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- ItemEvaluation of shifted excitation Raman difference spectroscopy and comparison to computational background correction methods applied to biochemical Raman spectra(Basel : MDPI, 2017) Cordero, Eliana; Korinth, Florian; Stiebing, Clara; Krafft, Christoph; Schie, Iwan W.; Popp, JürgenRaman spectroscopy provides label-free biochemical information from tissue samples without complicated sample preparation. The clinical capability of Raman spectroscopy has been demonstrated in a wide range of in vitro and in vivo applications. However, a challenge for in vivo applications is the simultaneous excitation of auto-fluorescence in the majority of tissues of interest, such as liver, bladder, brain, and others. Raman bands are then superimposed on a fluorescence background, which can be several orders of magnitude larger than the Raman signal. To eliminate the disturbing fluorescence background, several approaches are available. Among instrumentational methods shifted excitation Raman difference spectroscopy (SERDS) has been widely applied and studied. Similarly, computational techniques, for instance extended multiplicative scatter correction (EMSC), have also been employed to remove undesired background contributions. Here, we present a theoretical and experimental evaluation and comparison of fluorescence background removal approaches for Raman spectra based on SERDS and EMSC.
- ItemCounterfeit and substandard test of the antimalarial tablet Riamet® by means of Raman hyperspectral multicomponent analysis(Basel : MDPI, 2019) Frosch, Timea; Wyrwich, Elisabeth; Yan, Di; Domes, Christian; Domes, Robert; Popp, Jürgen; Frosch, TorstenThe fight against counterfeit pharmaceuticals is a global issue of utmost importance, as failed medication results in millions of deaths every year. Particularly affected are antimalarial tablets. A very important issue is the identification of substandard tablets that do not contain the nominal amounts of the active pharmaceutical ingredient (API), and the differentiation between genuine products and products without any active ingredient or with a false active ingredient. This work presents a novel approach based on fiber-array based Raman hyperspectral imaging to qualify and quantify the antimalarial APIs lumefantrine and artemether directly and non-invasively in a tablet in a time-efficient way. The investigations were carried out with the antimalarial tablet Riamet® and self-made model tablets, which were used as examples of counterfeits and substandard. Partial least-squares regression modeling and density functional theory calculations were carried out for quantification of lumefantrine and artemether and for spectral band assignment. The most prominent differentiating vibrational signatures of the APIs were presented.
- ItemMonitoring Agronomic Parameters of Winter Wheat Crops with Low-Cost UAV Imagery(Basel : MDPI, 2016) Schirrmann, Michael; Giebel, Antje; Gleiniger, Franziska; Pflanz, Michael; Lentschke, Jan; Dammer, Karl-HeinzMonitoring the dynamics in wheat crops requires near-term observations with high spatial resolution due to the complex factors influencing wheat growth variability. We studied the prospects for monitoring the biophysical parameters and nitrogen status in wheat crops with low-cost imagery acquired from unmanned aerial vehicles (UAV) over an 11 ha field. Flight missions were conducted at approximately 50 m in altitude with a commercial copter and camera system—three missions were performed between booting and maturing of the wheat plants and one mission after tillage. Ultra-high resolution orthoimages of 1.2 cm·px−1 and surface models were generated for each mission from the standard red, green and blue (RGB) aerial images. The image variables were extracted from image tone and surface models, e.g., RGB ratios, crop coverage and plant height. During each mission, 20 plots within the wheat canopy with 1 × 1 m2 sample support were selected in the field, and the leaf area index, plant height, fresh and dry biomass and nitrogen concentrations were measured. From the generated UAV imagery, we were able to follow the changes in early senescence at the individual plant level in the wheat crops. Changes in the pattern of the wheat canopy varied drastically from one mission to the next, which supported the need for instantaneous observations, as delivered by UAV imagery. The correlations between the biophysical parameters and image variables were highly significant during each mission, and the regression models calculated with the principal components of the image variables yielded R2 values between 0.70 and 0.97. In contrast, the models of the nitrogen concentrations yielded low R2 values with the best model obtained at flowering (R2 = 0.65). The nitrogen nutrition index was calculated with an accuracy of 0.10 to 0.11 NNI for each mission. For all models, information about the surface models and image tone was important. We conclude that low-cost RGB UAV imagery will strongly aid farmers in observing biophysical characteristics, but it is limited for observing the nitrogen status within wheat crops.
