TY - JOUR A1 - Stulpe, Werner T1 - On the Representation of Quantum Mechanics on a Classical Sample Space JF - International Journal of Theoretical Physics. 37 (1998), H. 1 Y1 - 1998 SN - 1572-9575 SP - 349 EP - 356 ER - TY - JOUR A1 - Stulpe, Werner A1 - Swat, Maciej T1 - Quantum States as Probability Measures JF - Foundations of Physics Letters. 14 (2001), H. 3 Y1 - 2001 SN - 1572-9524 SP - 285 EP - 293 ER - TY - JOUR A1 - Stulpe, Werner T1 - Conditional Expectations and Stochastic Processes in Quantum Probability JF - Information complexity and control in quantum physics : proceedings of the 4. Internat. Seminar on Mathematical Theory of Dynamical Systems and Microphysics, Udine, Sept. 4 - 13, 1985 / ed. by A. Blaquiere ... Y1 - 1987 SN - 3-211-81992-4 N1 - Courses and lectures / International Centre for Mechanical Sciences ; 294, International Seminar on Mathematical Theory of Dynamical Systems and Microphysics <4,1985, Udine> SP - 223 EP - 234 PB - Springer CY - Wien [u.a.] ER - TY - JOUR A1 - Weigand, Christoph T1 - Optimal Adjustment Policies JF - Proceedings of the First Umeå-Würzburg Conference in Statistics : Kronlund Conference Center and University of Umeå, September 10 - 14, 1990 / ed. by Kurt Brännäs Y1 - 1990 SN - 91-7174-564-5 N1 - Umeå-Würzburg Conference in Statistics <1, 1990> SP - 147 EP - 158 PB - Univ. of Umeå CY - Umeå ER - TY - JOUR A1 - Weigand, Christoph T1 - A new Approach for Optimal Control of a Production process JF - Economic Quality Control. 7 (1992) Y1 - 1992 SN - 0940-5151 SP - 225 EP - 251 ER - TY - JOUR A1 - Bogoyavlenskiy, A. P. A1 - Berezin, V. E. A1 - Ogneva, A. V. A1 - Tolmacheva, V. P. A1 - Digel, Ilya A1 - Khudyakova, S. S. T1 - Immunostimulating activity of a saponin-containing extract of Saponaria officinalis JF - Voprosy virusologii Y1 - 1999 SN - 0507-4088 VL - 44 IS - 5 SP - 229 EP - 232 ER - TY - JOUR A1 - Ferrein, Alexander A1 - Fritz, Christian A1 - Lakemeyer, Gerhard T1 - Extending DTGOLOG with Options / Ferrein, Alexander ; Fritz, Christian ; Lakemeyer, Gerhard JF - IJCAI-03, Proceedings of the Eighteenth International Joint Conference on Artificial Intelligence, Acapulco, Mexico, August 9-15, 2003 Y1 - 2003 SP - 1391 EP - 1393 ER - TY - JOUR A1 - Mulhern, Colm A1 - Bialonski, Stephan A1 - Kantz, Holger T1 - Extreme events due to localization of energy JF - Physical Review E Y1 - 2015 U6 - https://doi.org/10.1103/PhysRevE.91.012918 SN - 2470-0053 VL - 91 IS - 1 SP - 012918 ER - TY - JOUR A1 - Becht, Alexander A1 - Schollmayer, Curd A1 - Monakhova, Yulia A1 - Holzgrabe, Ulrike T1 - Tracing the origin of paracetamol tablets by near-infrared, mid-infrared, and nuclear magnetic resonance spectroscopy using principal component analysis and linear discriminant analysis JF - Analytical and Bioanalytical Chemistry N2 - Most drugs are no longer produced in their own countries by the pharmaceutical companies, but by contract manufacturers or at manufacturing sites in countries that can produce more cheaply. This not only makes it difficult to trace them back but also leaves room for criminal organizations to fake them unnoticed. For these reasons, it is becoming increasingly difficult to determine the exact origin of drugs. The goal of this work was to investigate how exactly this is possible by using different spectroscopic methods like nuclear magnetic resonance and near- and mid-infrared spectroscopy in combination with multivariate data analysis. As an example, 56 out of 64 different paracetamol preparations, collected from 19 countries around the world, were chosen to investigate whether it is possible to determine the pharmaceutical company, manufacturing site, or country of origin. By means of suitable pre-processing of the spectra and the different information contained in each method, principal component analysis was able to evaluate manufacturing relationships between individual companies and to differentiate between production sites or formulations. Linear discriminant analysis showed different results depending on the spectral method and purpose. For all spectroscopic methods, it was found that the classification of the preparations to their manufacturer achieves better results than the classification to their pharmaceutical company. The best results were obtained with nuclear magnetic resonance and near-infrared data, with 94.6%/99.6% and 98.7/100% of the spectra of the preparations correctly assigned to their pharmaceutical company or manufacturer. KW - IR KW - Manufacturer KW - Linear discriminant analysis KW - Principal component analysis Y1 - 2021 U6 - https://doi.org/10.1007/s00216-021-03249-z SN - 1618-2650 VL - 413 SP - 3107 EP - 3118 PB - Springer Nature 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 - https://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 - Grajewski, Matthias A1 - Köster, Michael A1 - Turek, Stefam T1 - Numerical analysis and implementational aspects of a new multilevel grid deformation method JF - Applied Numerical Mathematics N2 - Recently, we introduced and mathematically analysed a new method for grid deformation (Grajewski et al., 2009) [15] we call basic deformation method (BDM) here. It