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3. Vibrationally resolved electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy

Author

von Cosel, Jan, Cerezo, Javier, Kern-Michler, Daniela, Neumann, Carsten, van Wilderen, Luuk J. G. W., Bredenbeck, Jens, Santoro, Fabrizio, and Burghardt, Irene

Subjects
Physics - Chemical Physics
Abstract

Vibrationally resolved electronic absorption spectra including the effect of vibrational pre-excitation are computed in order to interpret and predict vibronic transitions that are probed in the Vibrationally Promoted Electronic Resonance (VIPER) experiment [L. J. G. W. van Wilderen et al., Angew. Chem. Int. Ed. 53, 2667 (2014)]. To this end, we employ time-independent and time-dependent methods based on the evaluation of Franck-Condon overlap integrals and Fourier transformation of time-domain wavepacket autocorrelation functions, respectively. The time-independent approach uses a generalized version of the FCclasses method [F. Santoro et al., J. Chem. Phys. 126, 084509 (2007)]. In the time-dependent approach, autocorrelation functions are obtained by wavepacket propagation and by evaluation of analytic expressions, within the harmonic approximation including Duschinsky rotation effects. For several medium-sized polyatomic systems, it is shown that selective pre-excitation of particular vibrational modes leads to a red-shift of the low-frequency edge of the electronic absorption spectrum, which is a prerequisite for the VIPER experiment. This effect is typically most pronounced upon excitation of ring distortion modes within an aromatic pi-system. Theoretical predictions as to which modes show the strongest VIPER effect are found to be in excellent agreement with experiment., Comment: 16 pages, 10 figures

Published
2017
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8. Estimation of soil organic carbon using hyperspectral remote sensing data and a large scale soil spectral library - from laboratory to space

Author

Chabrillat, Sabine, Foerster, Saskia, Neumann, Carsten, Brell, Maximilian, Castaldi, Fabio, Spengler, Daniel, Ward, Kathrin Jennifer, Chabrillat, Sabine, Foerster, Saskia, Neumann, Carsten, Brell, Maximilian, Castaldi, Fabio, Spengler, Daniel, and Ward, Kathrin Jennifer

Abstract

Our soils are the largest terrestrial carbon storage of the planet. With proceeding climate change and to retain food security for a growing human population, the pressure rises to increase the knowledge about the soil’s current status and especially its carbon content. Mapping the status of the soil carbon content presents a challenge, especially for larger areas, since conventional methods require extensive sample collection and expensive laboratory analyses. To fully utilise the soil’s capacity and preserve the its health in the future, it is required to monitor key soil parameters thereby adding a temporal dimension. Therefore, suitable approaches are needed to estimate the carbon content regularly and on larger scales. Soil spectroscopy has the potential to support this aim. At laboratory and airborne scale soil spectroscopy already proved to be an accurate method to estimate certain soil properties. Recently, advanced optical hyperspectral spaceborne imaging sensors have become available that have the potential to create quantitative soil carbon maps. These Earth observation (EO) sensors can also be a future monitoring tool to e.g. combat soil degradation. In this thesis, approaches were developed and applied to evaluate these new hyperspectral EO sensors to map the spectrally active soil organic carbon (SOC) content at different scales. Ground reference data represent a bottle neck but are essential for model generation and evaluation. A potential solution is the additional usage of existing large scale soil spectral libraries (SSLs) which contain information on physiochemical and spectral properties. Thereby, the challenge is the decreasing model accuracy with increasing size of the study site. Therefore, the first aim was to improve the prediction accuracy of SOC content using laboratory spectra and the European wide LUCAS SSL. Especially a memory-based learning approach (local partial least square regression: local PLSR) could improve the prediction accura

