@article{ButenwegMarinkovicPhlippetal.2022, author = {Butenweg, Christoph and Marinkovic, Marko and Phlipp, Michel and Lins, Robin and Renaut, Philipp}, title = {Isolierung und BIM-basiertes Bauwerksmonitoring des neuen Geb{\"a}udekomplexes f{\"u}r das BioSense-Institut in Novi Sad, Serbien}, series = {Bauingenieur}, volume = {97}, journal = {Bauingenieur}, number = {6}, editor = {Haghsheno, Shervin}, publisher = {VDI Fachmedien}, address = {D{\"u}sseldorf}, issn = {1436-4867}, doi = {10.37544/0005-6650-2022-06-28}, pages = {S3 -- S5}, year = {2022}, abstract = {Im Norden von Serbien erfolgt in Novi Sad der Neubau eines modernen Forschungsgeb{\"a}udes f{\"u}r das BioSense-Institut mit finanzieller Unterst{\"u}tzung durch die Eu-rop{\"a}ische Union. Der Geb{\"a}udeteil mit Laboren wird zum Schutz und zur Sicherstellung des reibungslosen Betriebs der sensiblen und kapitalintensiven technischen Einbauten mit ei-ner Erdbebenisolierung mit integrierter K{\"o}rperschallisolation versehen. Zus{\"a}tzlich wird der entkoppelte Laborteil des For-schungsgeb{\"a}udes mit einem BIM-basierten Bauwerksmonito-ring versehen, um {\"A}nderungen des Geb{\"a}udezustands jederzeit abfragen und beurteilen zu k{\"o}nnen.}, language = {de} } @article{MorandiButenwegBreisetal.2022, author = {Morandi, Paolo and Butenweg, Christoph and Breis, Khaled and Beyer, Katrin and Magenes, Guido}, title = {Latest findings on the behaviour factor q for the seismic design of URM buildings}, series = {Bulletin of Earthquake Engineering}, volume = {20}, journal = {Bulletin of Earthquake Engineering}, number = {11}, editor = {Ansal, Atilla}, publisher = {Springer Nature}, address = {Cham}, issn = {1573-1456}, doi = {10.1007/s10518-022-01419-7}, pages = {5797 -- 5848}, year = {2022}, abstract = {Recent earthquakes as the 2012 Emilia earthquake sequence showed that recently built unreinforced masonry (URM) buildings behaved much better than expected and sustained, despite the maximum PGA values ranged between 0.20-0.30 g, either minor damage or structural damage that is deemed repairable. Especially low-rise residential and commercial masonry buildings with a code-conforming seismic design and detailing behaved in general very well without substantial damages. The low damage grades of modern masonry buildings that was observed during this earthquake series highlighted again that codified design procedures based on linear analysis can be rather conservative. 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. These q-factors are derived for low-rise URM buildings with rigid diaphragms which represent recent construction practise 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. Furthermore, considerations on the behaviour factor component due to other sources of overstrength in masonry buildings are presented. As a result of the investigations, rationally based values of the behaviour factor q to be used in linear analyses in the range of 2.0-3.0 are proposed.}, language = {en} } @article{Timme2022, author = {Timme, Michael}, title = {Beweislast beim gutgl{\"a}ubigen Erwerb eines Kraftfahrzeugs ohne Erhalt der Zulassungsbescheinigung Teil II — Zugleich eine Besprechung von BGH, Urt. v. 23.9.2022 - V ZR 148/21, MDR 2022, 1542}, series = {Monatsschrift f{\"u}r Deutsches Recht}, volume = {77}, journal = {Monatsschrift f{\"u}r Deutsches Recht}, number = {1}, publisher = {Verlag Dr. Otto Schmidt}, address = {K{\"o}ln}, issn = {0340-1812}, doi = {doi.org/10.9785/mdtr-2023-770102}, pages = {r5 -- r7}, year = {2022}, abstract = {Im Handel mit Kraftfahrzeugen geh{\"o}ren Aspekte des gutgl{\"a}ubigen Erwerbs zu den beinahe allt{\"a}glichen Standardproblemen. Der BGH f{\"u}gt in seiner Entscheidung v. 23.9.2022-VZR148/21, MDR 2022, 1541 diesem im Detail breit gef{\"a}cherten Themenfeld einen weiteren Mosaikstein hinzu: Der Erwerber erhielt das verkaufte Kfz ohne {\"U}bergabe einer Zulassungsbescheinigung Teil II, behauptet aber, diese Bescheinigung sei dem vom ihm eingeschalteten Vermittler bei Erwerb (als F{\"a}lschung) vorgelegt worden. Tats{\"a}chlich befand sich das Original durchg{\"a}ngig beim wahren Eigent{\"u}mer, der nunmehr Herausgabe des Fahrzeugs verlangt. Der BGH sch{\"u}tzt in dieser Gestaltung im Ergebnis den Erwerber. Die Entscheidung ist in mehrfacher Hinsicht bemerkenswert.