generalises the method proposed by Liao et al. (Bochev et al., 1996; Cai et al., 2004; Liao and Anderson, 1992) [4], [6], [20]. In this article, we employ the BDM as core of a new multilevel deformation method (MDM) which leads to vast improvements regarding robustness, accuracy and speed. We achieve this by splitting up the deformation process in a sequence of easier subproblems and by exploiting grid hierarchy. Being of optimal asymptotic complexity, we experience speed-ups up to a factor of 15 in our test cases compared to the BDM. This gives our MDM the potential for tackling large grids and time-dependent problems, where possibly the grid must be dynamically deformed once per time step according to the user's needs. Moreover, we elaborate on implementational aspects, in particular efficient grid searching, which is a key ingredient of the BDM. Y1 - 2010 U6 - https://doi.org/10.1016/j.apnum.2010.03.017 SN - 0168-9274 VL - 60 IS - 8 SP - 767 EP - 781 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Stulpe, Werner T1 - From the attempt of certain classical reformulations of quantum mechanics to quasi-probability representations JF - Journal of Mathematical Physics N2 - The concept of an injective affine embedding of the quantum states into a set of classical states, i.e., into the set of the probability measures on some measurable space, as well as its relation to statistically complete observables is revisited, and its limitation in view of a classical reformulation of the statistical scheme of quantum mechanics is discussed. In particular, on the basis of a theorem concerning a non-denseness property of a set of coexistent effects, it is shown that an injective classical embedding of the quantum states cannot be supplemented by an at least approximate classical description of the quantum mechanical effects. As an alternative approach, the concept of quasi-probability representations of quantum mechanics is considered. Y1 - 2014 U6 - https://doi.org/10.1063/1.4861939 SN - 222-488 N1 - bereits unter gleichem Titel aufgenommen bei arxiv : http://arxiv.org/pdf/1307.2314.pdf VL - 55 IS - 1 PB - AIP Publishing CY - College Park, Md. ER - TY - JOUR A1 - Staat, Manfred T1 - Reliability of an HTR-module primary circuit pressure boundary Influences, sensitivity, and comparison with a PWR JF - Nuclear Engineering and Design. 158 (1995), H. 2-3 Y1 - 1995 SN - 0029-5493 SP - 333 EP - 340 ER - TY - JOUR A1 - Heuermann, Holger T1 - Calibration procedures with series impedances and unknown lines simplify on-wafer measurements JF - IEEE transactions on microwave theory and techniques : MTT ; a publication of the IEEE Microwave Theory and Techniques Society. 47 (1999), H. 1 Y1 - 1999 SN - 0018-9480 SP - 1 EP - 5 ER - TY - JOUR A1 - Heuermann, Holger A1 - Schiek, B. T1 - Error corrected impedance measurements with a network analyzer JF - IEEE transactions on instrumentation and measurement : IM / Institute of Electrical and Electronics Engineers, Instrumentation and Measurement Group. 44 (1995), H. 2 Y1 - 1995 SN - 0018-9456 SP - 295 EP - 299 ER - TY - JOUR A1 - Stulpe, Werner T1 - Some Remarks on Classical Representations of Quantum Mechanics JF - Foundations of Physics . 24 (1994), H. 7 Y1 - 1994 SN - 1572-9516 SP - 1089 EP - 1094 ER - TY - JOUR A1 - Kuhnert, Marie-Therese A1 - Bialonski, Stephan A1 - Noenning, Nina A1 - Mai, Heinke A1 - Hinrichs, Hermann A1 - Helmstaedter, Christoph A1 - Lehnertz, Klaus T1 - Incidental and intentional learning of verbal episodic material differentially modifies functional brain networks JF - Plos one N2 - Learning- and memory-related processes are thought to result from dynamic interactions in large-scale brain networks that include lateral and mesial structures of the temporal lobes. We investigate the impact of incidental and intentional learning of verbal episodic material on functional brain networks that we derive from scalp-EEG recorded continuously from 33 subjects during a neuropsychological test schedule. Analyzing the networks' global statistical properties we observe that intentional but not incidental learning leads to a significantly increased clustering coefficient, and the average shortest path length remains unaffected. Moreover, network modifications correlate with subsequent recall performance: the more pronounced the modifications of the clustering coefficient, the higher the recall performance. Our findings provide novel insights into the relationship between topological aspects of functional brain networks and higher cognitive functions. Y1 - 2013 U6 - https://doi.org/10.1371/journal.pone.0080273 VL - 8 IS - 11 PB - PLOS CY - San Francisco ER - TY - JOUR A1 - Wolf, Martin R. A1 - Simon, S. A1 - Schlick, Christopher T1 - Qualitative and Quantitative Analysis of Cooperation / Wolf, M. ; Simon, S. ; Schlick, C. JF - Proceedings : May 26 - 29, 1998, Cannes (France) = Actes : 26 - 29 mai 1998 / INRIA, Institut National de Recherche en Informatique et en Automatique, Unité de recherche ... F. Darses ..., eds Y1 - 1998 N1 - COOP ; Institut National de Recherche en Informatique et en Automatique ; Centre ; (Sophia Antipolis) ; International Conference on the Design of Cooperative Systems ; (3 ; 1998.05.26-29 ; Cannes) ; Conference Internationale sur la Conception de Systèmes Coopératifs ; (3 ; 1998.05.26-29 ; Cannes) ; COOP ; (3 ; 1998.05.26-29 ; Cannes) SP - 1 EP - 5 PB - - CY - Cannes ER - TY - JOUR A1 - Ritz, Thomas T1 - Personalized Information Services: Production and Distribution of these Services employing Mass-Customization Y1 - 2002 N1 - International Congress on Mass Media and Communications in the e-society of the 21st Century, Moskau, 17.