- ItemMicrofluidic Cultivation and Laser Tweezers Raman Spectroscopy of E. coli under Antibiotic Stress(Basel : MDPI, 2018) Pilát, Zdeněk; Bernatová, Silvie; Ježek, Jan; Kirchhoff, Johanna; Tannert, Astrid; Neugebauer, Ute; Samek, Ota; Zemánek, PavelAnalyzing the cells in various body fluids can greatly deepen the understanding of the mechanisms governing the cellular physiology. Due to the variability of physiological and metabolic states, it is important to be able to perform such studies on individual cells. Therefore, we developed an optofluidic system in which we precisely manipulated and monitored individual cells of Escherichia coli. We tested optical micromanipulation in a microfluidic chamber chip by transferring individual bacteria into the chambers. We then subjected the cells in the chambers to antibiotic cefotaxime and we observed the changes by using time-lapse microscopy. Separately, we used laser tweezers Raman spectroscopy (LTRS) in a different micro-chamber chip to manipulate and analyze individual cefotaxime-treated E. coli cells. Additionally, we performed conventional Raman micro-spectroscopic measurements of E. coli cells in a micro-chamber. We found observable changes in the cellular morphology (cell elongation) and in Raman spectra, which were consistent with other recently published observations. The principal component analysis (PCA) of Raman data distinguished between the cefotaxime treated cells and control. We tested the capabilities of the optofluidic system and found it to be a reliable and versatile solution for this class of microbiological experiments.
- ItemPlasma enhanced complete oxidation of ultrathin epitaxial praseodymia films on Si(111)(Basel : MDPI, 2015) Kuschel, Olga; Dieck, Florian; Wilkens, Henrik; Gevers, Sebastian; Rodewald, Jari; Otte, Christian; Zoellner, Marvin Hartwig; Niu, Gang; Schroeder, Thomas; Wollschläger, JoachimPraseodymia films have been exposed to oxygen plasma at room temperature after deposition on Si(111) via molecular beam epitaxy. Different parameters as film thickness, exposure time and flux during plasma treatment have been varied to study their influence on the oxygen plasma oxidation process. The surface near regions have been investigated by means of X-ray photoelectron spectroscopy showing that the plasma treatment transforms the stoichiometry of the films from Pr2O3 to PrO2. Closer inspection of the bulk properties of the films by means of synchrotron radiation based X-ray reflectometry and diffraction confirms this transformation if the films are thicker than some critical thickness of 6 nm. The layer distance of these films is extremely small verifying the completeness of the plasma oxidation process. Thinner films, however, cannot be transformed completely. For all films, less oxidized very thin interlayers are detected by these experimental techniques.
- ItemStrong ferromagnetically-coupled spin valve sensor devices for droplet magnetofluidics(Basel : MDPI, 2015) Lin, Gungun; Makarov, Denys; Schmidt, Oliver GWe report a magnetofluidic device with integrated strong ferromagnetically-coupled and hysteresis-free spin valve sensors for dynamic monitoring of ferrofluid droplets in microfluidics. The strong ferromagnetic coupling between the free layer and the pinned layer of spin valve sensors is achieved by reducing the spacer thickness, while the hysteresis of the free layer is eliminated by the interplay between shape anisotropy and the strength of coupling. The increased ferromagnetic coupling field up to the remarkable 70 Oe, which is five-times larger than conventional solutions, brings key advantages for dynamic sensing, e.g., a larger biasing field giving rise to larger detection signals, facilitating the operation of devices without saturation of the sensors. Studies on the fundamental effects of an external magnetic field on the evolution of the shape of droplets, as enabled by the non-visual monitoring capability of the device, provides crucial information for future development of a magnetofluidic device for multiplexed assays.
- ItemResonance Raman Spectro-Electrochemistry to Illuminate Photo-Induced Molecular Reaction Pathways(Basel : MDPI, 2019) Zedler, Linda; Krieck, Sven; Kupfer, Stephan; Dietzek, BenjaminElectron transfer reactions play a key role for artificial solar energy conversion, however, the underlying reaction mechanisms and the interplay with the molecular structure are still poorly understood due to the complexity of the reaction pathways and ultrafast timescales. In order to investigate such light-induced reaction pathways, a new spectroscopic tool has been applied, which combines UV-vis and resonance Raman spectroscopy at multiple excitation wavelengths with electrochemistry in a thin-layer electrochemical cell to study [RuII(tbtpy)2]2+ (tbtpy = tri-tert-butyl-2,2′:6′,2′′-terpyridine) as a model compound for the photo-activated electron donor in structurally related molecular and supramolecular assemblies. The new spectroscopic method substantiates previous suggestions regarding the reduction mechanism of this complex by localizing photo-electrons and identifying structural changes of metastable intermediates along the reaction cascade. This has been realized by monitoring selective enhancement of Raman-active vibrations associated with structural changes upon electronic absorption when tuning the excitation wavelength into new UV-vis absorption bands of intermediate structures. Additional interpretation of shifts in Raman band positions upon reduction with the help of quantum chemical calculations provides a consistent picture of the sequential reduction of the individual terpyridine ligands, i.e., the first reduction results in the monocation [(tbtpy)Ru(tbtpy•)]+, while the second reduction generates [(tbtpy•)Ru(tbtpy•)]0 of triplet multiplicity. Therefore, the combination of this versatile spectro-electrochemical tool allows us to deepen the fundamental understanding of light-induced charge transfer processes in more relevant and complex systems.