Published
2024

13. Unerwartete Vielfalt im Reproduktionsverhalten von Calluna vulgaris.

Author

NEUMANN, CARSTEN, OCHLAST, VANESSA, and PRAUSS, MICHELLE

Abstract

For the frst time, AI algorithms based on drone imagery allow us to deduce quantitative statements on the reproductive behaviour of Calluna vulgaris individuals at the population level – especially with regard to their spatial distribution at several reproductive phases – which can be done individual-specifcally for a large number of individuals. The patterns thus extracted provide surprising insights into the variability of the fowering phenology of populations. For example, there is always an interplay within a population between profusely and weakly fowering individuals. However, their spatial confguration does not provide any recognizable patterns and its temporal appearance between the years does not remain constant. Even though a Calluna population reacts to changing environmental conditions with a median behaviour, i. e. a population fowers a lot or a little on average, no conclusions can be drawn from this as to the individual fowering behaviour. We are still unable to piece together the complex interplay of biotic and abiotic factors to draw a complete picture of the regulatory mechanisms in plant populations. In the future, the use of drones will allow us to generate further information and new knowledge about ecological relationships – in particular about the functioning of complex individual interactions in the realm of fowering plants and their effects on pollinating insects. At the same time, new AI-based evaluation methods are being developed that can map a variety of other plant characteristics and place them in the context of population dynamics so that – based on knowledge – the long-term protection and the development of natural habitats can be implemented. [ABSTRACT FROM AUTHOR]

Published
2024
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22. Aktuelle Praxis der empirischen Antibiotikatherapie bei Spondylodiszitis

Author

Lang, Siegmund, Walter, Nike, Neumann, Carsten, Bärtl, Susanne, Simon, Michaela, Ehrenschwender, Martin, Hitzenbichler, Florian, Alt, Volker, and Rupp, Markus

Abstract

Hintergrund und Fragestellung: Bei der pyogenen Spondylodiszitis gewinnen Infektionen mit Koagulase-negativen Staphylokokken zunehmend an Bedeutung. Eine empirische Antibiose ist insbesondere bei Patienten mit schweren oder progredienten neurologischen Ausfällen sowie hämodynamischer Instabilität und im Falle von kulturnegativen Spondylodiszitiden notwendig. Ob es in Deutschland einheitliche, an das Resistenzprofil angepasste Standards der empirische Antibotikatherapie gibt, ist unklar. Studiendesign und Untersuchungsmethoden: Es wurde an deutschen Universitäts- und berufsgenossenschaftlichen Kliniken, jeweils in den Fachbereichen Orthopädie und Unfallchirurgie, eine Umfrage zur empirischen Antibiotikatherapie bei pyogener Spondylodiszitis durchgeführt. Die Umfrageergebnisse wurden auf das Resistenzprofil der Erreger von 45 Spondylodiszitispatienten, die zwischen 2013 und 2020 in unserer Klinik behandelt wurden, angewandt. Dadurch wurden potenzielle Sensibilitäts- und Resistenzraten für die angegebenen antibiotischen Therapien errechnet. Ergebnisse: Von den 71 angefragten Kliniken antworteten insgesamt 44 (62,0 %). Sechzehn verschiedene Antibiotikatherapien wurden als jeweiliger Standard berichtet. Darunter wurden 14 verschiedene Kombinationstherapien als Therapiestandard angegeben. Die am häufigsten angegebenen empirischen Substanzen, nämlich Amoxicillin-Clavulansäure oder Ampicillin/Sulbactam (29,5 %) und Cephalosporine (18,2 %) zeigten in Bezug auf das zuvor veröffentliche Resistenzprofil hohe potenzielle Resistenzraten von 20,0 % bzw. 35,6 %. Die höchsten potenziellen Sensibilitätsraten wurden durch die Kombinationen Vancomycin + Ampicillin/Sulbactam (91,1 % sensible Erreger), Vancomycin + Piperacillin/Tazobactam (91,1 % sensible Erreger) und Ampicillin/Sulbactam + Teicoplanin (95,6 % sensible Erreger) erreicht. Eine dieser Kombinationen wurde von drei Kliniken (6,8 %) als Standard angegeben. Schlussfolgerung: Die deutschlandweite Umfrage zur empirischen Antibiose bei pyogener Spondylodiszitis hat eine große Heterogenität der Standardtherapien ergeben. Eine Kombination aus einem Breitspektrum-β-Laktam-Antibiotikum mit einem zusätzlichen Glykopeptidantibiotikum kann sinnvoll sein.

