TY - JOUR A1 - Pangerl, Jonas A1 - Müller, Max A1 - Rück, Thomas A1 - Weigl, Stefan A1 - Bierl, Rudolf T1 - Characterizing a sensitive compact mid-infrared photoacoustic sensor for methane, ethane and acetylene detection considering changing ambient parameters and bulk composition (N2, O2 and H2O) JF - Sensors and Actuators B: Chemical N2 - We present a sensitive and compact interband cascade laser (ICL) based photoacoustic setup for the detection of gaseous hydrocarbons and discuss its applicability towards trace gas analysis. We investigated the performance of the sensor for trace concentrations of methane, ethane and acetylene diluted in nitrogen. The excitation of methane and ethane was accomplished using one tunable diode laser, covering a range from 3360 to 3372 nm, which was replaced by a separate ICL at 3025 nm for acetylene detection. The influence of ambient parameters such as temperature, flow rate and pressure as well as potential cross-sensitivities towards O2 and H2O have been examined in terms of methane and acetylene detection. A series of simulations proved several of these influences to be attributed to relaxation effects. With a 3σ limit of detection (LoD) of 6.8 parts per billion (ppbV) in case of methane, 2.3 ppbV regarding ethane and 3.6 ppbV in terms of acetylene, the sensor demonstrates a great potential for applications in the field of trace gas analysis. KW - Acetylene KW - Cross-sensitivities KW - Ethane KW - Interband cascade laser KW - Methane KW - Photoacoustic spectroscopy KW - Relaxation effects Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:898-opus4-25868 N1 - Corresponding author: Jonas Pangerl VL - 352,1 SP - 1 EP - 12 PB - Elsevier ER - TY - JOUR A1 - Escher, Lukas A1 - Rück, Thomas A1 - Jobst, Simon A1 - Pangerl, Jonas A1 - Bierl, Rudolf A1 - Matysik, Frank-Michael T1 - Photodissociation-Driven Photoacoustic Spectroscopy with UV-LEDs for Ozone Detection JF - Photoacoustics N2 - This study presents the development and evaluation of a UV-LED based photoacoustic (PA) measurement system for ozone (O3) detection to demonstrate its potential for low-cost and accurate sensing while for the first time addressing the importance of photodissociation for PA signal generation for O3 in the UV range. With a detection limit of 7.9 ppbV, the system exhibits a significant advancement over state-of-the-art UV-PA O3 detection and is on par with laser-based setups. Following a novel discussion of the PA signal arising from photodissociation and its products, cross-sensitivity effects due to environmental factors such as temperature and gas composition were systematically analyzed. A digital twin driven compensation for these influences was implemented and evaluated. Despite the challenges associated with modeling the effects of H2O and CO2, the PA system shows considerable potential, though further studies in real world applications must be conducted. KW - Photoacoustic spectroscopy KW - UV-LED KW - Ozone KW - Photodissociation KW - Cross-sensitivity Y1 - 2025 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:898-opus4-80076 SN - 2213-5979 N1 - Corresponding author der OTH Regensburg: Lukas Escher VL - 43 PB - Elsevier BV ER - TY - JOUR A1 - Hausler, Peter A1 - Holzner, Lukas A1 - Ehrnsperger, Matthias A1 - Bierl, Rudolf T1 - Evaluation of the creep strength of samples produced by fused deposition modeling JF - Open Engineering N2 - Data sheets for 3D printing materials typically include softening temperature, impact strength, tensile strength, and stiffness. However, creep strength, an important parameter for components used over an extended period, is usually not included. Nevertheless, this parameter is of significant importance for components that are used over an extended period of time.This study compares the long-term creep behavior of a selection of materials that are commonly used in fused deposition modeling 3D printing. The materials under investigation are acrylonitrile butadiene styrene, acrylonitrile styrene acrylate, polylactic acid, and polycarbonate. In addition, the influence of fiber reinforcements on these materials is also examined. A simple, reproducible test procedure is proposed for users to determine and compare creep resistance of materials. This enables developers to select materials suitable for their own requirements on creep resistance and allows 3D-printing users to compare different materials. Results suggest that fiber reinforcement generally improves creep stability in 3D-printing materials, with GreenTEC Pro Carbon and add:north PC Blend HT LCF showing the most promise in this study. Y1 - 2024 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:898-opus4-79760 N1 - Corresponding author der OTH Regensburg: Peter Hausler VL - 14 IS - 1 PB - de Gruyter ER - TY - JOUR A1 - Reinker, Lukas A1 - Bläsing, Dominic A1 - Bierl, Rudolf A1 - Ulbricht, Sabina A1 - Dendorfer, Sebastian T1 - Correlation of Acceleration Curves in Gravitational