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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.
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.
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.
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.
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
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
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.