Published
2024
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23. Adressen

Author

Hintzenstern, Ulrich v., primary, Arens, Larissa, additional, Bauer, Norbert, additional, Betzenberger, Achim, additional, Cammerer, Ursula, additional, Ebert, Dieter, additional, Erbguth, Frank, additional, Frey, Günter, additional, Gehring, Martin, additional, Haberzeth, Alexander, additional, Heyde, Christoph-E., additional, Hinrichs, Werner, additional, Hintzenstern, Jutta v., additional, Horn, Stephan, additional, Köhnlein, Thomas, additional, Koppenberg, Joachim, additional, Krafft, Tim, additional, Kusche, Dirk, additional, Lehmann, Uwe, additional, Lichy, Gregor, additional, Maleck, Wolfgang H., additional, Maschke, Rolf P., additional, Ochs, Helmut, additional, Reng, Michael, additional, Reuß, Johann, additional, Risack, Dirk, additional, Rossi, Rolando, additional, Rupprecht, Holger, additional, Sasse, Julia, additional, Schaper, Andreas, additional, Schipplick, Martin, additional, Schulz-Drost, Stefan, additional, Sell, Stefan, additional, Strauss, Harald, additional, Ullrich, Odo-Winfried, additional, Weindler, Josef, additional, Weiß, Stefan, additional, von Wietersheim, Hanjo, additional, Wucherer, Michael, additional, Ellinger, Klaus, additional, Feicht, Florian, additional, Fischer, Matthias, additional, Geldner, Götz, additional, Geyer, Karl, additional, Keller, Andreas, additional, Kötter, Katharina, additional, Kretschmer, Rolf, additional, Moecke, Heinzpeter, additional, Neumann, Carsten, additional, Olenik, Daniela, additional, Pohlplatz, Josef, additional, Reinhardt, Thomas, additional, Schulz-Drost, Melanie, additional, Schwalbe, Holger, additional, Sefrin, Peter, additional, Vahrenholt, Jan, additional, Wiesner, Gunther, additional, Wild, Klaus-Joachim, additional, and Wolf, Heinrich, additional

Published
2017
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25. Infrared pre-excitation grants isotopomer-specific photochemistry

Author

Kern-Michler Daniela, Neumann Carsten, Mielke Nicole, Luuk J. G. W. van Wilderen, Reinfelds Matiss, von Cosel Jan, Santoro Fabrizio, Heckel Alexander, Burghardt Irene, and Bredenbeck Jens

Subjects
Physics, QC1-999
Abstract

Species-selective photochemistry is often hampered by overlapping UV-Vis spectra. We overcome this long-standing problem by combined vibrational and electronic excitation as demonstrated by isotopomer selection. The influence of various factors on selectivity is discussed.

Published
2019
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30. Is There a Difference in Clinical Features, Microbiological Epidemiology and Effective Empiric Antimicrobial Therapy Comparing Healthcare-Associated and Community-Acquired Vertebral Osteomyelitis?

Author

Lang, Siegmund, primary, Frömming, Astrid, additional, Walter, Nike, additional, Freigang, Viola, additional, Neumann, Carsten, additional, Loibl, Markus, additional, Ehrenschwender, Martin, additional, Alt, Volker, additional, and Rupp, Markus, additional

Published
2021
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31. Does Dynamic Anterior Plate Fixation Provide Adequate Stability for Traumatic Subaxial Cervical Spine Fractures at Mid-Term Follow-Up?