Direction for Different Body Segments during High-Impact Jumping Exercises JF - sensors N2 - Osteoporosis is a common disease of old age. However, in many cases, it can be very well prevented and counteracted with physical activity, especially high-impact exercises. Wearables have the potential to provide data that can help with continuous monitoring of patients during therapy phases or preventive exercise programs in everyday life. This study aimed to determine the accuracy and reliability of measured acceleration data at different body positions compared to accelerations at the pelvis during different jumping exercises. Accelerations at the hips have been investigated in previous studies with regard to osteoporosis prevention. Data were collected using an IMU-based motion capture system (Xsens) consisting of 17 sensors. Forty-nine subjects were included in this study. The analysis shows the correlation between impacts and the corresponding drop height, which are dependent on the respective exercise. Very high correlations (0.83–0.94) were found between accelerations at the pelvis and the other measured segments at the upper body. The foot sensors provided very weak correlations (0.20–0.27). Accelerations measured at the pelvis during jumping exercises can be tracked very well on the upper body and upper extremities, including locations where smart devices are typically worn, which gives possibilities for remote and continuous monitoring of programs. KW - osteoporosis KW - inertial measurement units KW - wearable motion-tracking sensors KW - high-impact exercisess Y1 - 2023 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:898-opus4-58217 N1 - Corresponding author: Lukas Reinker N1 - This work was supported by the Bavarian Academic Forum [BayWISS-Verbundkolleg Gesundheit] and the DHZK fond for behavioral cardiovascular diseases [Behaviorale kardiovaskuläre Erkrankungen; grand number: 81Z0400105]. VL - 23 IS - 4 PB - MDPI CY - Basel ER - TY - JOUR A1 - Weigl, Stefan A1 - Feldmeier, Florian A1 - Bierl, Rudolf A1 - Matysik, Frank-Michael T1 - Photoacoustic detection of acetone in N2 and synthetic air using a high power UV LED JF - Sensors Actuators B Chemical N2 - The performance of a photoacoustic trace gas sensor for the detection of acetone in N2 and synthetic air is reported. The sensor system utilises an amplitude modulated UV LED. The light source has an emission maximum at 278 nm and a maximum CW output power of 300 mW according to the datasheet. Three different collimating and focusing approaches have been investigated to guide the highly divergent LED light into the acoustic resonator of the photoacoustic measurement cell. A 3D printed aluminium cell was designed to optimize light coupling by simultaneously minimizing the photoacoustic background signal generation. Hence, the diameter of the resonator was set to a comparable large diameter of 10 mm and the inner walls of the resonator were mirror polished. The additive manufacturing procedure allowed for integration of a spirally formed gas channel, enabling gas heating prior to detection. The sensor performance was investigated by measuring acetone in N2 and synthetic air at different concentrations. The UV LED current was set to 86 % of the maximum value according to the datasheet of the light source in order to increase the lifetime and thermal stability. An Allan-Werle deviation analysis validates a stable sensor performance. The limit of detection (LoD) was determined at a 3σ noise level with a 10 s lock-in amplifier time constant by sampling data points over 20 s with a data acquisition rate of 5 Hz. LoDs of 80.8 ppbV and 19.6 ppbV were obtained for acetone in N2 and synthetic air, respectively. KW - Acetone detection KW - Photoacoustic spectroscopy KW - High power UV LED KW - UV LED collimation system KW - Acetone breath analysis Y1 - 2020 U6 - https://doi.org/10.1016/j.snb.2020.128109 N1 - Corresponding author at: Sensorik-Applikationszentrum (SappZ) der Ostbayerischen Technischen Hochschule Regensburg VL - 316 IS - August SP - 1 EP - 11 PB - Elsevier ER - TY - JOUR A1 - Weigl, Stefan A1 - Wittmann, Elisabeth A1 - Rück, Thomas A1 - Bierl, Rudolf A1 - Matysik, Frank-Michael T1 - Effects of ambient parameters and cross-sensitivities from O2, CO2 and H2O on the photoacoustic detection of acetone in the UV region JF - Sensors Actuators B Chemical N2 - We present a sensitive UV LED photoacoustic setup for the detection of gaseous acetone and discuss its applicability towards breath analysis. We investigated the performance of the sensor for low acetone concentrations down to 0.1 parts per million (ppmV). The influences of temperature, flow, pressure, optical power and LED duty cycle on the measured signal have been examined. To gain a better understanding of the different effects on the photoacoustic signal, correlation analysis was applied and feature importance was determined using a large measured dataset. Furthermore, the