}, language = {de} } @article{MarinkovićButenweg2022, author = {Marinković, Marko and Butenweg, Christoph}, title = {Experimental testing of decoupled masonry infills with steel anchors for out-of-plane support under combined in-plane and out-of-plane seismic loading}, series = {Construction and Building Materials}, volume = {318}, journal = {Construction and Building Materials}, number = {1}, editor = {Ford, Michael C.}, publisher = {Elsevier}, address = {Amsterdam}, issn = {1879-0526}, doi = {10.1016/j.conbuildmat.2021.126041}, year = {2022}, abstract = {Because of simple construction process, high energy efficiency, significant fire resistance and excellent sound isolation, masonry infilled reinforced concrete (RC) frame structures are very popular in most of the countries in the world, as well as in seismic active areas. However, many RC frame structures with masonry infills were seriously damaged during earthquake events, as the traditional infills are generally constructed with direct contact to the RC frame which brings undesirable infill/frame interaction. This interaction leads to the activation of the equivalent diagonal strut in the infill panel, due to the RC frame deformation, and combined with seismically induced loads perpendicular to the infill panel often causes total collapses of the masonry infills and heavy damages to the RC frames. This fact was the motivation for developing different approaches for improving the behaviour of masonry infills, where infill isolation (decoupling) from the frame has been more intensively studied in the last decade. In-plane isolation of the infill wall reduces infill activation, but causes the need for additional measures to restrain out-of-plane movements. This can be provided by installing steel anchors, as proposed by some researchers. Within the framework of European research project INSYSME (Innovative Systems for Earthquake Resistant Masonry Enclosures in Reinforced Concrete Buildings) the system based on a use of elastomers for in-plane decoupling and steel anchors for out-of-plane restrain was tested. This constructive solution was tested and deeply investigated during the experimental campaign where traditional and decoupled masonry infilled RC frames with anchors were subjected to separate and combined in-plane ‬and out-of-plane loading. Based on a detailed evaluation and comparison of the test results, the performance and effectiveness of the developed system are illustrated.}, language = {en} } @article{RossiWinandsButenweg2022, author = {Rossi, Leonardo and Winands, Mark H. M. and Butenweg, Christoph}, title = {Monte Carlo Tree Search as an intelligent search tool in structural design problems}, series = {Engineering with Computers : An International Journal for Simulation-Based Engineering}, volume = {38}, journal = {Engineering with Computers : An International Journal for Simulation-Based Engineering}, number = {4}, editor = {Zhang, Jessica}, publisher = {Springer Nature}, address = {Cham}, issn = {1435-5663}, doi = {10.1007/s00366-021-01338-2}, pages = {3219 -- 3236}, year = {2022}, abstract = {Monte Carlo Tree Search (MCTS) is a search technique that in the last decade emerged as a major breakthrough for Artificial Intelligence applications regarding board- and video-games. In 2016, AlphaGo, an MCTS-based software agent, outperformed the human world champion of the board game Go. This game was for long considered almost infeasible for machines, due to its