Author

Kerschbaum, Maximilian, Lang, Siegmund, Fiedler, Lasse, Alt, Volker, Loibl, Markus, and Neumann, Carsten

Subjects
dynamic plate concept, fusion, ddc:610, severe injury, patient reported outcome measurement, lcsh:R, 610 Medizin, lcsh:Medicine, cervical spine trauma, anterior cervical plate, radiological follow-up, Article
Abstract

Background: It remains questionable if the treatment of cervical fractures with dynamic plates in trauma surgery provides adequate stability for unstable fractures with disco-ligamentous injuries. The primary goal of this study was to assess the radiological and mid-term patient-reported outcome of traumatic subaxial cervical fractures treated with different plate systems. Patients and Methods: Patients, treated with anterior cervical discectomy and fusion (ACDF) between 2001 and 2015, using either a dynamic plate (DP: Mambo™, Ulrich, Germany) or a rigid locking plate (RP: CSLP™, Depuy Synthes, USA), were identified. For radiological evaluation, the sagittal alignment, the sagittal anterior translation and the bony consolidation were evaluated. After at least two years, the patient-reported outcome measures (PROM) were evaluated using the German Short-Form 36 (SF-36), Neck Disability Index (NDI) and the EuroQol in 5 Dimensions (EQ-5D) scores. Results: 33 patients met the inclusion criteria (DP: 13, RP:20). Twenty-six patients suffered from AO Type B or C fractures. Both the sagittal alignment and the sagittal translation could be sufficiently improved in both groups (p ≥ 0.05). No significant loss of reduction could be observed at the follow-up in both groups (p ≥ 0.05). Bony consolidation could be observed in 30 patients (DP: 12/13 (92%), RP: 18/20 (90%), (p ≥ 0.05)). In 20 patients, PROMs could be evaluated (follow-up: 71.2 ± 25.5 months). The whole cohort showed satisfactory PROM results (EQ-5D: 72.0 ± 4.9, SF-36 PCS: 41.9 ± 16.2, MCS: 45.4 ± 14.9, NDI: 11.0 ± 9.1). without significant differences between the DP and RP group (p ≥ 0.05) Conclusion: The dynamic plate concept provides enough stability without a difference in fusion rates in comparison to rigid locking plates in a population that mostly suffered fragile fractures.

Published
2021

34. Soil organic carbon estimation using VNIR–SWIR spectroscopy: The effect of multiple sensors and scanning conditions

Author

UCL - SST/ELI/ELIC - Earth & Climate, Gholizadeh, Asa, Neumann, Carsten, Chabrillat, Sabine, van Wesemael, Bas, Castaldi, Fabio, Borůvka, Luboš, Sanderman, Jonathan, Klement, Aleš, Hohmann, Christian, UCL - SST/ELI/ELIC - Earth & Climate, Gholizadeh, Asa, Neumann, Carsten, Chabrillat, Sabine, van Wesemael, Bas, Castaldi, Fabio, Borůvka, Luboš, Sanderman, Jonathan, Klement, Aleš, and Hohmann, Christian

Abstract

Visible–near infrared–shortwave infrared (VNIR–SWIR) spectroscopy is being increasingly used for soil organic carbon (SOC) assessment. Common practice consists of scanning soil samples using a single spectrometer. Considerations have rarely been documented of the effects of using multiple instruments and scanning conditions on SOC model calibration that occur when merging soil spectral libraries (SSLs), particularly in soils with low SOC concentration and using both field spectroradiometers and laboratory fixed spectrometers. To address this gap, we scanned 143 low-SOC-content soil samples using three spectrometers (ASD FieldSpec 3, ASD FieldSpec 4, and FOSS XDS) and four setup features - FOSS, contact probe (CP), dark-box (DB), and open laboratory (LAB) - at three laboratories. The application of an internal soil standard (ISS) to align one laboratory spectrum with another for spectral correction and spectral merging of various SSLs was examined. SOC models were developed using i) data from each single spectrometer – single laboratory separately and ii) merged data from multiple spectrometers – different laboratories, applying the 1st derivatives of spectra and random forest (RF) regression. The results indicate that the spectral shape and wavelength position of key features obtained from all spectrometers and setups did not show any noticeable differences, though spectra based on FOSS setup, particularly on low-SOC samples, demonstrated greater range in absolute derivative values regardless of ISS application. The derivative ISS-corrected spectra showed less variation among different spectrometers compared to their uncorrected raw reflectance spectra. All single spectrometer models predicted SOC reasonably well. However, the spectra acquired by the FOSS setup predicted SOC more accurately (R² = 0.77, RPIQ = 3.30, RMSE = 0.22 %, and SD = 0.04) than the spectra acquired by the other setups. The models derived from merged uncorrected raw reflectance spectra yielded p