-19.10.2002 ER - TY - JOUR A1 - Unden, G. A1 - Becker, S. A1 - Bongaerts, Johannes A1 - Schirawski, J. A1 - Six, S. T1 - Oxygen regulated gene expression in facultatively anaerobic bacteria JF - Antonie van Leeuwenhoek Y1 - 1994 SN - 0003-6072 (Print) ; 1572-9699 (online) VL - Vol. 66 IS - Iss. 1-3 SP - 3 EP - 22 ER - TY - JOUR A1 - Dachwald, Bernd A1 - Tsinas, L. T1 - A combined neural and genetic learning algorithm / Tsinas, L. ; Dachwald, B. JF - Proceedings of the First IEEE Conference on Evolutionary Computation, 1994. IEEE World Congress on Computational Intelligence. Y1 - 1994 SN - 0-7803-1899-4 SP - 770 EP - 774 CY - Orlando, Fl ER - TY - JOUR A1 - Fabo, Sabine T1 - Exhibition review: Documenta X and its media concept JF - Leonardo Y1 - 1998 SN - 0024-094x N1 - Documenta <10, 1997, Kassel> VL - 31 IS - 4 SP - 330 ER - TY - JOUR A1 - Bialonski, Stephan A1 - Wendler, Martin A1 - Lehnertz, Klaus T1 - Unraveling spurious properties of interaction networks with tailored random networks JF - Plos one N2 - We investigate interaction networks that we derive from multivariate time series with methods frequently employed in diverse scientific fields such as biology, quantitative finance, physics, earth and climate sciences, and the neurosciences. Mimicking experimental situations, we generate time series with finite length and varying frequency content but from independent stochastic processes. Using the correlation coefficient and the maximum cross-correlation, we estimate interdependencies between these time series. With clustering coefficient and average shortest path length, we observe unweighted interaction networks, derived via thresholding the values of interdependence, to possess non-trivial topologies as compared to Erdös-Rényi networks, which would indicate small-world characteristics. These topologies reflect the mostly unavoidable finiteness of the data, which limits the reliability of typically used estimators of signal interdependence. We propose random networks that are tailored to the way interaction networks are derived from empirical data. Through an exemplary investigation of multichannel electroencephalographic recordings of epileptic seizures – known for their complex spatial and temporal dynamics – we show that such random networks help to distinguish network properties of interdependence structures related to seizure dynamics from those spuriously induced by the applied methods of analysis. Y1 - 2011 U6 - https://doi.org/10.1371/journal.pone.0022826 VL - 6 IS - 8 PB - Plos CY - San Francisco ER - TY - JOUR A1 - Pasteur, Aline A1 - Tippkötter, Nils A1 - Kampeis, Percy A1 - Ulber, Roland T1 - Optimization of high gradient magnetic separation filter units for the purification of fermentation products JF - IEEE TRANSACTIONS ON MAGNETICS N2 - High gradient magnetic separation (HGMS) has been established since the early 1970s. A more recent application of these systems is the use in bioprocesses. To integrate the HGMS in a fermentation process, it is necessary to optimize the separation matrix with regard to the magnetic separation characteristics and permeability of the non-magnetizable components of the fermentation broth. As part of the work presented here, a combined fluidic and magnetic force finite element model simulation was created using the software COMSOL Multiphysics and compared with separation experiments. Finally, as optimal lattice orientation of the separation matrix, a transversal rhombohedral arrangement was defined. The high suitability of the new filter matrix has been verified by separation experiments. Y1 - 2014 U6 - https://doi.org/10.1109/TMAG.2014.2325535 SN - 0018-9464 N1 - Article Sequence Number: 5000607 INSPEC Accession Number: 14663042 VL - 50 IS - 10 SP - Artikel 5000607 PB - IEEE CY - New York, NY ER - TY - JOUR A1 - Bialonski, Stephan A1 - Ansmann, Gerrit A1 - Kantz, Holger T1 - Data-driven prediction and prevention of extreme events in a spatially extended excitable system JF - Physical Review E Y1 - 2015 U6 - https://doi.org/10.1103/PhysRevE.92.042910 SN - 2470-0053 VL - 92 IS - 4 SP - 042910 ER - TY - JOUR A1 - Wolf, Martin R. A1 - Foltz, Christian A1 - Killich, Stephan A1 - Schmidt, Ludger T1 - Task and Information Modeling for Cooperative Work / Foltz, Christian ; Killich, Stephan ; Wolf, Martin ; Schmidt, Ludger ; Luczak, Holger JF - Systems, social and internationalization design aspects of human-computer interaction / ed. by Michael J. Smith, Gavriel Salvendy Vol. 2 Y1 - 2001 SN - 0-8058-3608-X N1 - International Conference on Human Computer Interaction 9, 2001, New Orleans, La. SP - 172 EP - 176 PB - - ER - TY - JOUR A1 - Allefeld, Carsten