immense search space and the need for a long-term strategy. Since this historical success, MCTS is considered as an effective new approach for many other scientific and technical problems. Interestingly, civil structural engineering, as a discipline, offers many tasks whose solution may benefit from intelligent search and in particular from adopting MCTS as a search tool. In this work, we show how MCTS can be adapted to search for suitable solutions of a structural engineering design problem. The problem consists of choosing the load-bearing elements in a reference reinforced concrete structure, so to achieve a set of specific dynamic characteristics. In the paper, we report the results obtained by applying both a plain and a hybrid version of single-agent MCTS. The hybrid approach consists of an integration of both MCTS and classic Genetic Algorithm (GA), the latter also serving as a term of comparison for the results. The study's outcomes may open new perspectives for the adoption of MCTS as a design tool for civil engineers.}, 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{GaigallGerstenbergTrinh2022, author = {Gaigall, Daniel and Gerstenberg, Julian and Trinh, Thi Thu Ha}, title = {Empirical process of concomitants for partly categorial data and applications in statistics}, series = {Bernoulli}, volume = {28}, journal = {Bernoulli}, number = {2}, publisher = {International Statistical Institute}, address = {Den Haag, NL}, issn = {1573-9759}, doi = {10.3150/21-BEJ1367}, pages = {803 -- 829}, year = {2022}, abstract = {On the basis of independent and identically distributed bivariate random vectors, where the components are categorial and continuous variables, respectively, the related concomitants, also called induced order statistic, are considered. The main theoretical result is a functional central limit theorem for the empirical process of the concomitants in a triangular array setting. A natural application is hypothesis testing. An independence test and a two-sample test are investigated in detail. The fairly general setting enables limit results under local alternatives and bootstrap samples. For the comparison with existing tests from the literature simulation studies are conducted. The empirical results obtained confirm the theoretical findings.}, language = {en} } @article{BaringhausGaigall2022, author = {Baringhaus, Ludwig and Gaigall, Daniel}, title = {A goodness-of-fit test for the compound Poisson exponential model}, series = {Journal of Multivariate Analysis}, volume = {195}, journal = {Journal of Multivariate Analysis}, number = {Article 105154}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0047-259X}, doi = {10.1016/j.jmva.2022.105154}, year = {2022}, abstract = {On the basis of bivariate data, assumed to be observations of independent copies of a random vector (S,N), we consider testing the hypothesis that the distribution of (S,N) belongs to the parametric class of distributions that arise with the compound Poisson exponential model. Typically, this model is used in stochastic hydrology, with N as the number of raindays, and S as total rainfall amount during a certain time period, or in actuarial science, with N as the number of losses, and S as total loss expenditure during a certain time period. The compound Poisson exponential model is characterized in the way that a specific transform associated with the distribution of (S,N) satisfies a certain differential equation. Mimicking the function part of this equation by substituting the empirical counterparts of the transform we obtain an expression the weighted integral of the square of which is used as test statistic. We deal with two variants of the latter, one of which being invariant under scale transformations of the S-part by fixed positive constants. Critical values are obtained by using a parametric bootstrap procedure. The asymptotic behavior of the tests is discussed. A simulation study demonstrates the performance of the tests in the finite sample case. The procedure is applied to rainfall data and to an actuarial dataset. A multivariate extension is also discussed.