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 - 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 - TY - JOUR A1 - Schopen, Oliver A1 - Shah, Neel A1 - Esch, Thomas A1 - Shabani, Bahman T1 - Critical quantitative evaluation of integrated health management methods for fuel cell applications JF - International Journal of Hydrogen Energy N2 - Online fault diagnostics is a crucial consideration for fuel cell systems, particularly in mobile applications, to limit downtime and degradation, and to increase lifetime. Guided by a critical literature review, in this paper an overview of Health management systems classified in a scheme is presented, introducing commonly utilised methods to diagnose FCs in various applications. In this novel scheme, various Health management system methods are summarised and structured to provide an overview of existing systems including their associated tools. These systems are classified into four categories mainly focused on model-based and non-model-based systems. The individual methods are critically discussed when used individually or combined aimed at further understanding their functionality and suitability in different applications. Additionally, a tool is introduced to evaluate methods from each category based on the scheme presented. This tool applies the technique of matrix evaluation utilising several key parameters to identify the most appropriate methods for a given application. Based on this evaluation, the most suitable methods for each specific application are combined to build an integrated Health management system. KW - Fuel cell KW - Health management system KW - Online diagnostic KW - Fault detection KW - Non-model-based Evaluation Y1 - 2024 U6 - https://doi.org/10.1016/j.ijhydene.2024.05.156 SN - 0360-3199 VL - 70 SP - 370 EP - 388 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Haeger, Gerrit A1 - Bongaerts, Johannes A1 - Siegert, Petra T1 - A convenient ninhydrin assay in 96-well format for amino acid-releasing enzymes using an air-stable reagent JF - Analytical Biochemistry N2 - An improved and convenient ninhydrin assay for aminoacylase activity measurements was developed using the commercial EZ Nin™ reagent. Alternative reagents from literature were also evaluated and compared. The addition of DMSO to the reagent enhanced the solubility of Ruhemann's purple (RP). Furthermore, we found that the use of a basic, aqueous buffer enhances stability of RP. An acidic protocol for the quantification of lysine was developed by addition of glacial acetic acid. The assay allows for parallel processing in a 96-well format with measurements microtiter plates. Y1 - 2022 U6 - https://doi.org/10.1016/j.ab.2022.114819 SN - 1096-0309 IS - 624 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Grande, Marion A1 - Meffert, Elisabeth A1 - Schoenberger, Eva A1 - Jung, Stefanie A1 - Frauenrath, Tobias A1 - Huber, Walter A1 - Hussmann, Katja A1 - Moormann, Mareike A1 - Heim, Stefan T1 - From a concept to a word in a syntactically complete sentence: An fMRI study on spontaneous language production in an overt picture description task JF - NeuroImage N2 - Spontaneous language has rarely been subjected to neuroimaging studies. This study therefore introduces a newly developed method for the analysis of linguistic phenomena observed in continuous language production during fMRI. Most neuroimaging studies investigating language have so far focussed on single word or — to a smaller extent — sentence processing, mostly due to methodological considerations. Natural language production, however, is far more than the mere combination of words to larger units. Therefore, the present study aimed at relating brain activation to linguistic phenomena like word-finding difficulties or syntactic completeness in a continuous language fMRI paradigm. A picture description task with special constraints was used to provoke hesitation phenomena and speech errors. The transcribed speech sample was segmented into events of one second and each event was assigned to one category of a complex schema especially developed for this purpose. The main results were: conceptual planning engages bilateral activation of the precuneus. Successful lexical retrieval is accompanied – particularly in comparison to unsolved word-finding difficulties – by the left middle and superior temporal gyrus. Syntactic completeness is reflected in activation of the left inferior frontal gyrus (IFG) (area 44). In sum, the method has proven to be useful for investigating the neural correlates of lexical and syntactic phenomena in an overt picture description task. This opens up new prospects for the analysis of spontaneous language production during fMRI. Y1 - 2012 U6 - https://doi.org/10.1016/j.neuroimage.2012.03.087 SN - 1522-2586 VL - 61 IS - 3 SP - 702 EP - 714 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Baader, Fabian A1 - Boxberg, Marc S. A1 - Chen, Qian A1 - Förstner, Roger A1 - Kowalski, Julia A1 - Dachwald, Bernd T1 - Field-test performance of an ice-melting probe in a terrestrial analogue environment JF - Icarus N2 - Melting probes are a proven tool for the exploration of thick ice layers and clean sampling of subglacial water on Earth. Their compact size and ease of operation also make them a key technology for the future exploration of icy moons in our Solar System, most prominently Europa and Enceladus. For both mission planning and hardware engineering, metrics such as efficiency and expected performance in terms of achievable speed, power requirements, and necessary heating