A1 - Bialonski, Stephan T1 - Detecting synchronization clusters in multivariate time series via coarse-graining of Markov chains JF - Physical Review E Y1 - 2007 U6 - https://doi.org/10.1103/PhysRevE.76.066207 SN - 2470-0053 VL - 76 IS - 6 SP - 066207 ER - TY - JOUR A1 - Heuermann, Holger A1 - Sadeghfam, Arash T1 - Novel balanced inductor for compact differential systems / Sadeghfam, Arash; Heuermann, Holger JF - Conference proceedings : Tuesday 12th, Wednesday 13th and Thursday 14th October, [RAI International Exhibition and Congress Centre, Amsterdam ; part of European Microwave Week 2004] / EuMA, European Microwave Association Y1 - 2004 SN - 1-580-53992-0 N1 - European Microwave Conference ; (34, 2004, Amsterdam) ; European Microwave Week ; (7, 2004, Amsterdam) SP - 709 EP - 712 PB - Horizon House Publ. CY - London ER - TY - JOUR A1 - Wiesen, Sebastian A1 - Tippkötter, Nils A1 - Muffler, Kai A1 - Suck, Kirstin A1 - Sohling, Ulrich A1 - Ruf, Friedrich A1 - Ulber, Roland T1 - Adsorption of fatty acids to layered double hydroxides in aqueous systems JF - Adsorption N2 - Due to their anion exchange characteristics, layered double hydroxides (LDHs) are suitable for the detoxification of aqueous, fatty acid containing fermentation substrates. The aim of this study is to examine the adsorption mechanism, using crude glycerol from plant oil esterification as a model system. Changes in the intercalation structure in relation to the amount of fatty acids adsorbed are monitored by X-ray diffraction and infra-red spectroscopy. Additionally, calcination of LDH is investigated in order to increase the binding capacity for fatty acids. Our data propose that, at ambient temperature, fatty acids can be bound to the hydrotalcite by adsorption or in addition by intercalation, depending on fatty acid concentration. The adsorption of fatty acids from crude glycerol shows a BET-like behavior. Above a fatty acid concentration of 3.5 g L−1, intercalation of fatty acids can be shown by the appearance of an increased interlayer spacing. This observation suggests a two phase adsorption process. Calcination of LDHs allows increasing the binding capacity for fatty acids by more than six times, mainly by reduction of structural CO32−. Y1 - 2015 VL - 21 IS - 6-7 SP - 459 EP - 466 PB - Springer CY - Berlin ER - TY - JOUR A1 - Pham, Phu Tinh A1 - Staat, Manfred T1 - An Upper Bound Algorithm for Limit and Shakedown Analysis of Bounded Linearly Kinematic Hardening Structures JF - Limit State of Materials and Structures : Direct Methods 2. Saxcé, Géry de (Hrsg.) Y1 - 2013 SN - 978-94-007-5424-9 SP - 71 EP - 87 PB - Springer CY - Dordrecht ER - TY - JOUR A1 - Heuermann, Holger A1 - Schiek, Burkhard T1 - Error Corrected Impedance Measurements with a Network Analyzer Y1 - 1994 N1 - 1994 Conference on Precision Electromagnetic Measurements digest : 27 June - 1 July 1994, Boulder, Colorado, USA / Organized by National Institute of Standards and Technology. Ed. by Edie DeWeese SP - 125 EP - 126 ER - TY - JOUR A1 - Staat, Manfred A1 - Vu, Duc Khoi T1 - Limit analysis of flaws in pressurized pipes and cylindrical vessels Part II: Circumferential defects JF - Engineering Fracture Mechanics ; 97(2013), H. 1 N2 - Upper and lower bound theorems of limit analyses have been presented in part I of the paper. Part II starts with the finite element discretization of these theorems and demonstrates how both can be combined in a primal–dual optimization problem. This recently proposed numerical method is used to guide the development of a new class of closed-form limit loads for circumferential defects, which show that only large defects contribute to plastic collapse with a rapid loss of strength with increasing crack sizes. The formulae are compared with primal–dual FEM limit analyses and with burst tests. Even closer predictions are obtained with iterative limit load solutions for the von Mises yield function and for the Tresca yield function. Pressure loading of the faces of interior cracks in thick pipes reduces the collapse load of circumferential defects more than for axial flaws. Axial defects have been treated in part I of the paper. Y1 - 2012 U6 - https://doi.org/10.1016/j.engfracmech.2012.05.017 SN - 0013-7944 VL - 97 SP - 314 EP - 333 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Niemüller, Tim A1 - Ferrein, Alexander A1 - Eckel, Gerhard A1 - Pirro, David A1 - Podbregar, Patrick A1 - Kellner, Tobias A1 - Rath, Christoph A1 - Steinbauer, Gerald T1 - Providing Ground-truth Data for the Nao Robot Platform JF - RoboCup 2010: Robot Soccer World Cup XIV Y1 - 2011 SN - 978-3-642-20217-9 N1 - Lecture Notes in Computer Science ; 6556 SP - 133 EP - 144 PB - Springer CY - Berlin ER - TY - JOUR A1 - Göttsche, Joachim A1 - Hove, T. T1 - Mapping global, diffuse and beam solar radiation over Zimbabwe / T. Hove ; J. Göttsche JF - Renewable energy. 18 (1999), H. 4 Y1 - 1999 SN - 1879-0682 SP - 535 EP - 556 ER - TY - JOUR A1 - Stulpe, Werner A1 - Ruch, Ernst T1 - Proof of the Mixing Theorem for Statistical Systems in Classical Physics. Ruch, Ernst; Stulpe, Werner JF - Acta Applicandae Mathematicae. 