Published
2021

35. Traumatologie

Author

Arens, Larissa, primary, Frey, Günter, additional, Heyde, Christoph-E., additional, Hintzenstern, Ulrich v., additional, Kretschmer, Rolf, additional, Lehmann, Uwe, additional, Neumann, Carsten, additional, Rossi, Rolando, additional, Rupprecht, Holger, additional, Strauss, Harald, additional, Ullrich, Odo-Winfried, additional, and Wucherer, Michael, additional

Published
2014
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36. Arbeitstechniken

Author

Betzenberger, Achim, primary, Geldner, Götz, additional, Hintzenstern, Ulrich v., additional, Keller, Andreas, additional, Kretschmer, Rolf, additional, Kusche, Dirk, additional, Lichy, Gregor, additional, Maschke, Rolf P., additional, Neumann, Carsten, additional, Pohlplatz, Josef, additional, Reuß, Johann, additional, Sasse, Julia, additional, Schwalbe, Holger, additional, Strauss, Harald, additional, and Vahrenholt, Jan, additional

Published
2014
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37. Adressen

Author

Hintzenstern, Ulrich v., primary, Arens, Larissa, additional, Bauer, Norbert, additional, Betzenberger, Achim, additional, Cammerer, Ursula, additional, Ebert, Dieter, additional, Ellinger, Klaus, additional, Erbguth, Frank, additional, Feicht, Florian, additional, Fischer, Matthias, additional, Frey, Günter, additional, Gehring, Martin, additional, Geldner, Götz, additional, Geyer, Karl, additional, Heyde, Christoph-E., additional, Hinrichs, Werner, additional, Hintzenstern, Jutta v., additional, Horn, Stephan, additional, Keller, Andreas, additional, Köhnlein, Thomas, additional, Kötter, Katharina, additional, Koppenberg, Joachim, additional, Krafft, Tim, additional, Kretschmer, Rolf, additional, Kusche, Dirk, additional, Lehmann, Uwe, additional, Lichy, Gregor, additional, Maleck, Wolfgang H., additional, Maschke, Rolf P., additional, Moecke, Heinzpeter, additional, Neumann, Carsten, additional, Ochs, Helmut, additional, Olenik, Daniela, additional, Pohlplatz, Josef, additional, Reinhardt, Thomas, additional, Reuß, Johann, additional, Risack, Dirk, additional, Rossi, Rolando, additional, Rupprecht, Holger, additional, Sasse, Julia, additional, Schaper, Andreas, additional, Schipplick, Martin, additional, Schulz-Drost, Melanie, additional, Schwalbe, Holger, additional, Sefrin, Peter, additional, Sell, Stefan, additional, Strauss, Harald, additional, Ullrich, Odo-Winfried, additional, Vahrenholt, Jan, additional, Weindler, Josef, additional, Weiß, Stefan, additional, Wiesner, Gunther, additional, Wietersheim, Hanjo von, additional, Wild, Klaus-Joachim, additional, Wolf, Heinrich, additional, Wucherer, Michael, additional, Hetz, Wolfgang, additional, Hintzenstern, Krischan v., additional, Horn, Ina, additional, Koch, Peter, additional, Kögler, Wolfgang, additional, Poppe, Reinhard, additional, and Waitz, Gerhard, additional

Published
2014
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38. Infektionen der Wirbelsäule

Author

Lang, Siegmund, primary, Rupp, Markus, additional, Hanses, Frank, additional, Neumann, Carsten, additional, Loibl, Markus, additional, and Alt, Volker, additional

Published
2021
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40. Traumatologie

Author

Arens, Larissa, primary, Frey, Günter, additional, Heyde, Christoph-E., additional, Hintzenstern, Ulrich v., additional, Kretschmer, Rolf, additional, Lehmann, Uwe, additional, Neumann, Carsten, additional, Rossi, Rolando, additional, Rupprecht, Holger, additional, Strauss, Harald, additional, Ullrich, Odo-Winfried, additional, and Wucherer, Michael, additional