- ItemInfluence of water on tribolayer growth when lubricating steel with a fluorinated phosphonium dicyanamide ionic liquid(Basel : MDPI, 2019) Urtis, L.A.; Arcifa, A.; Zhang, P.; Du, J.; Fantauzzi, M.; Rauber, D.; Hempelmann, R.; Kraus, T.; Rossi, A.; Spencer, N.D.This work aims to elucidate the role of environmental humidity on the tribological behavior of steel surfaces lubricated with an ionic liquid comprised of a fluorinated phosphonium cation-tributyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-octyl-phosphonium-and a dicyanamide anion (i.e. N(CN) 2 - ). Ball-on-disk tribotests were carried out at room temperature and at various levels of relative humidity (RH). Water was found to be required to promote the formation of a tribofilm over the contact area. The reaction layer exhibited a patchy morphology, which resembles that observed formed with conventional antiwear additives such as ZnDTP. A surface-chemical analysis of the tribofilm indicated that the tribofilm is composed of fluorides, oxides, and phosphates, pointing to a stress-induced degradation of the ions and corrosion of the sliding counterparts, which is enabled by the presence of water at the sliding interface. © 2019 by the authors.
- ItemInfrared ellipsometric study of hydrogen-bonded long-chain thiolates on gold: Towards resolving structural details(Basel : MDPI, 2011) Tsankov, Dimiter; Philipova, Irena; Kostova, Kalina; Hinrichs, KarstenA set of newly synthesized aryl-substituted amides of 16-mercaptohexadecanoic acid (R = 4-OH; 3,5-di-OH) are self-assembled on Au(111) substrate. Self assembled monolayers (SAMs) formed by these molecules are studied by ellipsometry from infrared to visible spectral range. Best fit calculations based on the three-phase optical model are employed in order to determine the average tilt angle of the hydrocarbon chains. The data revealed that the SAMs reside in a crystalline-like environment as the long methylene chains predominantly exist in all-trans conformation. The calculated tilt angle of the hydrocarbon chain is decreased by approximately 12° in comparison with the one for the correspondent long-chain n-alkyl thiols. Strong hydrogen bonded networks were detected between the amide proton and the carbonyl oxygen as well as between hydroxyl groups in the end aryl substituents. The transition dipole moments of the C=O, N-H and O-H modes are oriented almost parallel to the gold surface.
- ItemIdentification of dust sources in a Saharan dust hot-spot and their implementation in a dust-emission model(Basel : MDPI, 2019) Feuerstein, Stefanie; Schepanski, KerstinAlthough mineral dust plays a key role in the Earth’s climate system and in climate and weather prediction, models still have difficulties in predicting the amount and distribution of mineral dust in the atmosphere. One reason for this is the limited understanding of the distribution of dust sources and their behavior with respect to their spatiotemporal variability in activity. For a better estimation of the atmospheric dust load, this paper presents an approach to localize dust sources and thereby estimate the sediment supply for a study area centered on the Aïr Massif in Niger with a north–south extent of 16 ∘ –22 ∘ N and an east–west extent of 4 ∘ –12 ∘ E. This approach uses optical Sentinel-2 data at visible and near infrared wavelengths together with HydroSHEDS flow accumulation data to localize ephemeral riverbeds. Visible channels from Sentinel-2 data are used to detect sand sheets and dunes. The identified sediment supply map was compared to the dust source activation frequency derived from the analysis of Desert-Dust-RGB imagery from the Meteosat Second Generation series of satellites. This comparison reveals the strong connection between dust activity, prevailing meteorology and sediment supply. In a second step, the sediment supply information was implemented in a dust-emission model. The simulated emission flux shows how much the model results benefit from the updated sediment supply information in localizing the main dust sources and in retrieving the seasonality of dust activity from these sources. The described approach to characterize dust sources can be implemented in other regional model studies, or even globally, and can thereby help to get a more accurate picture of dust source distribution and a more realistic estimation of the atmospheric dust load.