}, language = {en} } @article{TranTrinhDaoetal.2022, author = {Tran, Ngoc Trinh and Trinh, Tu Luc and Dao, Ngoc Tien and Giap, Van Tan and Truong, Manh Khuyen and Dinh, Thuy Ha and Staat, Manfred}, title = {FEM shakedown analysis of structures under random strength with chance constrained programming}, series = {Vietnam Journal of Mechanics}, volume = {44}, journal = {Vietnam Journal of Mechanics}, number = {4}, publisher = {Vietnam Academy of Science and Technology (VAST)}, issn = {0866-7136}, doi = {10.15625/0866-7136/17943}, pages = {459 -- 473}, year = {2022}, abstract = {Direct methods, comprising limit and shakedown analysis, are a branch of computational mechanics. They play a significant role in mechanical and civil engineering design. The concept of direct methods aims to determine the ultimate load carrying capacity of structures beyond the elastic range. In practical problems, the direct methods lead to nonlinear convex optimization problems with a large number of variables and constraints. If strength and loading are random quantities, the shakedown analysis can be formulated as stochastic programming problem. In this paper, a method called chance constrained programming is presented, which is an effective method of stochastic programming to solve shakedown analysis problems under random conditions of strength. In this study, the loading is deterministic, and the strength is a normally or lognormally distributed variable.}, language = {en} } @article{RoethenbacherCesariDoppleretal.2022, author = {R{\"o}thenbacher, Annika and Cesari, Matteo and Doppler, Christopher E.J. and Okkels, Niels and Willemsen, Nele and Sembowski, Nora and Seger, Aline and Lindner, Marie and Brune, Corinna and Stefani, Ambra and H{\"o}gl, Birgit and Bialonski, Stephan and Borghammer, Per and Fink, Gereon R. and Schober, Martin and Sommerauer, Michael}, title = {RBDtector: an open-source software to detect REM sleep without atonia according to visual scoring criteria}, series = {Scientific Reports}, volume = {12}, journal = {Scientific Reports}, number = {Article number: 20886}, publisher = {Springer Nature}, address = {London}, issn = {2045-2322}, doi = {10.1038/s41598-022-25163-9}, pages = {1 -- 14}, year = {2022}, abstract = {REM sleep without atonia (RSWA) is a key feature for the diagnosis of rapid eye movement (REM) sleep behaviour disorder (RBD). We introduce RBDtector, a novel open-source software to score RSWA according to established SINBAR visual scoring criteria. We assessed muscle activity of the mentalis, flexor digitorum superficialis (FDS), and anterior tibialis (AT) muscles. RSWA was scored manually as tonic, phasic, and any activity by human scorers as well as using RBDtector in 20 subjects. Subsequently, 174 subjects (72 without RBD and 102 with RBD) were analysed with RBDtector to show the algorithm's applicability. We additionally compared RBDtector estimates to a previously published dataset. RBDtector showed robust conformity with human scorings. The highest congruency was achieved for phasic and any activity of the FDS. Combining mentalis any and FDS any, RBDtector identified RBD subjects with 100\% specificity and 96\% sensitivity applying a cut-off of 20.6\%. Comparable performance was obtained without manual artefact removal. RBD subjects also showed muscle bouts of higher amplitude and longer duration. RBDtector provides estimates of tonic, phasic, and any activity comparable to human scorings. RBDtector, which is freely available, can help identify RBD subjects and provides reliable RSWA metrics.