53 (1998), H. 3 Y1 - 1998 SN - 1572-9036 SP - 329 EP - 352 ER - TY - JOUR A1 - Göttsche, Joachim T1 - Eldorado summer schools JF - Progress in solar energy education. 3 (1994) Y1 - 1994 SN - 1018-5607 SP - 31 EP - 33 ER - TY - JOUR A1 - Mues genannt Koers, Lucas A1 - Prevost, David A1 - Paulßen, Elisabeth A1 - Hoehr, Cornelia T1 - Density reduction effects on the production of [11C]CO2 in Nb-body targets on a medical cyclotron N2 - Medical isotope production of 11C is commonly performed in gaseous targets. The power deposition of the proton beam during the irradiation decreases the target density due to thermodynamic mixing and can cause an increase of penetration depth and divergence of the proton beam. In order to investigate the difference how the target-body length influences the operation conditions and the production yield, a 12 cm and a 22 cm Nb-target body containing N2/O2 gas were irradiated using a 13 MeV proton cyclotron. It was found that the density reduction has a large influence on the pressure rise during irradiation and the achievable radioactive yield. The saturation activity of [11C]CO2 for the long target (0.083 Ci/μA) is about 10% higher than in the short target geometry (0.075 Ci/μA). Y1 - 2023 U6 - https://doi.org/10.1016/j.apradiso.2023.110911 VL - 199 IS - Art. 110911 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Bergs, Michel A1 - Monakhova, Yulia A1 - Diehl, Bernd W. A1 - Konow, Christopher A1 - Völkering, Georg A1 - Pude, Ralf A1 - Schulze, Margit T1 - Lignins isolated via catalyst-free organosolv pulping from Miscanthus x giganteus, M. sinensis, M. robustus and M. nagara: a comparative study JF - Molecules N2 - As a low-input crop, Miscanthus offers numerous advantages that, in addition to agricultural applications, permits its exploitation for energy, fuel, and material production. Depending on the Miscanthus genotype, season, and harvest time as well as plant component (leaf versus stem), correlations between structure and properties of the corresponding isolated lignins differ. Here, a comparative study is presented between lignins isolated from M. x giganteus, M. sinensis, M. robustus and M. nagara using a catalyst-free organosolv pulping process. The lignins from different plant constituents are also compared regarding their similarities and differences regarding monolignol ratio and important linkages. Results showed that the plant genotype has the weakest influence on monolignol content and interunit linkages. In contrast, structural differences are more significant among lignins of different harvest time and/or season. Analyses were performed using fast and simple methods such as nuclear magnetic resonance (NMR) spectroscopy. Data was assigned to four different linkages (A: β-O-4 linkage, B: phenylcoumaran, C: resinol, D: β-unsaturated ester). In conclusion, A content is particularly high in leaf-derived lignins at just under 70% and significantly lower in stem and mixture lignins at around 60% and almost 65%. The second most common linkage pattern is D in all isolated lignins, the proportion of which is also strongly dependent on the crop portion. Both stem and mixture lignins, have a relatively high share of approximately 20% or more (maximum is M. sinensis Sin2 with over 30%). In the leaf-derived lignins, the proportions are significantly lower on average. Stem samples should be chosen if the highest possible lignin content is desired, specifically from the M. x giganteus genotype, which revealed lignin contents up to 27%. Due to the better frost resistance and higher stem stability, M. nagara offers some advantages compared to M. x giganteus. Miscanthus crops are shown to be very attractive lignocellulose feedstock (LCF) for second generation biorefineries and lignin generation in Europe. Y1 - 2021 U6 - https://doi.org/10.3390/molecules26040842 SN - 1420-3049 N1 - Special Issue Lignin – A Natural Resource with Huge Potential https://www.mdpi.com/journal/molecules/special_issues/lignin_natural VL - 26 IS - 4 PB - MDPI CY - Basel ER - TY - JOUR A1 - Burger, René A1 - Rumpf, Jessica A1 - Do, Xuan Tung A1 - Monakhova, Yulia A1 - Diehl, Bernd W. K. A1 - Rehahn, Matthias A1 - Schulze, Margit T1 - Is NMR combined with multivariate regression applicable for the molecular weight determination of randomly cross-linked polymers such as lignin? JF - ACS Omega N2 - The molecular weight properties of lignins are one of the key elements that need to be analyzed for a successful industrial application of these promising biopolymers. In this study, the use of 1H NMR as well as diffusion-ordered spectroscopy (DOSY NMR), combined with multivariate regression methods, was investigated for the determination of the molecular weight (Mw and Mn) and the polydispersity of organosolv lignins (n = 53, Miscanthus x giganteus, Paulownia tomentosa, and Silphium perfoliatum). The suitability of the models was demonstrated by cross validation (CV) as well as by an independent validation set of samples from different biomass origins (beech wood and wheat straw). CV errors of ca. 7–9 and 14–16% were achieved for all parameters with the models from the 1H NMR spectra and the DOSY NMR data, respectively. The prediction