cross-sensitivities towards O2, CO2 and H2O have been studied extensively. Finally, the sensor’s performance to detect acetone between 0.1–1 ppmV within gas mixtures simulating breath exhale conditions has been investigated, too. With a limit of detection (LoD) of 12.5 parts per billion (ppbV) (3σ) measured under typical breath exhale gas mixture conditions, the sensor demonstrated a high potential for the application of acetone detection in human breath analysis. KW - Acetone detection KW - Photoacoustic spectroscopy KW - High power UV LED KW - Cross-sensitivities KW - Acetone breath analysis Y1 - 2021 U6 - https://doi.org/10.1016/j.snb.2020.129001 SN - 0925-4005 N1 - Corresponding authors: Stefan Weigl, Elisabeth Wittmann, Thomas Rück, Rudolf Bierl, Frank-Michael Matysik N1 - Corrigendum to “Effects of ambient parameters and cross-sensitivities from O2, CO2 and H2O on the photoacoustic detection of acetone in the UV region” [Sens. Actuators B: Chem. 328 (February 2021) (2020) 129001]; https://doi.org/10.1016/j.snb.2020.129392 IS - 328 PB - Elsevier ER - TY - JOUR A1 - Rück, Thomas A1 - Bierl, Rudolf A1 - Matysik, Frank-Michael T1 - NO2 trace gas monitoring in air using off-beam quartz enhanced photoacoustic spectroscopy (QEPAS) and interference studies towards CO2, H2O and acoustic noise JF - Sensors and Actuators B: Chemical N2 - We present the development and characterization as well as comprehensive interference studies of a photoacoustic NO2 trace gas detection system. The system is based on an off-beam quartz enhanced photoacoustic scheme (off-beam QEPAS) and signal generation was initiated by amplitude modulating a low-cost diode laser emitting at 450 nm. The QEPAS sensor element features double-resonant amplification, still it is only ∼ 5 × 5 × 2.5 mm in size. The individual and combined resonance characteristics were investigated and specified to 52 dB amplification, adding up 15 dB acoustic- and 37 dB mechanical-resonance amplification. The linearity of the photoacoustic signal dependency on the analyte concentration was verified from 200 ppbV to 100 ppmV NO2 in synthetic air. The detection limit (3σ) was determined to 1.8 ppbV using a lock-in time constant of 10 s and an averaging time of 20 s. The normalized noise equivalent absorption coefficient was specified to 2.5·10−8 W cm−1 Hz−0.5. The stability of the signal was investigated over time and a slight drift by 1‰ was observed after 30 min without temperature stabilizing the photoacoustic cell (PAC). Noise analysis was performed by means of Allan deviation and the inverse dependency of response time and precision of the system on the lock-in time constant was outlined. We performed interference analyses towards N2, O2, CO2, H2O and acoustic noise, respectively. Although neither spectral interferences nor losses due to slow NO2 VT-relaxation were observed, O2 was identified to cause a 15% signal drop due to VVNO2-O2-relaxation. Changing H2O concentrations were found to cause acoustic detuning, which cannot be compensated by adjusting the frequency of modulation, because of the double-resonant feature of the PAC. However, alternative approaches of compensation were discussed. Finally, we carried out heavy traffic noise simulations and determined the QEPAS setup to be 46 times less susceptible towards ambient noise compared to standard microphone-based photoacoustic setups. Y1 - 2018 U6 - https://doi.org/10.1016/j.snb.2017.09.039 VL - 255 IS - Part 3, February SP - 2462 EP - 2471 PB - Elsevier ER - TY - JOUR A1 - Rück, Thomas A1 - Bierl, Rudolf A1 - Matysik, Frank-Michael T1 - Development and characterization of a laboratory setup for photoacoustic NO2 determination based on the excitation of electronic 2B2 and 2B1 states using a low-cost semiconductor laser JF - Sensors and Actuators A: Physical N2 - This work gives a detailed characterization of a laboratory setup for photoacoustic NO2 trace gas detection at the ppb level. The signal generation is based on the excitation of electronic 2B2 and 2B1 states using a low-cost semiconductor laser emitting at 450 nm. An acoustic resonator was used for signal amplification and the modulation frequency of the laser was determined to 3395 Hz in order to gain maximum signal amplification. The quality of resonant amplification was determined to 7.9. The gas samples were NO2 calibration gases diluted with pure nitrogen. The signal-to-noise ratio (SNR) dependency on the flow rate Q and the lock-in time constant τLIA was investigated, respectively, and the optimum values were specified to Q = 500 mL/min and τLIA = 2 s. In case of ambient noise, increasing τLIA to 10 s was evaluated as sufficient for SNR preservation. The noise level was measured in the absence of NO2 and it was determined to be composed of 51% electronic noise and 49% gas flow noise. With the analyte concentration ranging from 300 ppbV to 100 ppmV, the linear dependency of the photoacoustic amplitude on the