@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{SchneiderSchwabedalBialonski2022, author = {Schneider, Jules and Schwabedal, Justus T. C. and Bialonski, Stephan}, title = {Schlafspindeln - Funktion, Detektion und Nutzung als Biomarker f{\"u}r die psychiatrische Diagnostik}, series = {Der Nervenarzt}, journal = {Der Nervenarzt}, publisher = {Springer}, address = {Berlin, Heidelberg}, issn = {1433-0407}, doi = {10.1007/s00115-022-01340-z}, pages = {1 -- 8}, year = {2022}, abstract = {Hintergrund: Die Schlafspindel ist ein Graphoelement des Elektroenzephalogramms (EEG), das im Leicht- und Tiefschlaf beobachtet werden kann. Ver{\"a}nderungen der Spindelaktivit{\"a}t wurden f{\"u}r verschiedene psychiatrische Erkrankungen beschrieben. Schlafspindeln zeigen aufgrund ihrer relativ konstanten Eigenschaften Potenzial als Biomarker in der psychiatrischen Diagnostik. Methode: Dieser Beitrag liefert einen {\"U}berblick {\"u}ber den Stand der Wissenschaft zu Eigenschaften und Funktionen der Schlafspindeln sowie {\"u}ber beschriebene Ver{\"a}nderungen der Spindelaktivit{\"a}t bei psychiatrischen Erkrankungen. Verschiedene methodische Ans{\"a}tze und Ausblicke zur Spindeldetektion werden hinsichtlich deren Anwendungspotenzial in der psychiatrischen Diagnostik erl{\"a}utert. Ergebnisse und Schlussfolgerung: W{\"a}hrend Ver{\"a}nderungen der Spindelaktivit{\"a}t bei psychiatrischen Erkrankungen beschrieben wurden, ist deren exaktes Potenzial f{\"u}r die psychiatrische Diagnostik noch nicht ausreichend erforscht. Diesbez{\"u}glicher Erkenntnisgewinn wird in der Forschung gegenw{\"a}rtig durch ressourcenintensive und fehleranf{\"a}llige Methoden zur manuellen oder automatisierten Spindeldetektion ausgebremst. Neuere Detektionsans{\"a}tze, die auf Deep-Learning-Verfahren basieren, k{\"o}nnten die Schwierigkeiten bisheriger Detektionsmethoden {\"u}berwinden und damit neue M{\"o}glichkeiten f{\"u}r die praktisch}, language = {de} } @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} } @article{MuellerSeginWeigandetal.2022, author = {Mueller, Tobias and Segin, Alexander and Weigand, Christoph and Schmitt, Robert H.}, title = {Feature selection for measurement models}, series = {International journal of quality \& reliability management}, journal = {International journal of quality \& reliability management}, number = {Vol. ahead-of-print, No. ahead-of-print.}, publisher = {Emerald Group Publishing Limited}, address = {Bingley}, issn = {0265-671X}, doi = {10.1108/IJQRM-07-2021-0245}, year = {2022}, abstract = {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.}, language = {en} } @article{DitzhausGaigall2022, author = {Ditzhaus, Marc and Gaigall, Daniel}, title = {Testing marginal homogeneity in Hilbert spaces with applications to stock market returns}, series = {Test}, volume = {2022}, journal = {Test}, number = {31}, publisher = {Springer}, issn = {1863-8260}, doi = {10.1007/s11749-022-00802-5}, pages = {749 -- 770}, year = {2022}, abstract = {This paper considers a paired data framework and discusses the question of marginal homogeneity of bivariate high-dimensional or functional data. The related testing problem can be endowed into a more general setting for paired random variables taking values in a general Hilbert space. To address this problem, a Cram{\´e}r-von-Mises type test statistic is applied and a bootstrap procedure is suggested to obtain critical values and finally a consistent test. The desired properties of a bootstrap test can be derived that are asymptotic exactness under the null hypothesis and consistency under alternatives. Simulations show the quality of the test in the finite sample case. A possible application is the comparison of two possibly dependent stock market returns based on functional data. The approach is demonstrated based on historical data for different stock market indices.