errors for the validation samples were in a similar range for the partial least squares model from the 1H NMR data and for a multiple linear regression using the DOSY NMR data. The results indicate the usefulness of NMR measurements combined with multivariate regression methods as a potential alternative to more time-consuming methods such as gel permeation chromatography. Y1 - 2021 U6 - https://doi.org/10.1021/acsomega.1c03574 SN - 2470-1343 VL - 6 IS - 44 SP - 29516 EP - 29524 PB - ACS Publications CY - Washington, DC ER - TY - JOUR A1 - Pourshahidi, Ali Mohammad A1 - Engelmann, Ulrich M. A1 - Offenhäusser, Andreas A1 - Krause, Hans-Joachim T1 - Resolving ambiguities in core size determination of magnetic nanoparticles from magnetic frequency mixing data JF - Journal of Magnetism and Magnetic Materials N2 - Frequency mixing magnetic detection (FMMD) has been widely utilized as a measurement technique in magnetic immunoassays. It can also be used for the characterization and distinction (also known as “colourization”) of different types of magnetic nanoparticles (MNPs) based on their core sizes. In a previous work, it was shown that the large particles contribute most of the FMMD signal. This leads to ambiguities in core size determination from fitting since the contribution of the small-sized particles is almost undetectable among the strong responses from the large ones. In this work, we report on how this ambiguity can be overcome by modelling the signal intensity using the Langevin model in thermodynamic equilibrium including a lognormal core size distribution fL(dc,d0,σ) fitted to experimentally measured FMMD data of immobilized MNPs. For each given median diameter d0, an ambiguous amount of best-fitting pairs of parameters distribution width σ and number of particles Np with R2 > 0.99 are extracted. By determining the samples’ total iron mass, mFe, with inductively coupled plasma optical emission spectrometry (ICP-OES), we are then able to identify the one specific best-fitting pair (σ, Np) one uniquely. With this additional externally measured parameter, we resolved the ambiguity in core size distribution and determined the parameters (d0, σ, Np) directly from FMMD measurements, allowing precise MNPs sample characterization. Y1 - 2022 U6 - https://doi.org/10.1016/j.jmmm.2022.169969 SN - 0304-8853 VL - 563 IS - In progress, Art. No. 169969 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Monakhova, Yulia A1 - Diehl, Bernd W.K. T1 - Nuclear magnetic resonance spectroscopy as an elegant tool for a complete quality control of crude heparin material JF - Journal of Pharmaceutical and Biomedical Analysis N2 - Nuclear magnetic resonance (NMR) spectrometric methods for the quantitative analysis of pure heparin in crude heparin is proposed. For quantification, a two-step routine was developed using a USP heparin reference sample for calibration and benzoic acid as an internal standard. The method was successfully validated for its accuracy, reproducibility, and precision. The methodology was used to analyze 20 authentic porcine heparinoid samples having heparin content between 4.25 w/w % and 64.4 w/w %. The characterization of crude heparin products was further extended to a simultaneous analysis of these common ions: sodium, calcium, acetate and chloride. A significant, linear dependence was found between anticoagulant activity and assayed heparin content for thirteen heparinoids samples, for which reference data were available. A Diffused-ordered NMR experiment (DOSY) can be used for qualitative analysis of specific glycosaminoglycans (GAGs) in heparinoid matrices and, potentially, for quantitative prediction of molecular weight of GAGs. NMR spectrometry therefore represents a unique analytical method suitable for the simultaneous quantitative control of organic and inorganic composition of crude heparin samples (especially heparin content) as well as an estimation of other physical and quality parameters (molecular weight, animal origin and activity). KW - NMR spectroscopy KW - Heparin KW - Crude heparin KW - USP KW - Ions Y1 - 2022 U6 - https://doi.org/10.1016/j.jpba.2022.114915 SN - 0731-7085 VL - 219 IS - Article number: 114915 PB - Elsevier CY - New York, NY ER - TY - JOUR A1 - Monakhova, Yulia A1 - Diehl, Bernd W. K. T1 - Simplification of NMR Workflows by Standardization Using 2H Integral of Deuterated Solvent as Applied to Aloe vera Preparations JF - Applied Magnetic Resonance N2 - In this study, a recently proposed NMR standardization approach by 2H integral of deuterated solvent for quantitative multicomponent analysis of complex mixtures is presented. As a proof of principle, the existing NMR routine for the analysis of Aloe vera products was modified. Instead of using absolute integrals of targeted compounds and internal standard (nicotinamide) from 1H-NMR spectra, quantification was performed based on the ratio of a particular 1H-NMR compound integral and 2H-NMR signal of deuterated solvent D2O. Validation characteristics (linearity, repeatability, accuracy) were evaluated and the results showed that the method has the same precision as internal standardization in case