NO2 concentration was specified, the sensitivity was determined to 110 μV/ppmV and the maximum measurement error was calculated to ±0.8%. The detection limit was determined to 2.0 ppbV. Furthermore, the stability of the signal was investigated and a maximum drift of ±1% was observed within a measuring period of 30 min. The response time τ90 was specified to 58 s. All results considered, this photoacoustic measuring system, which is based on low-cost signal generation and detection units, provides an excellent basis in view of developing a portable device for photoacoustic trace gas detection. Y1 - 2017 U6 - https://doi.org/10.1016/j.sna.2017.03.024 VL - 258 SP - 193 EP - 200 PB - Elsevier CY - Amsterdam, Niederlande ER - TY - JOUR A1 - Rück, Thomas A1 - Bierl, Rudolf A1 - Matysik, Frank-Michael T1 - Low-cost photoacoustic NO2 trace gas monitoring at the pptV-level JF - Sensors and Actuators A: Physical N2 - We present the development and the characterization of a photoacoustic NO2 trace gas detection system. The system is based on the implementation of low-cost components, i.e. a mass-produced blue diode laser and a standard MEMS microphone which is commonly built into smartphones, for example. An optimized cell design was realized by means of 3D printing. The linearity of the photoacoustic signal dependency on the analyte concentration was verified from 200 ppbV to 100 ppmV NO2. The detection limit (1σ) was determined to 33 pptV and the normalized noise equivalent absorption coefficient was calculated to 7.0 ∙ 10−10 W cm−1 Hz−1/2. The dynamic range of the system was verified to be linear over three magnitudes of order and the sensitivity was calculated to 814 μV/ppmV. The system was characterized in view of optimal operating parameters, i.e. lock-in time constant τLIA and total mass flow rate, optical performance and signal stability. The mass flow dependend response time of the system was specified to 19 s and an idealized step response to a quasi-Heaviside step function was quantified as a function of τLIA. The quality factor of acoustic resonance was determined to 21.9 and an empirical expression regarding acoustic node shifting is provided. The expression takes into account the radius of the resonator pipe and the radius of the hole, which was drilled into the pipe for microphone coupling. Furthermore, we studied the cross-sensitivity of the photoacoustic signal towards H2O and CO2, respectively. Y1 - 2017 U6 - https://doi.org/10.1016/j.sna.2017.06.036 VL - 263 SP - 501 EP - 509 PB - Elsevier CY - Amsterdam, Niederlande ER - TY - JOUR A1 - van der Weerd, Bastiaan A1 - Bierl, Rudolf A1 - Matysik, Frank-Michael T1 - Trends in Electrochemical Sensing of Blood Gases JF - Bioanalytical Reviews N2 - The monitoring of partial pressures of the blood gases carbon dioxide (pCO2) and oxygen (pO2) is of great importance in clinical diagnostics. The measure of pCO2 and pO2 provides essential information about the patient’s metabolism, gas exchange, ventilation, and acid–base homeostasis. The conventional electrochemical methods for clinical blood gas analysis are based on the potentiometric Severinghaus sensor for carbon dioxide and the amperometric Clark sensor for oxygen. These techniques are well established and are only shortly discussed in this overview. However, in recent years a variety of modifications of these classical sensor concepts and new approaches of electrochemical sensing of pCO2 and pO2 have been introduced. This review summarizes recent developments in this field and discusses the potential for future applications in clinical blood gas analysis. KW - Blood gas analysis KW - Noninvasive blood gas sensor KW - Electrochemical sensor KW - Clinical analysis Y1 - 2016 U6 - https://doi.org/10.1007/11663_2016_1 VL - 6 SP - 263 EP - 280 PB - Springer CY - Berlin ER - TY - JOUR A1 - Zagler, Andreas A1 - Landgraf, Ferdinand A1 - Rück, Thomas A1 - Bierl, Rudolf T1 - Entwicklung eines mikromechanischen kapazitiven Schalldetektors im resonanten Betrieb für die photoakustische Spurengasanalyse JF - 7. MikroSystemTechnik Kongress "MEMS, Mikroelektronik, Systeme", 23.-25. Oktober 2017, München Y1 - 2017 PB - VDE-Verlag CY - Berlin ER - TY - JOUR A1 - Romano, Marco A1 - Micklitz, Matthias A1 - Olbrich, Florian A1 - Bierl, Rudolf A1 - Ehrlich, Ingo A1 - Gebbeken, Norbert T1 - Experimental investigation of damping properties of unidirectionally and fabric reinforced plastics by the free decay method JF - Journal of Achievements in Materials and Manufacturing Engineering N2 - Purpose: of this paper is experimental investigation of damping properties of unidirectionally and fabric reinforced plastics by the free decay method. Design/methodology/approach: For the evaluation of the presumed effect experimental structural dynamic investigations comparing unidirectionally and fabric reinforced plastics are carried out. In detail the free decay behaviour of flat beamlike specimens under fixed-free