@masterthesis{Meesters2022, type = {Bachelor Thesis}, author = {Meesters, Elena}, title = {Gestaltung eines h{\"a}uslichen Telemonitoringsystems zur Prognose kardialer Dekompensation}, publisher = {FH Aachen}, address = {Aachen}, pages = {113 Seiten}, year = {2022}, abstract = {Herzinsuffizienz ist eine der h{\"a}ufigsten Herzerkrankungen in Deutschland. Sie ist fortschreitend und nicht heilbar. Der Krankheitsverlauf ist gepr{\"a}gt von pl{\"o}tzlichen, z.T. lebensbedrohlichen Verschlechterungen und Krankenhauseinweisungen, nach denen die Leistung des Herzen vermindert bleibt. Diese Dekompensationen lassen sich bisher im heimischen Umfeld nicht durch Messwerte vorhersehen. Dieses Ger{\"a}t bestimmt die Fl{\"u}ssigkeitsansammlungen in der Lunge, die ein mittelfristiges Symptom einer Dekompensation sind. Außerdem misst es {\"u}ber einen Hautsensor die im Schweiß enthaltene Menge eines Proteins, das bei {\"U}berdehnung des Herzmuskels vermehrt im Blutplasma zu finden ist. So k{\"o}nnen Dekompensationen bis zu zwei Wochen vor einem akuten Ereignis detektiert und behandelt werden. Außerdem gibt es tagesformabh{\"a}ngige Tipps f{\"u}r die Alltagsgestaltung mit der Erkrankung.}, language = {de} } @article{MonakhovaSobolevaFedotovaetal.2022, author = {Monakhova, Yulia and Soboleva, Polina M. and Fedotova, Elena S. and Musina, Kristina T. and Burmistrova, Natalia A.}, title = {Quantum chemical calculations of IR spectra of heparin disaccharide subunits}, series = {Computational and Theoretical Chemistry}, volume = {1217}, journal = {Computational and Theoretical Chemistry}, number = {Article number: 113891}, publisher = {Elsevier}, address = {New York, NY}, isbn = {2210-271X}, doi = {10.1016/j.comptc.2022.113891}, year = {2022}, abstract = {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.}, language = {en} } @article{BurgerLindnerRumpfetal.2022, author = {Burger, Ren{\´e} and Lindner, Simon and Rumpf, Jessica and Do, Xuan Tung and Diehl, Bernd W.K. and Rehahn, Matthias and Monakhova, Yulia and Schulze, Margit}, title = {Benchtop versus high field NMR: Comparable performance found for the molecular weight determination of lignin}, series = {Journal of Pharmaceutical and Biomedical Analysis}, volume = {212}, journal = {Journal of Pharmaceutical and Biomedical Analysis}, number = {Article number: 114649}, publisher = {Elsevier}, address = {New York, NY}, isbn = {0731-7085}, doi = {10.1016/j.jpba.2022.114649}, year = {2022}, abstract = {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.}, language = {en} } @article{MonakhovaDiehl2022, author = {Monakhova, Yulia and Diehl, Bernd W.K.}, title = {Multinuclear NMR screening of pharmaceuticals using standardization by 2H integral of a deuterated solvent}, series = {Journal of Pharmaceutical and Biomedical Analysis}, volume = {209}, journal = {Journal of Pharmaceutical and Biomedical Analysis}, number = {Article number: 114530}, publisher = {Elsevier}, isbn = {0731-7085}, doi = {10.1016/j.jpba.2021.114530}, year = {2022}, abstract = {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.}, language = {en} } @article{LindnerBurgerRutledgeetal.2022, author = {Lindner, Simon and Burger, Ren{\´e} and Rutledge, Douglas N. and Do, Xuan Tung and Rumpf, Jessica and Diehl, Bernd W. K. and Schulze, Margit and Monakhova, Yulia}, title = {Is the calibration transfer of multivariate calibration models between high- and low-field NMR instruments possible? A case study of lignin molecular weight}, series = {Analytical chemistry}, volume = {94}, journal = {Analytical chemistry}, number = {9}, publisher = {ACS Publications}, address = {Washington, DC}, isbn = {1520-6882}, doi = {10.1021/acs.analchem.1c05125}, pages = {3997 -- 4004}, year = {2022}, abstract = {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.}, language = {en} } @inproceedings{AmirBauckhageChircuetal.2022, author = {Amir, Malik and Bauckhage, Christian and Chircu, Alina and Czarnecki, Christian and Knopf, Christian and Piatkowski, Nico and Sultanow, Eldar}, title = {What can we expect from quantum (digital) twins?}, series = {Wirtschaftsinformatik 2022 Proceedings}, booktitle = {Wirtschaftsinformatik 2022 Proceedings}, publisher = {AIS Electronic Library (AISeL)}, pages = {1 -- 14}, year = {2022}, abstract = {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 forevolving 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 classicalcomputing and digital twin concepts with quantum processing. This paperpresents the status quo of research and practice on quantum (digital) twins. It alsodiscuses their potential to create competitive advantage through real-timesimulation of highly complex, interconnected entities that helps companies better address changes in their environment and differentiate their products andservices.}, language = {en} } @inproceedings{BlaneckBornheimGriegeretal.2022, author = {Blaneck, Patrick Gustav and Bornheim, Tobias and Grieger, Niklas and Bialonski, Stephan}, title = {Automatic readability assessment of german sentences with transformer ensembles}, series = {Proceedings of the GermEval 2022 Workshop on Text Complexity Assessment of German Text}, booktitle = {Proceedings of the GermEval 2022 Workshop on Text Complexity Assessment of German Text}, publisher = {Association for Computational Linguistics}, address = {Potsdam}, doi = {10.48550/arXiv.2209.04299}, pages = {57 -- 62}, year = {2022}, abstract = {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.}, language = {en} } @article{Maurischat2022, author = {Maurischat, Andreas}, title = {Algebraic independence of the Carlitz period and its hyperderivatives}, series = {Journal of Number Theory}, volume = {240}, journal = {Journal of Number Theory}, publisher = {Elsevier}, address = {Orlando, Fla.}, issn = {0022-314X}, doi = {10.1016/j.jnt.2022.01.006}, pages = {145 -- 162}, year = {2022}, language = {en} } @article{KotliarOrtnerConradietal.2022, author = {Kotliar, Konstantin and Ortner, Marion and Conradi, Anna and Hacker, Patricia and Hauser, Christine and G{\"u}nthner, Roman and Moser, Michaela and Muggenthaler, Claudia and Diehl-Schmid, Janine and Priller, Josef and Schmaderer, Christoph and Grimmer, Timo}, title = {Altered retinal cerebral vessel oscillation frequencies in Alzheimer's disease compatible with impaired amyloid clearance}, series = {Neurobiology of Aging}, volume = {120}, journal = {Neurobiology of Aging}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0197-4580}, doi = {10.1016/j.neurobiolaging.2022.08.012}, pages = {117 -- 127}, year = {2022}, abstract = {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.}, language = {en} } @article{ColomboDriraFrotscheretal.2022, author = {Colombo, Daniele and Drira, Slah and Frotscher, Ralf and Staat, Manfred}, title = {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}, series = {International Journal for Numerical Methods in Engineering}, volume = {124}, journal = {International Journal for Numerical Methods in Engineering}, number = {2}, publisher = {Wiley}, address = {Chichester}, issn = {1097-0207}, doi = {10.1002/nme.7126}, pages = {402 -- 433}, year = {2022}, abstract = {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.}, language = {en} }