}, language = {en} } @article{WeldenSeverinsPoghossianetal.2022, author = {Welden, Melanie and Severins, Robin and Poghossian, Arshak and Wege, Christina and Bongaerts, Johannes and Siegert, Petra and Keusgen, Michael and Sch{\"o}ning, Michael Josef}, title = {Detection of acetoin and diacetyl by a tobacco mosaic virus-assisted field-effect biosensor}, series = {Chemosensors}, volume = {10}, journal = {Chemosensors}, number = {6}, publisher = {MDPI}, address = {Basel}, issn = {2227-9040}, doi = {10.3390/chemosensors10060218}, pages = {Artikel 218}, year = {2022}, abstract = {Acetoin and diacetyl have a major impact on the flavor of alcoholic beverages such as wine or beer. Therefore, their measurement is important during the fermentation process. Until now, gas chromatographic techniques have typically been applied; however, these require expensive laboratory equipment and trained staff, and do not allow for online monitoring. In this work, a capacitive electrolyte-insulator-semiconductor sensor modified with tobacco mosaic virus (TMV) particles as enzyme nanocarriers for the detection of acetoin and diacetyl is presented. The enzyme acetoin reductase from Alkalihalobacillus clausii DSM 8716ᵀ is immobilized via biotin-streptavidin affinity, binding to the surface of the TMV particles. The TMV-assisted biosensor is electrochemically characterized by means of leakage-current, capacitance-voltage, and constant capacitance measurements. In this paper, the novel biosensor is studied regarding its sensitivity and long-term stability in buffer solution. Moreover, the TMV-assisted capacitive field-effect sensor is applied for the detection of diacetyl for the first time. The measurement of acetoin and diacetyl with the same sensor setup is demonstrated. Finally, the successive detection of acetoin and diacetyl in buffer and in diluted beer is studied by tuning the sensitivity of the biosensor using the pH value of the measurement solution.}, language = {en} } @article{ThiebesKleinZingsheimetal.2022, author = {Thiebes, Anja Lena and Klein, Sarah and Zingsheim, Jonas and M{\"o}ller, Georg H. and G{\"u}rzing, Stefanie and Reddemann, Manuel A. and Behbahani, Mehdi and Cornelissen, Christian G.}, title = {Effervescent atomizer as novel cell spray technology to decrease the gas-to-liquid ratio}, series = {pharmaceutics}, volume = {14}, journal = {pharmaceutics}, number = {11}, publisher = {MDPI}, address = {Basel}, doi = {10.3390/pharmaceutics14112421}, pages = {Artikel 2421}, year = {2022}, abstract = {Cell spraying has become a feasible application method for cell therapy and tissue engineering approaches. Different devices have been used with varying success. Often, twin-fluid atomizers are used, which require a high gas velocity for optimal aerosolization characteristics. To decrease the amount and velocity of required air, a custom-made atomizer was designed based on the effervescent principle. Different designs were evaluated regarding spray characteristics and their influence on human adipose-derived mesenchymal stromal cells. The arithmetic mean diameters of the droplets were 15.4-33.5 µm with decreasing diameters for increasing gas-to-liquid ratios. The survival rate was >90\% of the control for the lowest gas-to-liquid ratio. For higher ratios, cell survival decreased to approximately 50\%. Further experiments were performed with the design, which had shown the highest survival rates. After seven days, no significant differences in metabolic activity were observed. The apoptosis rates were not influenced by aerosolization, while high gas-to-liquid ratios caused increased necrosis levels. Tri-lineage differentiation potential into adipocytes, chondrocytes, and osteoblasts was not negatively influenced by aerosolization. Thus, the effervescent aerosolization principle was proven suitable for cell applications requiring reduced amounts of supplied air. This is the first time an effervescent atomizer was used for cell processing.}, language = {en} } @article{WeldenPoghossianVahidpouretal.2022, author = {Welden, Melanie and Poghossian, Arshak and Vahidpour, Farnoosh and Wendlandt, Tim and Keusgen, Michael and Wege, Christina and Sch{\"o}ning, Michael Josef}, title = {Towards multi-analyte detection with field-effect capacitors modified with tobacco mosaic virus bioparticles as enzyme nanocarriers}, series = {Biosensors}, volume = {12}, journal = {Biosensors}, number = {1}, publisher = {MDPI}, address = {Basel}, issn = {2079-6374}, doi = {10.3390/bios12010043}, pages = {Artikel 43}, year = {2022}, abstract = {Utilizing an appropriate enzyme immobilization strategy is crucial for designing enzyme-based biosensors. Plant virus-like particles represent ideal nanoscaffolds for an extremely dense and precise immobilization of enzymes, due to their regular shape, high surface-to-volume ratio and high density of surface binding sites. In the present work, tobacco mosaic virus (TMV) particles were applied for the co-immobilization of penicillinase