boundary conditions and relatively constant and reproducible displacement excitation is investigated. Findings: The vibrating structure has been measured by a laser scanning vibrometer PSV 400 from POLYTEC. In both cases evaluation of the results yields enhanced damping properties of the specimens with fabric reinforcement compared to the unidirectionally reinforced specimens. The results justify the presumed acting of a mesomechanic kinematic. Research limitations/implications: The results show that in either case the material damping in terms of the logarithmic decrement of the fabric reinforced material is higher than the material damping in of the unidirectionally reinforced material. Additionally, when the fabric reinforced specimens are addressed, in each case the plain weave reinforced specimens exhibited higher values of the material damping as the twill weave 2/2 reinforced ones. Originality/value: Ondulations in fabrics as a textile semi-finished product are caused by the alternating crossing of warp and fill yarns. In the mesoscopic scale the acting of a mesomechanic kinematic is presumed to enhance the damping properties under cyclic elastic deformation. For the evaluation of the presumed effect experimental structural dynamic investigations comparing unidirectionally and fabric reinforced plastics are carried out. KW - structural vibration KW - damping KW - fibre reinforced plastics KW - mesomechanic scale KW - fabric reinforced layer Y1 - 2014 VL - 63 IS - 2 SP - 65 EP - 80 ER - TY - JOUR A1 - Wunderlich, Lukas A1 - Hausler, Peter A1 - Maerkl, Susanne A1 - Bierl, Rudolf A1 - Hirsch, Thomas T1 - Nanoparticle Determination in Water by LED-Excited Surface Plasmon Resonance Imaging JF - Chemosensors N2 - The increasing popularity of nanoparticles in many applications has led to the fact that these persistent materials pollute our environment and threaten our health. An online sensor system for monitoring the presence of nanoparticles in fresh water would be highly desired. We propose a label-free sensor based on SPR imaging. The sensitivity was enhanced by a factor of about 100 by improving the detector by using a high-resolution camera. This revealed that the light source also needed to be improved by using LED excitation instead of a laser light source. As a receptor, different self-assembled monolayers have been screened. It can be seen that the nanoparticle receptor interaction is of a complex nature. The best system when taking sensitivity as well as reversibility into account is given by a dodecanethiol monolayer on the gold sensor surface. Lanthanide-doped nanoparticles, 29 nm in diameter and with a similar refractive index to the most common silica nanoparticles were detected in water down to 1.5 mu g mL(-1). The sensor can be fully regenerated within one hour without the need for any washing buffer. This sensing concept is expected to be easily adapted for the detection of nanoparticles of different size, shape, and composition, and upon miniaturization, suitable for long-term applications to monitor the quality of water. KW - ENGINEERED NANOPARTICLES KW - imaging KW - nanoparticle KW - plasmon resonance KW - REFRACTIVE-INDEX KW - sensor KW - surface Y1 - 2021 U6 - https://doi.org/10.3390/chemosensors9070175 SN - 2227-9040 VL - 9 IS - 7 SP - 1 EP - 9 PB - MDPI ER - TY - JOUR A1 - Zifarelli, Andrea A1 - Cantatore, Aldo Francesco Pio A1 - Sampaolo, Angelo A1 - Mueller, Max A1 - Rueck, Thomas A1 - Hoelzl, Christine A1 - Rossmadl, Hubert A1 - Patimisco, Pietro A1 - Spagnolo, Vincenzo T1 - Multivariate analysis and digital twin modelling: Alternative approaches to evaluate molecular relaxation in photoacoustic spectroscopy JF - Photoacoustics N2 - A comparative analysis of two different approaches developed to deal with molecular relaxation in photoacoustic spectroscopy is here reported. The first method employs a statistical analysis based on partial least squares regression, while the second method relies on the development of a digital twin of the photoacoustic sensor based on the theoretical modelling of the occurring relaxations. Methane detection within a gas matrix of synthetic air with variable humidity level is selected as case study. An interband cascade laser emitting at 3.345 µm is used to target methane absorption features. Two methane concentration ranges are explored targeting different absorptions, one in the order of part-per-million and one in the order of percent, while water vapor absolute concentration was varied from 0.3 % up to 2 %. The results achieved employing the detection techniques demonstrated the possibility to efficiently retrieve the target gas concentrations with accuracy > 95 % even in the case of strong influence of relaxation effects. KW - digital twin model KW - methane detection over a wide concentration range KW - multivariate analysis KW - Partial Least Squares Regression KW - QEPAS sensor KW - relaxation effects photoacoustic spectroscopy