power have to be known. Theoretical studies aim at describing thermal losses on the one hand, while laboratory experiments and field tests allow an empirical investigation of the true performance on the other hand. To investigate the practical value of a performance model for the operational performance in extraterrestrial environments, we first contrast measured data from terrestrial field tests on temperate and polythermal glaciers with results from basic heat loss models and a melt trajectory model. For this purpose, we propose conventions for the determination of two different efficiencies that can be applied to both measured data and models. One definition of efficiency is related to the melting head only, while the other definition considers the melting probe as a whole. We also present methods to combine several sources of heat loss for probes with a circular cross-section, and to translate the geometry of probes with a non-circular cross-section to analyse them in the same way. The models were selected in a way that minimizes the need to make assumptions about unknown parameters of the probe or the ice environment. The results indicate that currently used models do not yet reliably reproduce the performance of a probe under realistic conditions. Melting velocities and efficiencies are constantly overestimated by 15 to 50 % in the models, but qualitatively agree with the field test data. Hence, losses are observed, that are not yet covered and quantified by the available loss models. We find that the deviation increases with decreasing ice temperature. We suspect that this mismatch is mainly due to the too restrictive idealization of the probe model and the fact that the probe was not operated in an efficiency-optimized manner during the field tests. With respect to space mission engineering, we find that performance and efficiency models must be used with caution in unknown ice environments, as various ice parameters have a significant effect on the melting process. Some of these are difficult to estimate from afar. Y1 - 2023 U6 - https://doi.org/10.1016/j.icarus.2023.115852 N1 - Forschungsdaten hierzu: "Performance data of an ice-melting probe from field tests in two different ice environments" (https://opus.bibliothek.fh-aachen.de/opus4/frontdoor/index/index/docId/10890) IS - 409 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Wilson, Ian D. A1 - Wilson, Claire E. A1 - Scheer, Nico A1 - Dickie, A.P. A1 - Schreiter, K. A1 - Wilson, E. M. A1 - Riley, R. J. A1 - Wehr, R. A1 - Bial, J. T1 - The Pharmacokinetics and Metabolism of Lumiracoxib in Chimeric Humanized and Murinized FRG Mice JF - Biochemical pharmacology Y1 - 2017 U6 - https://doi.org/10.1016/j.bcp.2017.03.015 SN - 1873-2968 VL - Volume 135 SP - 139 EP - 150 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Kob, Malte A1 - Frauenrath, Tobias T1 - A system for parallel measurement of glottis opening and larynx position JF - Biomedical Signal Processing and Control N2 - The simultaneous assessment of glottal dynamics and larynx position can be beneficial for the diagnosis of disordered voice or speech production and swallowing. Up to now, methods either concentrate on assessment of the glottis opening using optical, acoustical or electrical (electroglottography, EGG) methods, or on visualisation of the larynx position using ultrasound, computer tomography or magnetic resonance imaging techniques. The method presented here makes use of a time-multiplex measurement approach of space-resolved transfer impedances through the larynx. The fast sequence of measurements allows a quasi simultaneous assessment of both larynx position and EGG signal using up to 32 transmit–receive signal paths. The system assesses the dynamic opening status of the glottis as well as the vertical and back/forward motion of the larynx. Two electrode-arrays are used for the measurement of the electrical transfer impedance through the neck in different directions. From the acquired data the global and individual conductivity is calculated as well as a 2D point spatial representation of the minimum impedance. The position information is shown together with classical EGG signals allowing a synchronous visual assessment of glottal area and larynx position. A first application to singing voice analysis is presented that indicate a high potential of the method for use as a non-invasive tool in the diagnosis of voice, speech, and swallowing disorders. KW - EGG KW - Transfer impedance KW - Tomography KW - Larynx position KW - Voice assessment Y1 - 2009 U6 - https://doi.org/10.1016/j.bspc.2009.03.004 SN - 1746-8108 VL - 4 IS - 3 SP - 221 EP - 228 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Mues genannt Koers, Lucas A1 - McNeil, S. W. A1 - Radchenko, V. A1 - Paulßen, Elisabeth A1 - Hoehr, Cornelia T1 - Production of Co-58m in a siphon-style liquid target on a medical cyclotron N2 - We present the production of 58mCo on a small, 13 MeV medical cyclotron utilizing a siphon style liquid target system. Different concentrated iron(III)-nitrate solutions of natural isotopic distribution were irradiated at varying initial pressures and subsequently separated by solid phase extraction chromatography. The radio cobalt (58m/gCo and 56Co) was successfully produced with saturation activities of (0.35 ± 0.03) MBq μA−1 for 58mCo with a separation recovery of (75 ± 2) % of cobalt after one separation step utilizing LN-resin. Y1 - 2023 U6 - https://doi.org/10.1016/j.apradiso.2023.110734 SN - 0969-8043 VL - 195 IS - Art. 110734 PB - Elsevier CY - Amsterdam ER -