}, 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{RuebbelkeVoegeleGrajewskietal.2022, author = {R{\"u}bbelke, Dirk and V{\"o}gele, Stefan and Grajewski, Matthias and Zobel, Luzy}, title = {Hydrogen-based steel production and global climate protection: An empirical analysis of the potential role of a European cross border adjustment mechanism}, series = {Journal of Cleaner Production}, volume = {380}, journal = {Journal of Cleaner Production}, number = {Part 2, Art. Nr.:135040}, publisher = {Elsevier}, issn = {0959-6526}, doi = {10.1016/j.jclepro.2022.135040}, year = {2022}, abstract = {The European Union's aim to become climate neutral by 2050 necessitates ambitious efforts to reduce carbon emissions. Large reductions can be attained particularly in energy intensive sectors like iron and steel. In order to prevent the relocation of such industries outside the EU in the course of tightening environmental regulations, the establishment of a climate club jointly with other large emitters and alternatively the unilateral implementation of an international cross-border carbon tax mechanism are proposed. This article focuses on the latter option choosing the steel sector as an example. In particular, we investigate the financial conditions under which a European cross border mechanism is capable to protect hydrogen-based steel production routes employed in Europe against more polluting competition from abroad. By using a floor price model, we assess the competitiveness of different steel production routes in selected countries. We evaluate the climate friendliness of steel production on the basis of specific GHG emissions. In addition, we utilize an input-output price model. It enables us to assess impacts of rising cost of steel production on commodities using steel as intermediates. Our results raise concerns that a cross-border tax mechanism will not suffice to bring about competitiveness of hydrogen-based steel production in Europe because the cost tends to remain higher than the cost of steel production in e.g. China. Steel is a classic example for a good used mainly as intermediate for other products. Therefore, a cross-border tax mechanism for steel will increase the price of products produced in the EU that require steel as an input. This can in turn adversely affect competitiveness of these sectors. Hence, the effects of higher steel costs on European exports should be borne in mind and could require the cross-border adjustment mechanism to also subsidize exports.}, language = {en} } @article{KindmannKrausLaumannetal.2022, author = {Kindmann, Rolf and Kraus, Matthias and Laumann, J{\"o}rg and Vette, Jan}, title = {Verallgemeinerte Berechnungsmethode f{\"u}r in Beton eingespannte Stahlprofile - Einspanntiefen, Tragf{\"a}higkeitsnachweise und Bemessungshilfen}, series = {Stahlbau}, volume = {93}, journal = {Stahlbau}, number = {Early View}, publisher = {Ernst \& Sohn GmbH}, address = {Berlin}, issn = {1437-1049}, doi = {10.1002/stab.202200024}, pages = {1 -- 25}, year = {2022}, abstract = {St{\"u}tzen und Tr{\"a}ger aus Stahlprofilen k{\"o}nnen in Fundamente oder W{\"a}nde aus Stahlbeton einbetoniert werden. Diese Anschl{\"u}sse wirken in der Regel wie Einspannungen, die eine ausreichende Einspanntiefe erfordern. Im Folgenden wird eine verallgemeinerte Berechnungsmethode f{\"u}r in Stahlbetonkonstruktionen eingespannte Stahlprofile aus gewalzten I-Profilen, geschweißten I-Profilen, runden Hohlprofilen, eckigen Hohlprofilen und einzelligen Kastenquerschnitten vorgestellt. F{\"u}r Beanspruchungen infolge einachsiger Biegung um die starke und schwache Profilachse werden der profilabh{\"a}ngige Ansatz der Betondruckspannungen im Einspannbereich und die Ermittlung der Einspanntiefe behandelt. Unter Ber{\"u}cksichtigung der Normalkraft werden an den maßgebenden Stellen Tragf{\"a}higkeitsnachweise f{\"u}r die Stahlprofile gef{\"u}hrt. Als Erg{\"a}nzung zu den Berechnungsformeln werden Bemessungshilfen zur Verf{\"u}gung gestellt, die die Wahl der mitwirkenden Breiten und der Einspanntiefen erleichtert.