KW - water vapor influence on relaxation Y1 - 2023 U6 - https://doi.org/10.1016/j.pacs.2023.100564 SN - 2213-5979 VL - 33 PB - Elsevier ER - TY - JOUR A1 - Pangerl, Jonas A1 - Sukul, Pritam A1 - Rück, Thomas A1 - Escher, Lukas A1 - Miekisch, Wolfram A1 - Bierl, Rudolf A1 - Matysik, Frank-Michael T1 - Photoacoustic trace-analysis of breath isoprene and acetone via interband- and Quantum Cascade Lasers JF - Sensors and Actuators: B. Chemical N2 - This research presents two laser-based photoacoustic approaches for analyzing exhaled breath isoprene and acetone. The integration of a PTR-ToF-MS as a reference device ensured the reliability and accuracy of the photoacoustic systems that is based on an ICL for isoprene and a QCL for acetone detection. The calibration yielded limits of detection of 26.9 ppbV and 1.7 ppbV, respectively, and corresponding normalized noise equivalent absorption coefficients (NNEAs) of 5.0E-9 Wcm 1Hz 0.5 and 4.9E-9 Wcm 1Hz 0.5. Laboratory as well as real breath sample measurements from alveolar breath revealed a robust system performance, with only one outlier within the static isoprene measurements. However, discrepancies emerged under dynamic breath sampling conditions, emphasizing the need for further optimization. Especially by knowing the dynamic nature and endogenous origin of exhaled isoprene our findings highlight the potential of breath analysis for non-invasive physio-metabolic and pathophysiological monitoring towards point-of-care devices KW - Photoacoustic spectroscopy KW - Breath analysis/profiling KW - Real-time mass spectrometry KW - Isoprene KW - Acetone Y1 - 2025 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:898-opus4-77024 N1 - Corresponding author der OTH Regensburg: Jonas Pangerl VL - 424 PB - Elsevier ER - TY - JOUR A1 - Rück, Thomas A1 - Pangerl, Jonas A1 - Escher, Lukas A1 - Jobst, Simon A1 - Müller, Max A1 - Bierl, Rudolf A1 - Matysik, Frank-Michael T1 - Kinetic cooling in mid-infrared methane photoacoustic spectroscopy: A quantitative analysis via digital twin verification JF - Photoacoustics N2 - This study presents a detailed quantitative analysis of kinetic cooling in methane photoacoustic spectroscopy, leveraging the capabilities of a digital twin model. Using a quantum cascade laser tuned to 1210.01 cm⁻¹, we investigated the effects of varying nitrogen-oxygen matrix compositions on the photoacoustic signals of 15 ppmV methane. Notably, the photoacoustic signal amplitude decreased with increasing oxygen concentration, even falling below the background signal at oxygen levels higher than approximately 6 %V. This phenomenon was attributed to kinetic cooling, where thermal energy is extracted from the surrounding gas molecules rather than added, as validated by complex vector analysis using a previously published digital twin model. The model accurately reproduced complex signal patterns through simulations, providing insights into the underlying molecular mechanisms by quantifying individual collision contributions. These findings underscore the importance of digital twins in understanding the fundamentals of photoacoustic signal generation at the molecular level. Y1 - 2024 U6 - https://doi.org/10.1016/j.pacs.2024.100652 VL - 40 PB - Elsevier ER - TY - JOUR A1 - Jobst, Simon A1 - Recum, Patrick A1 - Écija-Arenas, Ángela A1 - Moser, Elisabeth A1 - Bierl, Rudolf A1 - Hirsch, Thomas T1 - Semi-Selective Array for the Classification of Purines with Surface Plasmon Resonance Imaging and Deep Learning Data Analysis JF - ACS sensors N2 - In process analytics or environmental monitoring, the real-time recording of the composition of complex samples over a long period of time presents a great challenge. Promising solutions are label-free techniques such as surface plasmon resonance (SPR) spectroscopy. They are, however, often limited due to poor reversibility of analyte binding. In this work, we introduce how SPR imaging in combination with a semi-selective functional surface and smart data analysis can identify small and chemically similar molecules. Our sensor uses individual functional spots made from different ratios of graphene oxide and reduced graphene oxide, which generate a unique signal pattern depending on the analyte due to different binding affinities. These patterns allow four purine bases to be distinguished after classification using a convolutional neural network (CNN) at concentrations as low as 50 μM. The validation and test set classification accuracies were constant across multiple measurements on multiple sensors using a standard CNN, which promises to serve as a future method for developing online sensors in complex mixtures. KW - surface plasmon resonance imaging KW - functional surface KW - graphene oxide KW - reduced graphene oxide KW - 2D materials KW - pattern recognition KW - small-molecule sensing Y1 - 2023 U6 - https://doi.org/10.1021/acssensors.3c01114 VL - 8 IS - 9 SP - 3530 EP - 3537 PB - American