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 -