of multicomponent screening. Moreover, a dehydration process by freeze drying is not necessary for the new routine. Now, our NMR profiling of A. vera products needs only limited sample preparation and data processing. The new standardization methodology provides an appealing alternative for multicomponent NMR screening. In general, this novel approach, using standardization by 2H integral, benefits from reduced sample preparation steps and uncertainties, and is recommended in different application areas (purity determination, forensics, pharmaceutical analysis, etc.). Y1 - 2021 U6 - https://doi.org/10.1007/s00723-021-01393-4 SN - 1613-7507 VL - 52 IS - 11 SP - 1591 EP - 1600 PB - Springer CY - Cham ER - TY - JOUR A1 - Rabehi, Amine A1 - Garlan, Benjamin A1 - Achtsnicht, Stefan A1 - Krause, Hans-Joachim A1 - Offenhäusser, Andreas A1 - Ngo, Kieu A1 - Neveu, Sophie A1 - Graff-Dubois, Stephanie A1 - Kokabi, Hamid T1 - Magnetic detection structure for Lab-on-Chip applications based on the frequency mixing technique JF - Sensors N2 - A magnetic frequency mixing technique with a set of miniaturized planar coils was investigated for use with a completely integrated Lab-on-Chip (LoC) pathogen sensing system. The system allows the detection and quantification of superparamagnetic beads. Additionally, in terms of magnetic nanoparticle characterization ability, the system can be used for immunoassays using the beads as markers. Analytical calculations and simulations for both excitation and pick-up coils are presented; the goal was to investigate the miniaturization of simple and cost-effective planar spiral coils. Following these calculations, a Printed Circuit Board (PCB) prototype was designed, manufactured, and tested for limit of detection, linear response, and validation of theoretical concepts. Using the magnetic frequency mixing technique, a limit of detection of 15 µg/mL of 20 nm core-sized nanoparticles was achieved without any shielding. KW - Lab-on-Chip KW - magnetic sensing KW - frequency mixing KW - superparamagnetic nanoparticles KW - magnetic beads Y1 - 2018 U6 - https://doi.org/10.3390/s18061747 SN - 1424-8220 VL - 18 IS - 6 PB - MDPI CY - Basel ER - TY - JOUR A1 - Achtsnicht, Stefan A1 - Neuendorf, Christian A1 - Faßbender, Tobias A1 - Nölke, Greta A1 - Offenhäusser, Andreas A1 - Krause, Hans-Joachim A1 - Schröper, Florian T1 - Sensitive and rapid detection of cholera toxin subunit B using magnetic frequency mixing detection JF - Plos One N2 - Cholera is a life-threatening disease caused by the cholera toxin (CT) as produced by some Vibrio cholerae serogroups. In this research we present a method which directly detects the toxin’s B subunit (CTB) in drinking water. For this purpose we performed a magnetic sandwich immunoassay inside a 3D immunofiltration column. We used two different commercially available antibodies to capture CTB and for binding to superparamagnetic beads. ELISA experiments were performed to select the antibody combination. The beads act as labels for the magnetic frequency mixing detection technique. We show that the limit of detection depends on the type of magnetic beads. A nonlinear Hill curve was fitted to the calibration measurements by means of a custom-written python software. We achieved a sensitive and rapid detection of CTB within a broad concentration range from 0.2 ng/ml to more than 700 ng/ml. Y1 - 2019 U6 - https://doi.org/10.1371/journal.pone.0219356 SN - 1932-6203 VL - 14 IS - 7 PB - Plos CY - San Francisco ER - TY - JOUR A1 - Achtsnicht, Stefan A1 - Schönenborn, Kristina A1 - Offenhäusser, Andreas A1 - Krause, Hans-Joachim T1 - Measurement of the magnetophoretic velocity of different superparamagnetic beads JF - Journal of Magnetism and Magnetic Materials N2 - The movement of magnetic beads due to a magnetic field gradient is of great interest in different application fields. In this report we present a technique based on a magnetic tweezers setup to measure the velocity factor of magnetically actuated individual superparamagnetic beads in a fluidic environment. Several beads can be tracked simultaneously in order to gain and improve statistics. Furthermore we show our results for different beads with hydrodynamic diameters between 200 and 1000 nm from diverse manufacturers. These measurement data can, for example, be used to determine design parameters for a magnetic separation system, like maximum flow rate and minimum separation time, or to select suitable beads for fixed experimental requirements. KW - magnetophoretic velocity KW - superparamagnetic bead KW - magnetic tweezers KW - magnetic separation KW - magnetic actuation Y1 - 2019 U6 - https://doi.org/10.1016/j.jmmm.2018.10.066 SN - 0304-8853 VL - 477 IS - 1 SP - 244 EP - 248 PB - Elsevier CY - Amsterdam 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 - https://doi.org/10.1016/j.jpba.2022.114649 VL - 212 IS - Article number: 114649 PB - Elsevier CY - New York, NY ER - TY - JOUR A1 - Hoffstadt, Kevin A1 - Pohen, Gino D. A1 - Dicke, Max D. A1 - Paulsen, Svea A1 - Krafft, Simone A1 - Zang, Joachim W. A1 - Fonseca-Zang, Warde A. da A1 - Leite, Athaydes A1 - Kuperjans, Isabel T1 - Challenges