Chemical Society ER - TY - JOUR A1 - Pangerl, Jonas A1 - Moser, Elisabeth A1 - Müller, Max A1 - Weigl, Stefan A1 - Jobst, Simon A1 - Rück, Thomas A1 - Bierl, Rudolf A1 - Matysik, Frank-Michael T1 - A sub-ppbv-level Acetone and Ethanol Quantum Cascade Laser Based Photoacoustic Sensor– Characterization and Multi-Component Spectra Recording in Synthetic Breath JF - Photoacoustics N2 - Trace gas analysis in breath is challenging due to the vast number of different components. We present a highly sensitive quantum cascade laser based photoacoustic setup for breath analysis. Scanning the range between 8263 and 8270 nm with a spectral resolution of 48 pm, we are able to quantify acetone and ethanol within a typical breath matrix containing water and CO2. We photoacoustically acquired spectra within this region of mid-infra-red light and prove that those spectra do not suffer from non-spectral interferences. The purely additive behavior of a breath sample spectrum was verified by comparing it with the independently acquired single component spectra using Pearson and Spearman correlation coefficients. A previously presented simulation approach is improved and an error attribution study is presented. With a 3σ detection limit of 6.5 ppbv in terms of ethanol and 250 pptv regarding acetone, our system is among the best performing presented so far. KW - Acetone KW - Breath analysis KW - Photoacoustic spectroscopy KW - Quantum cascade laser KW - Spectral simulation Y1 - 2023 U6 - https://doi.org/10.1016/j.pacs.2023.100473 SN - 2213-5979 N1 - Corresponding author: Jonas Pangerl VL - 30 SP - 1 EP - 12 PB - Elsevier ER - TY - JOUR A1 - Moser, Elisabeth A1 - Jobst, Simon A1 - Bierl, Rudolf A1 - Jenko, Frank T1 - A Deep Learning System to Transform Cross-Section Spectra to Varying Environmental Conditions JF - Vibrational Spectroscopy N2 - Absorption cross-sections provide a basis for many gas sensing applications. Therefore, any error in molecular cross-sections caused by varying environmental conditions propagates to spectroscopic applications. Original molecular cross-sections in varying environmental conditions can only be simulated for some molecules, whereas for most multi-atom molecules, one must rely on high-precision measurements at certain environmental configurations. In this study, a deep learning system trained with simulated absorption cross-sections for predicting cross-sections at a different pressure configuration is presented. The system’s capability to transfer to measured, multi-atom cross-sections is demonstrated. Thus, it provides an alternative to (pseudo-) line lists whenever the required information for simulation is unavailable. The predictive performance of the system was evaluated on validation data via simulation, and its transfer learning capabilities were demonstrated on actual measurement chlorine nitrate data. From the comparison between the system and line lists, the system shows slightly worse performance than pseudo-line lists but its predictive quality is still deemed acceptable with less than 5% relative integral change with a highly localized error around the peak center. This opens a promising way for further research to use deep learning to simulate the effect of varying environmental conditions on absorption cross-sections. KW - Spectroscopy KW - Deep learning KW - Simulation KW - Pressure broadening KW - Pseudo-line lists KW - Transfer learning Y1 - 2022 U6 - https://doi.org/10.1016/j.vibspec.2022.103410 SN - 0924-2031 VL - 122 IS - September PB - Elsevier ER - TY - JOUR A1 - Goldschmidt, Jens A1 - Moser, Elisabeth A1 - Nitzsche, Leonard A1 - Bierl, Rudolf A1 - Wöllenstein, Jürgen T1 - Improving the performance of artificial neural networks trained on synthetic data in gas spectroscopy – a study on two sensing approaches JF - tm - Technisches Messen N2 - Artificial neural networks (ANNs) are used in quantitative infrared gas spectroscopy to predict concentrations on multi-component absorption spectra. Training of ANNs requires vast amounts of labelled training data which may be elaborate and time consuming to obtain. Additional data can be gained by the utilization of synthetically generated spectra, but at the cost of systematic deviations to measured data. Here, we present two approaches to train ANNs with a combination of comparatively small, measured data sets and synthetically generated data. For the first approach a neural network is trained hybridly with synthetically generated infrared absorption spectra of mixtures of N2O and CO and measured zero-gas spectra, taken with a mid-infrared dual comb spectrometer. This improves the mean absolute error (MAE) of the network predictions from 0.46 to 0.01 ppmV and 0.24 to 0.01 ppmV for the concentration predictions of N2O and CO respectively for zero-gas measurements which was previously observed for training with purely synthetic data. At the same time a similar performance on spectra from gas mixtures of 0–100 ppmV