@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{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{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{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{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{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{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{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{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{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} }