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 - Engelmann, Ulrich M. A1 - Pourshahidi, Mohammad Ali A1 - Shalaby, Ahmed A1 - Krause, Hans-Joachim T1 - Probing particle size dependency of frequency mixing magnetic detection with dynamic relaxation simulation JF - Journal of Magnetism and Magnetic Materials N2 - Biomedical applications of magnetic nanoparticles (MNP) fundamentally rely on the particles’ magnetic relaxation as a response to an alternating magnetic field. The magnetic relaxation complexly depends on the interplay of MNP magnetic and physical properties with the applied field parameters. It is commonly accepted that particle core size is a major contributor to signal generation in all the above applications, however, most MNP samples comprise broad distribution spanning nm and more. Therefore, precise knowledge of the exact contribution of individual core sizes to signal generation is desired for optimal MNP design generally for each application. Specifically, we present a magnetic relaxation simulation-driven analysis of experimental frequency mixing magnetic detection (FMMD) for biosensing to quantify the contributions of individual core size fractions towards signal generation. Applying our method to two different experimental MNP systems, we found the most dominant contributions from approx. 20 nm sized particles in the two independent MNP systems. Additional comparison between freely suspended and immobilized MNP also reveals insight in the MNP microstructure, allowing to use FMMD for MNP characterization, as well as to further fine-tune its applicability in biosensing. Y1 - 2022 U6 - https://doi.org/10.1016/j.jmmm.2022.169965 SN - 0304-8853 VL - 563 IS - In progress, Art. No. 169965 PB - Elsevier CY - Amsterdam ER - TY - CHAP A1 - Allal, D. A1 - Bannister, R. A1 - Buisman, K. A1 - Capriglione, D. A1 - Di Capua, G. A1 - García-Patrón, M. A1 - Gatzweiler, Thomas A1 - Gellersen, F. A1 - Harzheim, Thomas A1 - Heuermann, Holger A1 - Hoffmann, J. A1 - Izbrodin, A. A1 - Kuhlmann, K. A1 - Lahbacha, K. A1 - Maffucci, A. A1 - Miele, G. A1 - Mubarak, F. A1 - Salter, M. A1 - Pham, T.D. A1 - Sayegh, A. A1 - Singh, D. A1 - Stein, F. A1 - Zeier, M. T1 - RF measurements for future communication applications: an overview T2 - 2022 IEEE International Symposium on Measurements & Networking (M&N) N2 - In this paper research activities developed within the FutureCom project are presented. The project, funded by the European Metrology Programme for Innovation and Research (EMPIR), aims at evaluating and characterizing: (i) active devices, (ii) signal- and power integrity of field programmable gate array (FPGA) circuits, (iii) operational performance of electronic circuits in real-world and harsh environments (e.g. below and above ambient temperatures and at different levels of humidity), (iv) passive inter-modulation (PIM) in communication systems considering different values of temperature and humidity corresponding to the typical operating conditions that we can experience in real-world scenarios. An overview of the FutureCom project is provided here, then the research activities are described. KW - FPGA KW - signal integrity KW - power integrity KW - passive inter-modulation KW - metrological characterization Y1 - 2022 SN - 978-1-6654-8362-9 SN - 978-1-6654-8363-6 U6 - https://doi.org/10.1109/MN55117.2022.9887740 SN - 2639-5061 SN - 2639-507X N1 - 2022 IEEE International Symposium on Measurements & Networking (M&N), 18-20 July 2022, Padua, Italy. SP - 1 EP - 6 PB - IEEE ER - TY - CHAP A1 - Hebel, Christoph A1 - Herrmann, Ulf A1 - Ritz, Thomas A1 - Röth, Thilo A1 - Anthrakidis, Anette A1 - Böker, Jörg A1 - Franzke, Till A1 - Grodzki, Thomas A1 - Merkens, Torsten A1 - Schöttler, Mirjam T1 - FlexSHARE – Methodisches Framework zur innovativen Gestaltung der urbanen Mobilität durch Sharing- Angebote T2 - Transforming Mobility – What Next? N2 - Das Ziel des INTERREG-Projektes „SHAREuregio“ (FKZ: 34.EFRE-0300134) ist es, grenzüberschreitende Mobilität in der Euregio Rhein-Maas-Nord zu ermöglichen und zu fördern. Dazu soll ein elektromobiles Car- und Bikesharing- System entwickelt und in der Stadt Mönchengladbach, im Kreis Viersen sowie in den Gemeinden Roermond und Venlo (beide NL) zusammen mit den Partnern Wirtschaftsförderung Mönchengladbach, Wirtschaftsförderung für den Kreis Viersen, NEW AG, Goodmoovs (NL), Greenflux (NL) und der FH Aachen implementiert werden. Zunächst richtet sich das Angebot, bestehend aus 40 Elektroautos und 40 Elektrofahrrädern, an Unternehmen und wird nach einer Erprobungsphase, mit einer größeren Anzahl an Fahrzeugen, auch für Privatpersonen verfügbar gemacht werden. Die Fahrzeuge stehen bei den jeweiligen Anwendungspartnern in Deutschland und den Niederlanden. Im Rahmen dieses Projektes hat die FH Aachen „FlexSHARE“ entwickelt – ein methodisches Framework zur innovativen Gestaltung urbaner Sharing- Angebote. Das Framework ermöglicht es, anhand von messbaren Kenngrößen, bedarfsgerechte und auf die Region abgestimmte Sharing-Systeme zu entwickeln. Y1 - 2022 SN - 978-3-658-36429-8 U6 - https://doi.org/10.1007/978-3-658-36430-4_10 N1 - Tagungsband zum 13. Wissenschaftsforum Mobilität, Beiträge des Wissenschaftsforums SP - 153 EP - 169 PB - Springer Gabler CY - Wiesbaden ER - TY - CHAP A1 - Bauschat, J.