}, language = {de} } @article{EmigHebelSchwark2022, author = {Emig, J. and Hebel, Christoph and Schwark, A.}, title = {Einsatzbereiche f{\"u}r Verkehrsnachfragemodelle}, series = {Straßenverkehrstechnik}, volume = {66}, journal = {Straßenverkehrstechnik}, number = {10}, publisher = {Kirschbaum Verlag GmbH}, address = {Bonn}, issn = {0039-2219}, doi = {10.53184/SVT10-2022-2}, pages = {727 -- 736}, year = {2022}, abstract = {In der Praxis bestehen vielf{\"a}ltige Einsatzbereiche f{\"u}r Verkehrsnachfragemodelle. Mit ihnen k{\"o}nnen Kenngr{\"o}ßen des Verkehrsangebots und der Verkehrsnachfrage f{\"u}r den heutigen Zustand wie auch f{\"u}r zuk{\"u}nftige Zust{\"a}nde bereitgestellt werden, um so die Grundlagen f{\"u}r verkehrsplanerische Entscheidungen zu liefern. Die neuen „Empfehlungen zum Einsatz von Verkehrsnachfragemodellen f{\"u}r den Personenverkehr" (EVNM-PV) (FGSV 2022) veranschaulichen anhand von typischen Planungsaufgaben, welche differenzierten Anforderungen daraus f{\"u}r die Modellkonzeption und -erstellung resultieren. Vor dem Hintergrund der konkreten Aufgabenstellung sowie deren spezifischer planerischer Anforderungen bildet die abzuleitende Modellspezifikation die verabredete Grundlage zwischen Auftraggeber und Modellersteller f{\"u}r die konkrete inhaltliche, fachliche Ausgestaltung des Verkehrsmodells.}, language = {de} } @article{HahnHebelManz2022, author = {Hahn, Geogr W. and Hebel, Christoph and Manz, W.}, title = {Die neuen Empfehlungen f{\"u}r Verkehrsnachfragemodellierung im Personenverkehr}, series = {Straßenverkehrstechnik}, volume = {66}, journal = {Straßenverkehrstechnik}, number = {10}, publisher = {Kirschbaum Verlag GmbH}, address = {Bonn}, issn = {0039-2219}, doi = {10.53184/SVT10-2022-1}, pages = {721 -- 726}, year = {2022}, abstract = {Die neu erschienenen „Empfehlungen zum Einsatz von Verkehrsnachfragemodellen f{\"u}r den Personenverkehr" liefern erstmals als Empfehlungspapier der Forschungsgesellschaft f{\"u}r Straßen- und Verkehrswesen einen umfassenden {\"U}berblick zu den verschiedenen Aspekten der Modellierung und geben dem Fachplaner konkrete Hilfestellung f{\"u}r die Konzeption von Nachfragemodellen. Das Empfehlungspapier zielt unter anderem darauf ab, die Erwartungen und das Anspruchsniveau in Hinblick auf Sachgerechtigkeit der Modelle, die erzielbare Modellqualit{\"a}t und den Detaillierungsgrad der Modellaussagen zu harmonisieren.}, 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} } @article{EggertKreuzer2022, author = {Eggert, Mathias and Kreuzer, Vincent}, title = {Sprachsteuerung im Gesundheitswesen - Anforderungen und Auswahl geeigneter Anbieter}, series = {HMD Praxis der Wirtschaftsinformatik}, volume = {59}, journal = {HMD Praxis der Wirtschaftsinformatik}, publisher = {Springer Vieweg}, address = {Wiesbaden}, isbn = {2198-2775}, issn = {1436-3011}, doi = {10.1365/s40702-022-00919-z}, pages = {1640 -- 1652}, year = {2022}, abstract = {Das Gesundheitswesen ist konfrontiert mit steigenden Kosten und einer immer schwieriger werdenden Personalsituation. Zeitgleich versprechen moderne Sprachsteuerungssysteme Prozesse in Arztpraxen und Krankenh{\"a}usern zu verschlanken und Vorg{\"a}nge zu beschleunigen. Dennoch wird derzeit der Einsatz von Sprachsteuerungssystemen in Arztpraxen oder Krankenh{\"a}usern nur selten beobachtet, was auch an den besonders strengen Datenschutzauflagen der Datenschutzgrundverordnung (DSGVO) liegt. Dar{\"u}ber hinaus wirft die niedrige Nutzungsrate die Frage nach den konkreten Anforderungen und ihrer Umsetzbarkeit auf, was durch den vorliegenden Beitrag adressiert wird, indem die Ergebnisse von Interviews mit acht medizinischen Fachexperten ausgewertet werden. Erg{\"a}nzend wird die technische Umsetzbarkeit einzelner Anforderungen mit unterschiedlichen Cloud-Anbietern erprobt.}, language = {de} }