow, possibly by a cut-off corresponding to the CI stress. Examples show that the enriched extension strain criterion predicts much lower volumes of damaged rock mass compared to the simple extension strain criterion.}, language = {en} } @article{WeldenJablonskiWegeetal.2021, author = {Welden, Rene and Jablonski, Melanie and Wege, Christina and Keusgen, Michael and Wagner, Patrick Hermann and Wagner, Torsten and Sch{\"o}ning, Michael Josef}, title = {Light-Addressable Actuator-Sensor Platform for Monitoring and Manipulation of pH Gradients in Microfluidics: A Case Study with the Enzyme Penicillinase}, series = {Biosensors}, volume = {11}, journal = {Biosensors}, number = {6}, publisher = {MDPI}, address = {Basel}, issn = {2079-6374}, doi = {10.3390/bios11060171}, pages = {Artikel 171}, year = {2021}, abstract = {The feasibility of light-addressed detection and manipulation of pH gradients inside an electrochemical microfluidic cell was studied. Local pH changes, induced by a light-addressable electrode (LAE), were detected using a light-addressable potentiometric sensor (LAPS) with different measurement modes representing an actuator-sensor system. Biosensor functionality was examined depending on locally induced pH gradients with the help of the model enzyme penicillinase, which had been immobilized in the microfluidic channel. The surface morphology of the LAE and enzyme-functionalized LAPS was studied by scanning electron microscopy. Furthermore, the penicillin sensitivity of the LAPS inside the microfluidic channel was determined with regard to the analyte's pH influence on the enzymatic reaction rate. In a final experiment, the LAE-controlled pH inhibition of the enzyme activity was monitored by the LAPS.}, language = {en} } @article{AkimbekovDigelTastambeketal.2021, author = {Akimbekov, Nuraly S. and Digel, Ilya and Tastambek, Kuanysh T. and Sherelkhan, Dinara K. and Jussupova, Dariya B. and Altynbay, Nazym P.}, title = {Low-rank coal as a source of humic substances for soil amendment and fertility management}, series = {Agriculture}, volume = {11}, journal = {Agriculture}, number = {12}, publisher = {MDPI}, address = {Basel}, issn = {2077-0472}, doi = {10.3390/agriculture11121261}, pages = {25 Seiten}, year = {2021}, abstract = {Humic substances (HS), as important environmental components, are essential to soil health and agricultural sustainability. The usage of low-rank coal (LRC) for energy generation has declined considerably due to the growing popularity of renewable energy sources and gas. However, their potential as soil amendment aimed to maintain soil quality and productivity deserves more recognition. LRC, a highly heterogeneous material in nature, contains large quantities of HS and may effectively help to restore the physicochemical, biological, and ecological functionality of soil. Multiple emerging studies support the view that LRC and its derivatives can positively impact the soil microclimate, nutrient status, and organic matter turnover. Moreover, the phytotoxic effects of some pollutants can be reduced by subsequent LRC application. Broad geographical availability, relatively low cost, and good technical applicability of LRC offer the advantage of easy fulfilling soil amendment and conditioner requirements worldwide. This review analyzes and emphasizes the potential of LRC and its numerous forms/combinations for soil amelioration and crop production. A great benefit would be a systematic investment strategy implicating safe utilization and long-term application of LRC for sustainable agricultural production.}, language = {en} } @article{Kleefeld2021, author = {Kleefeld, Andreas}, title = {The hot spots conjecture can be false: some numerical examples}, series = {Advances in Computational Mathematics}, volume = {47}, journal = {Advances in Computational Mathematics}, publisher = {Springer}, address = {Dordrecht}, issn = {1019-7168}, doi = {10.1007/s10444-021-09911-5}, year = {2021}, abstract = {The hot spots conjecture is only known to be true for special geometries. This paper shows numerically that the hot spots conjecture can fail to be true for easy to construct bounded domains with one hole. The underlying eigenvalue problem for the Laplace equation with Neumann boundary condition is solved with boundary integral equations yielding a non-linear eigenvalue problem. Its discretization via the boundary element collocation method in combination with the algorithm by Beyn yields highly accurate results both for the first non-zero eigenvalue and its corresponding eigenfunction which is due to superconvergence. Additionally, it can be shown numerically that the ratio between the maximal/minimal value inside the domain and its maximal/minimal value on the boundary can be larger than 1 + 10- 3. Finally, numerical examples for easy to construct domains with up to five holes are provided which fail the hot spots conjecture as well.}, language = {en} } @misc{MayntzKeimerTegtmeyeretal.2021, author = {Mayntz, Joscha and Keimer, Jona and Tegtmeyer, Philipp and Dahmann, Peter and Hille, Sebastian and Stumpf, Eike and Fisher, Alex and Dorrington, Graham}, title = {Aerodynamic Investigation on Efficient Inflight Transition of a Propeller from Propulsion to Regeneration Mode}, series = {AIAA SCITECH 2022 Forum}, journal = {AIAA SCITECH 2022 Forum}, publisher = {AIAA}, address = {Reston, Va.}, doi = {10.2514/6.2022-0546}, year = {2021}, abstract = {This paper discusses a new way of inflight power regeneration for electric or hybrid-electric driven general aviation aircraft with one powertrain for both configurations. Three different approaches for the shift from propulsion to regeneration mode are analyzed. Numerical cal-culation and wind tunnel results are compared and show the highest regeneration potential for the "Windmill" approach, where the propeller blades are flipped, and rotation is reversed. A combination of all regeneration approaches for a realistic flight mission is discussed.}, language = {en} }