and prospects of biogas from energy cane as supplement to bioethanol production JF - Agronomy N2 - Innovative breeds of sugar cane yield up to 2.5 times as much organic matter as conventional breeds, resulting in a great potential for biogas production. The use of biogas production as a complementary solution to conventional and second-generation ethanol production in Brazil may increase the energy produced per hectare in the sugarcane sector. Herein, it was demonstrated that through ensiling, energy cane can be conserved for six months; the stored cane can then be fed into a continuous biogas process. This approach is necessary to achieve year-round biogas production at an industrial scale. Batch tests revealed specific biogas potentials between 400 and 600 LN/kgVS for both the ensiled and non-ensiled energy cane, and the specific biogas potential of a continuous biogas process fed with ensiled energy cane was in the same range. Peak biogas losses through ensiling of up to 27% after six months were observed. Finally, compared with second-generation ethanol production using energy cane, the results indicated that biogas production from energy cane may lead to higher energy yields per hectare, with an average energy yield of up to 162 MWh/ha. Finally, the Farm²CBG concept is introduced, showing an approach for decentralized biogas production. Y1 - 2020 U6 - https://doi.org/10.3390/agronomy10060821 SN - 2073-4395 VL - 10 IS - 6 PB - MDPI CY - Basel ER - TY - JOUR A1 - Achtsnicht, Stefan A1 - Pourshahidi, Ali Mohammad A1 - Offenhäusser, Andreas A1 - Krause, Hans-Joachim T1 - Multiplex detection of different magnetic beads using frequency scanning in magnetic frequency mixing technique JF - Sensors N2 - In modern bioanalytical methods, it is often desired to detect several targets in one sample within one measurement. Immunological methods including those that use superparamagnetic beads are an important group of techniques for these applications. The goal of this work is to investigate the feasibility of simultaneously detecting different superparamagnetic beads acting as markers using the magnetic frequency mixing technique. The frequency of the magnetic excitation field is scanned while the lower driving frequency is kept constant. Due to the particles’ nonlinear magnetization, mixing frequencies are generated. To record their amplitude and phase information, a direct digitization of the pickup-coil’s signal with subsequent Fast Fourier Transformation is performed. By synchronizing both magnetic beads using frequency scanning in magnetic frequency mixing technique magnetic fields, a stable phase information is gained. In this research, it is shown that the amplitude of the dominant mixing component is proportional to the amount of superparamagnetic beads inside a sample. Additionally, it is shown that the phase does not show this behaviour. Excitation frequency scans of different bead types were performed, showing different phases, without correlation to their diverse amplitudes. Two commercially available beads were selected and a determination of their amount in a mixture is performed as a demonstration for multiplex measurements. KW - frequency mixing magnetic detection KW - magnetic sandwich immunoassay KW - multiparametric immunoassays Y1 - 2019 U6 - https://doi.org/10.3390/s19112599 SN - 1424-8220 VL - 19 IS - 11 PB - MDPI CY - Basel 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 - https://doi.org/10.1016/j.comptc.2022.113891 VL - 1217 IS - Article number: 113891 PB - Elsevier CY - New York, NY ER - TY - JOUR A1 - Burmistrova, Natalia A. A1 - Soboleva, Polina M. A1 - Monakhova, Yulia T1 - Is infrared spectroscopy combined with multivariate analysis a promising tool for heparin authentication? JF - Journal of Pharmaceutical and Biomedical Analysis N2 - The investigation of the possibility to determine various characteristics of powder heparin (n = 115) was carried out with infrared spectroscopy. The evaluation of heparin samples included several parameters such as purity grade, distributing company, animal source as well as heparin species (i.e. Na-heparin, Ca-heparin, and heparinoids). Multivariate analysis using principal component analysis (PCA), soft independent modelling of class analogy (SIMCA), and partial least squares – discriminant analysis (PLS-DA) were applied for the modelling of spectral data. Different pre-processing methods were applied to IR spectral data; multiplicative scatter correction (MSC) was chosen as the most relevant. Obtained results were confirmed by nuclear magnetic resonance (NMR) spectroscopy. Good predictive ability of this approach demonstrates the potential of IR spectroscopy and chemometrics for screening of heparin quality. This approach, however, is designed as a screening tool and is not considered as a replacement for either of the methods required by USP and FDA. KW - IR spectroscopy KW - Heparin KW - Authenticity KW - Principal component analysis KW - Soft independent modeling of class analogy Y1 - 2021 SN - 0731-7085 U6 - https://doi.org/10.1016/j.jpba.2020.113811 VL - 194 IS - Article number: 113811 PB - Elsevier CY - Amsterdam ER -