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 - GEN A1 - Steuer-Dankert, Linda A1 - Bernhard, Sebastian A1 - Langolf, Jessica A1 - Leicht-Scholten, Carmen T1 - Managing change and acceptance of digitalization strategies - Implementing the vision of „Internet of Production“ (IoP) in existing corporate structures T2 - Textile Impulse für die Zukunft: Aachen-Dresden-Denkendorf International Textile Conference 2022 N2 - The vision of the Internet of Production is to enable a new level of crossdomain collaboration by providing semantically adequate and context-aware data from production, development & usage in real-time. Y1 - 2022 N1 - Textile Impulse für die Zukunft: Aachen-Dresden-Denkendorf International Textile Conference 2022 : 1. – 2. Dezember 2022, Eurogress Aachen SP - 153 EP - 153 ER - TY - BOOK A1 - Bundrock, Ronja A1 - Kremers, Nico A1 - Pankok, Lennard A1 - Weisheit, Theresa Maria A1 - Spoede, Jasper ED - Kroll-Ludwigs, Kathrin ED - Bernecker, Andreas ED - Bassen-Metz, Yasmine ED - Eggert, Mathias ED - Fritz, Thomas ED - Golland, Alexander ED - Höhne, Tim ED - Tran, Duc Hung ED - Vogt, Jürgen T1 - Aachener Online-Schriften Wirtschaft und Recht. Band 5. 02/2022 N2 - Inhaltsverzeichnis - Bachelorarbeiten 1. Testamentsgestaltung bei Patchworkfamilien – Lösungsansätze für typische Praxisprobleme unter Berücksichtigung der Interessenlagen der Parteien - Ronja Bundrock 4 - 58 2. Die Haftung des AG-Vorstands gegenüber der Gesellschaft in unterneh- mensinternen und -externen Krisen - Nico Kremers 59 - 122 3. The Relationship of the Ex-Ante Uncertainty about the Value of a Stock and its IPO Underpricing – An Analysis of the German Market - Lennard Pankok 123 - 179 4. Attractiveness Bias in Venture Capital – An Analysis of Investor Decision Making in “Die Höhle der Löwen” - Theresa Maria Weisheit 180 - 242 Inhaltsverzeichnis – Masterarbeiten Erhöhung der Energieautarkie in der Backbranche – Anwendung von bidi- rektionalem Laden und dessen Auswirkungen auf die Geschäftsprozesse und Informationssysteme - Jasper Spoede 243 - 355 T3 - Aachener Online-Schriften Wirtschaft und Recht - 5 Y1 - 2022 PB - FH Aachen / Fachbereich Wirtschaftswissenschaften CY - Aachen 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 - TY - CHAP A1 - Fissabre, Anke ED - Dux, Holger A. T1 - Ein Entwurf für die Umnutzung der Bauten des jüdischen Friedhofs an der Lütticher Straße T2 - Der jüdische Friedhof Aachen Lütticher Straße Aachen Y1 - 2022 SN - 978-3-87519-266-7 SP - 71 EP - 74 PB - Mayersche Buchhandlung Aachen GmbH CY - Aachen ER - TY - JOUR T1 - Dimensionen 1-2022: Magazin der FH Aachen University of Applied Sciences - Auf dem Weg zur Nachhaltigkeit N2 - Inhaltsverzeichnis: 06| "WIR" werden nachhaltig 10| Der Kraft-Stoff aus dem Bioreaktor 14| Energieverbrauch des Campus Jülich optimieren 16| „Eine große Hilfestellung für Flutopfer“ 20| Von der ersten Skizze zu den Blumen in der Vase 22|Wie schläft es sich im All, Herr Maurer? 24| Expedition Arktis 28| Eine Frage, zwei Antworten 30| Der schönste Arbeitsplatz der Welt 32| Im Einklang 36| Ein Vorgeschmack auf die echte Arbeitswelt 38| Den Rätseln des Universums auf der Spur 40| Auf Umwegen in die Spitzenforschung 42| Klappe FH Aachen, die erste … Kamera läuft! 44| Auszeit 46| „Fotografie öffnet Türen zu Parallelwelten“ 50| Es gibt viel zu tun 52| Durch-Blick 54| Weichen stellen für einen ganz besonderen Job 58| Souta, Iver und der Wind 60| Die FH Aachen ist systemakkreditiert 61| Der Vulkan 62| Kopfnuss, Impressum T3 - Dimensionen - Magazin der FH Aachen University of Applied Sciences - 2022, 1 Y1 - 2022 CY - Aachen ER - TY - THES A1 - Heining, Theresa Marie T1 - Das Museum Küppersmühle : Entwicklung eines neuen Erscheinungsbildes und Orientierungssystems für das Museum N2 - Der Raum des Museums ist kein funktionaler Ort. Er dient den Besucher:innen als Inspiration, gefüllt mit Kunst, Poesie und Konzept. Das Museum Küppersmühle ist dabei eine klassische White Cube Gallery mit weitläufigen Räumen, viel Platz für die Kunst und einer hochwertigen Sammlung. Es befindet sich in einem umgebauten, alten Speichergebäude im Duisburger Innenhafen. Im Zuge der Masterarbeit wurden ein Erscheinungsbild und Orientierungssystem für das Museums entwickelt. Das Gestaltungssystem ist ein Spiel von Verbindungen, die mal gradlinig, teilweise geschwungen und manchmal verdreht sind. Der geschwungene Pfeil wird hierbei zum Visual des Umwegs, des Gedankensprungs und des Entdeckens. Es ist ein Informationskonzept entstanden, das dazu einlädt, über die geführten Wege hinauszublicken. Es leitet digital und mittels verschiedener Printmedien durch die Ausstellung für moderne Kunst. KW - Erscheinungsbild KW - Orientierungssystem KW - Museum KW - Leitsystem KW - Architektur Y1 - 2022 PB - FH Aachen CY - Aachen ER -