N2O and 0 to 60 ppmV CO was achieved. For the second approach an ANN pre-trained on synthetic infrared spectra of mixtures of acetone and ethanol is retrained on a small dataset consisting of 26 spectra taken with a mid-infrared photoacoustic spectrometer. In this case the MAE for the concentration predictions of ethanol and acetone are improved by 45 % and 20 % in comparison to purely synthetic training. This shows the capability of using synthetically generated data to train ANNs in combination with small amounts of measured data to further improve neural networks for gas sensing and the transferability between different sensing approaches. N2 - Künstliche neuronale Netze werden in der quantitativen Infrarot-Gasspektroskopie eingesetzt, um Gaskonzentrationen in Multi-Komponenten-Absorptionsspektren vorherzusagen. Das Training von künstlichen neuronalen Netzen benötigt große Mengen an Trainingsdaten, was mit einem hohen Arbeits- und Zeitaufwand verbunden ist. Zusätzliche Trainingsdaten können durch synthetisch generierte Spektren gewonnen werden, sind jedoch mit systematischen Abweichungen zu tatsächlich gemessenen Daten verbunden. In dieser Arbeit werden zwei Ansätze präsentiert, um künstliche neuronale Netze mit einer Kombination aus vergleichsweise kleinen, gemessenen Datensätzen und synthetisch erzeugten Daten zu trainieren. Für den ersten Ansatz wird das neuronale Netz hybrid mit synthetisch erzeugten Infrarot-Absorptionsspektren von Mischungen aus N2O und CO und gemessenen Null-Gas-Spektren trainiert, welche mit einem Doppel-Kamm-Spektrometer im Mittelinfraroten aufgenommen wurden. Dieses Vorgehen verbessert den mittleren, absoluten Fehler der Netzvorhersagen von 0,46 auf 0,01 ppmV und 0,24 auf 0,01 ppmV für N2O bzw. für CO für Null-Gas-Messungen, im Vergleich zu den Vorhersagen des neuronalen Netzes, welches nur mit synthetisch erzeugten Daten trainiert wurde. Gleichzeitig zeigte das hybrid trainierte Netz eine gleichbleibende Performance für Konzentrationsvorhersagen für Spektren aus Gasmischungen von 0 bis 100 ppmV N2O und 0 bis 60 ppmV CO. Für den zweiten Ansatz wird ein neuronales Netz, welches bereits mit synthetischen erzeugten Infrarotspektren von Mischungen aus Aceton und Ethanol trainiert wurde, erneut auf einem kleinen gemessenen Datensatz bestehend aus 26 Spektren trainiert, welche mit einem photoakustischen Spektrometer im mittleren Infrarot aufgenommen wurden. In diesem Fall hat sich der mittlere absolute Fehler der Konzentrationsvorhersage für Ethanol und Aceton um 45 % bzw. 20 % im Vergleich zu einem rein synthetischen Training verbessert. Das zeigt das Potential synthetisch erzeugte Daten für das Training von künstlichen neuronalen Netzen in Kombination mit kleinen gemessenen Datensätzen zu nutzen, um neuronale Netze für den Einsatz im Bereich der Gassensorik zu verbessern und gleichzeitig die Übertragbarkeit der Methodik auf verschiedene Messansätze. Y1 - 2023 U6 - https://doi.org/10.1515/teme-2023-0051 PB - Oldenbourg Wissenschaftsverlag ET - Online veröffentlicht ER - TY - JOUR A1 - Müller, Max A1 - Weigl, Stefan A1 - Müller-Williams, Jennifer A1 - Lindauer, Matthias A1 - Rück, Thomas A1 - Jobst, Simon A1 - Bierl, Rudolf A1 - Matysik, Frank-Michael T1 - Comparison of photoacoustic spectroscopy and cavity ring-down spectroscopy for ambient methane monitoring at Hohenpeißenberg JF - Atmospheric Measurement Techniques N2 - With an atmospheric concentration of approximately 2000 parts per billion (ppbV, 10−9), methane (CH4) is the second most abundant greenhouse gas (GHG) in the atmosphere after carbon dioxide (CO2). The task of long-term and spatially resolved GHG monitoring to verify whether climate policy actions are effective is becoming more crucial as climate change progresses. In this paper we report the CH4 concentration readings of our photoacoustic (PA) sensor over a 5 d period at Hohenpeißenberg, Germany. As a reference device, a calibrated cavity ring-down spectrometer, Picarro G2301, from the meteorological observatory of the German Weather Service (DWD) was employed. Trace gas measurements with photoacoustic instruments promise to provide low detection limits at comparably low costs. However, PA devices are often susceptible to cross-sensitivities related to fluctuating environmental conditions, e.g. ambient humidity. The obtained results show that for PA sensor systems non-radiative relaxation effects induced by varying humidity are a non-negligible factor. Applying algorithm compensation techniques, which are capable of calculating the influence of non-radiative relaxation effects on the photoacoustic signal, increase the accuracy of the photoacoustic sensor significantly. With an average relative deviation of 1.11 % from the G2301, the photoacoustic sensor shows good agreement with the reference instrument. Y1 - 2023 U6 - https://doi.org/10.5194/amt-16-4263-2023 SN - 1867-8548 VL - 16 IS - 18 SP - 4263 EP - 4270 PB - Copernicus Publications ER -