Published
2010
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41. Adressen

Author

Hintzenstern, Ulrich v., primary, Arens, Larissa, additional, Bauer, Norbert, additional, Betzenberger, Achim, additional, Cammerer, Ursula, additional, Ebert, Dieter, additional, Ellinger, Klaus, additional, Erbguth, Frank, additional, Feicht, Florian, additional, Fischer, Matthias, additional, Frey, Günter, additional, Gehring, Martin, additional, Geldner, Götz, additional, Geyer, Karl, additional, Hetz, Wolfgang, additional, Heyde, Christoph-E., additional, Hinrichs, Werner, additional, Hintzenstern, Jutta v., additional, Hintzenstern, Krischan v., additional, Horn, Ina, additional, Horn, Stephan, additional, Keller, Andreas, additional, Koch, Peter, additional, Kögler, Wolfgang, additional, Köhnlein, Thomas, additional, Kötter, Katharina, additional, Krafft, Tim, additional, Kretschmer, Rolf, additional, Kusche, Dirk, additional, Lehmann, Uwe, additional, Lichy, Gregor, additional, Maleck, Wolfgang H., additional, Maschke, Rolf P., additional, Moecke, Heinzpeter, additional, Neumann, Carsten, additional, Olenik, Daniela, additional, Pohlplatz, Josef, additional, Poppe, Reinhard, additional, Reinhardt, Thomas, additional, Reuß, Johann, additional, Risack, Dirk, additional, Rossi, Rolando, additional, Rupprecht, Holger, additional, Sasse, Julia, additional, Schaper, Andreas, additional, Schipplick, Martin, additional, Schulz-Drost, Melanie, additional, Sefrin, Peter, additional, Sell, Stefan, additional, Strauss, Harald, additional, Ullrich, Odo-Winfried, additional, Vahrenholt, Jan, additional, Waitz, Gerhard, additional, Weindler, Josef, additional, Weiß, Stefan, additional, Wiesner, Gunther, additional, von Wietersheim, Hanjo, additional, Wild, Klaus-Joachim, additional, Wolf, Heinrich, additional, Wucherer, Michael, additional, Hasenfuß, Stefan, additional, Kreuser, Karl, additional, Plantiko, Peter, additional, Spitzenpfeil, Ernst A., additional, and Welte, Tobias, additional

Published
2010
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42. Arbeitstechniken

Author

Betzenberger, Achim, primary, Geldner, Götz, additional, Hintzenstern, Ulrich v., additional, Keller, Andreas, additional, Koch, Peter, additional, Kretschmer, Rolf, additional, Kusche, Dirk, additional, Lichy, Gregor, additional, Maschke, Rolf P., additional, Neumann, Carsten, additional, Pohlplatz, Josef, additional, Reuß, Johann, additional, Sasse, Julia, additional, Strauss, Harald, additional, and Vahrenholt, Jan, additional

Published
2010
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49. Arbeitstechniken

Author

Betzenberger, Achim, primary, Geldner, Götz, additional, Hasenfuß, Stefan, additional, v. Hintzenstern, Ulrich, additional, Keller, Andreas, additional, Koch, Peter, additional, Kretschmer, Rolf, additional, Kusche, Dirk, additional, Langer, Georg, additional, Maschke, Rolf P., additional, Neumann, Carsten, additional, Pohlplatz, Josef, additional, Sasse, Julia, additional, Strauss, Harald, additional, and Vahrenholt, Jan, additional

Published
2007
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50. Traumatologie

Author

Arens, Larissa, primary, Frey, Günter, additional, Heyde, Christoph-E., additional, v. Hintzenstern, Ulrich, additional, Kretschmer, Rolf, additional, Lehmann, Uwe, additional, Neumann, Carsten, additional, Rossi, Rolando, additional, Rupprecht, Holger, additional, Strauss, Harald, additional, Ullrich, Odo-Winfried, additional, and Wucherer, Michael, additional

Published
2007
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