and urease onto the gate surface of a field-effect electrolyte-insulator-semiconductor capacitor (EISCAP) with a p-Si-SiO₂-Ta₂O₅ layer structure for the sequential detection of penicillin and urea. The TMV-assisted bi-enzyme EISCAP biosensor exhibited a high urea and penicillin sensitivity of 54 and 85 mV/dec, respectively, in the concentration range of 0.1-3 mM. For comparison, the characteristics of single-enzyme EISCAP biosensors modified with TMV particles immobilized with either penicillinase or urease were also investigated. The surface morphology of the TMV-modified Ta₂O₅-gate was analyzed by scanning electron microscopy. Additionally, the bi-enzyme EISCAP was applied to mimic an XOR (Exclusive OR) enzyme logic gate.}, language = {en} } @article{ZhantlessovaSavitskayaKistaubayevaetal.2022, author = {Zhantlessova, Sirina and Savitskaya, Irina and Kistaubayeva, Aida and Ignatova, Ludmila and Talipova, Aizhan and Pogrebnjak, Alexander and Digel, Ilya}, title = {Advanced "Green" prebiotic composite of bacterial cellulose/pullulan based on synthetic biology-powered microbial coculture strategy}, series = {Polymers}, volume = {14}, journal = {Polymers}, number = {15}, publisher = {MDPI}, address = {Basel}, issn = {2073-4360}, doi = {10.3390/polym14153224}, pages = {Artikel 3224}, year = {2022}, abstract = {Bacterial cellulose (BC) is a biopolymer produced by different microorganisms, but in biotechnological practice, Komagataeibacter xylinus is used. The micro- and nanofibrillar structure of BC, which forms many different-sized pores, creates prerequisites for the introduction of other polymers into it, including those synthesized by other microorganisms. The study aims to develop a cocultivation system of BC and prebiotic producers to obtain BC-based composite material with prebiotic activity. In this study, pullulan (PUL) was found to stimulate the growth of the probiotic strain Lactobacillus rhamnosus GG better than the other microbial polysaccharides gellan and xanthan. BC/PUL biocomposite with prebiotic properties was obtained by cocultivation of Komagataeibacter xylinus and Aureobasidium pullulans, BC and PUL producers respectively, on molasses medium. The inclusion of PUL in BC is proved gravimetrically by scanning electron microscopy and by Fourier transformed infrared spectroscopy. Cocultivation demonstrated a composite effect on the aggregation and binding of BC fibers, which led to a significant improvement in mechanical properties. The developed approach for "grafting" of prebiotic activity on BC allows preparation of environmentally friendly composites of better quality.}, language = {en} } @article{VahidpourAlghazaliAkcaetal.2022, author = {Vahidpour, Farnoosh and Alghazali, Yousef H. M. and Akca, Sevilay and Hommes, Gregor and Sch{\"o}ning, Michael Josef}, title = {An Enzyme-Based Interdigitated Electrode-Type Biosensor for Detecting Low Concentrations of H₂O₂ Vapor/Aerosol}, series = {Chemosensors}, volume = {10}, journal = {Chemosensors}, number = {6}, publisher = {MDPI}, address = {Basel}, issn = {2227-9040}, doi = {10.3390/chemosensors10060202}, pages = {Arikel 202}, year = {2022}, abstract = {This work introduces a novel method for the detection of H₂O₂ vapor/aerosol of low concentrations, which is mainly applied in the sterilization of equipment in medical industry. Interdigitated electrode (IDE) structures have been fabricated by means of microfabrication techniques. A differential setup of IDEs was prepared, containing an active sensor element (active IDE) and a passive sensor element (passive IDE), where the former was immobilized with an enzymatic membrane of horseradish peroxidase that is selective towards H₂O₂. Changes in the IDEs' capacitance values (active sensor element versus passive sensor element) under H₂O₂ vapor/aerosol atmosphere proved the detection in the concentration range up to 630 ppm with a fast response time (<60 s). The influence of relative humidity was also tested with regard to the sensor signal, showing no cross-sensitivity. The repeatability assessment of the IDE biosensors confirmed their stable capacitive signal in eight subsequent cycles of exposure to H₂O₂ vapor/aerosol. Room-temperature detection of H₂O₂ vapor/aerosol with such miniaturized biosensors will allow a future three-dimensional, flexible mapping of aseptic chambers and help to evaluate sterilization assurance in medical industry.}, language = {en} }