-Michael A1 - Benner, Miriam A1 - Klinge, Henner A1 - Ziegler, Simon T1 - Urbane Mobilität entdeckt die 3. Dimension T2 - Transforming Mobility – What Next? N2 - Der Themenkomplex urbane Mobilität ist getrieben durch den Verkehrsinfarkt in Ballungszentren, durch Luftverschmutzung und Lärm, sowie den Trend zum Leben in der Stadt in den städteplanerischen Fokus gerückt. Emissionsneutrale Antriebskonzepte in der Luftfahrt führen zu Ansätzen Fluggeräte einzusetzen, die batteriegetrieben vertikal aufsteigen und landen können. Flugphysikalisch und energetisch ist diese Technik nur dann sinnvoll, wenn es zwingende Gründe gibt (z.B. Rettungseinsätze), daher wird der flugphysikalische Hintergrund prinzipiell erläutert. Es werden einige aktuelle Lufttransportkonzepte für eine urbane Personenbeförderung vorgestellt. Sollte es verstärkt zu Lufttransport über Städten kommen, müssen betroffene Lufträume geordnet und überwacht werden. Wie kompatibel Lufttransportsysteme mit den heute bereits relevanten urbanen Beförderungsmitteln sein müssen, wird kritisch diskutiert. Abschließend werden die Aspekte Akzeptanz durch die Kunden und Wirtschaftlichkeit ebenso angerissen, wie die hochproblematische Rohstoffgewinnung, die Entsorgung und das Recycling von Batterien. Y1 - 2022 SN - 978-3-658-36429-8 U6 - https://doi.org/10.1007/978-3-658-36430-4_53 N1 - Tagungsband zum 13. Wissenschaftsforum Mobilität, Beiträge des Wissenschaftsforums SP - 895 EP - 916 PB - Springer Gabler CY - Wiesbaden 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 - Monakhova, Yulia A1 - Diehl, Bernd W.K. T1 - Multinuclear NMR screening of pharmaceuticals using standardization by 2H integral of a deuterated solvent JF - Journal of Pharmaceutical and Biomedical Analysis N2 - NMR standardization approach that uses the 2H integral of deuterated solvent for quantitative multinuclear analysis of pharmaceuticals is described. As a proof of principle, the existing NMR procedure for the analysis of heparin products according to US Pharmacopeia monograph is extended to the determination of Na+ and Cl- content in this matrix. Quantification is performed based on the ratio of a 23Na (35Cl) NMR integral and 2H NMR signal of deuterated solvent, D2O, acquired using the specific spectrometer hardware. As an alternative, the possibility of 133Cs standardization using the addition of Cs2CO3 stock solution is shown. Validation characteristics (linearity, repeatability, sensitivity) are evaluated. A holistic NMR profiling of heparin products can now also be used for the quantitative determination of inorganic compounds in a single analytical run using a single sample. In general, the new standardization methodology provides an appealing alternative for the NMR screening of inorganic and organic components in pharmaceutical products. KW - NMR spectroscopy KW - Inorganic ions KW - Heparin KW - Standardization Y1 - 2022 SN - 0731-7085 U6 - https://doi.org/10.1016/j.jpba.2021.114530 VL - 209 IS - Article number: 114530 PB - Elsevier ER - TY - JOUR A1 - Burger, René A1 - Lindner, Simon A1 - Rumpf, Jessica A1 - Do, Xuan Tung A1 - Diehl, Bernd W.K. A1 - Rehahn, Matthias A1 - Monakhova, Yulia A1 - Schulze, Margit T1 - Benchtop versus high field NMR: Comparable performance found for the molecular weight determination of lignin JF - Journal of Pharmaceutical and Biomedical Analysis N2 - Lignin is a promising renewable biopolymer being investigated worldwide as an environmentally benign substitute of fossil-based aromatic compounds, e.g. for the use as an excipient with antioxidant and antimicrobial properties in drug delivery or even as active compound. For its successful implementation into process streams, a quick, easy, and reliable method is needed for its molecular weight determination. Here we present a method using 1H spectra of benchtop as well as conventional NMR systems in combination with multivariate data analysis, to determine lignin’s molecular weight (Mw and Mn) and polydispersity index (PDI). A set of 36 organosolv lignin samples (from Miscanthus x giganteus, Paulownia tomentosa and Silphium perfoliatum) was used for the calibration and cross validation, and 17 samples were used as external validation set. Validation errors between 5.6% and 12.9% were achieved for all parameters on all NMR devices (43, 60, 500 and 600 MHz). Surprisingly, no significant difference in the performance of the benchtop and high-field devices was found. This facilitates the application of this method for determining lignin’s molecular weight in an industrial environment because of the low maintenance expenditure, small footprint, ruggedness, and low cost of permanent magnet benchtop NMR systems. KW - NMR KW - PLS-regression KW - Molecular weight determination KW - Chemometrics KW - Biomass Y1 - 2022 SN - 0731-7085 U6 - 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 - 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 - CHAP A1 - Fissabre, Anke ED - Dux, Holger A. T1 - Die Bauten des jüdischen Friedhofs an der Lütticher Straße T2 - Der Jüdische Friedhof Aachen Y1 - 2022 SN - 978-3-87519-266-7 SP - 51 EP - 69 PB - Mayersche Buchhandlung Aachen GmbH CY - Aachen ER -