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 - Müller, Max A1 - Rück, Thomas A1 - Jobst, Simon A1 - Pangerl, Jonas A1 - Weigl, Stefan A1 - Bierl, Rudolf A1 - Matysik, Frank-Michael T1 - An Algorithmic Approach to Compute the Effect of Non-Radiative Relaxation Processes in Photoacoustic Spectroscopy JF - Photoacoustics N2 - Successful transfer of photoacoustic gas sensors from laboratory to real-life applications requires knowledge about potential cross-sensitivities towards environmental and gas matrix changes. Multi-dimensional calibration in case of cross-sensitivities can become very complex or even unfeasible. To address this challenge, we present a novel algorithm to compute the collision based non-radiative efficiency and phase lag of energy relaxation on a molecular level (CoNRad) for photoacoustic signal calculation. This algorithmic approach allows to calculate the entire elaxation cascade of arbitrarily complex systems, yielding a theoretical photoacoustic signal. In this work the influence of varying bulk compositions, i.e. nitrogen (N2), oxygen (O2) and water (H2O) on the photoacoustic signal during methane (CH4) detection is demonstrated. The applicability of the algorithm to other photoacoustic setups is shown exemplary by applying it to the relaxational system investigated in [1]. Hayden et al. examined the effect of water on photoacoustic carbon monoxide (CO) detection. Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:898-opus4-39935 N1 - Corresponding author: Max Müller VL - 26 PB - Elsevier ER - TY - INPR A1 - Rück, Thomas A1 - Müller, Max A1 - Jobst, Simon A1 - Weigl, Stefan A1 - Pangerl, Jonas A1 - Bierl, Rudolf A1 - Matysik, Frank-Michael T1 - Digital Twin of a Photoacoustic Trace Gas Sensor for Monitoring Methane in Complex Gas Compositions N2 - The digitalization of industrial processes requires smart sensor systems. Photoacoustic spectroscopy is well suited for this purpose as it allows for small-sized and low-cost trace gas analysis. However, the method is susceptible to changes in measurement conditions and standard calibration routines often fail to correct for all changes. We therefore created a Digital Twin (DT) of a photoacoustic trace gas sensor for methane and evaluated it regarding variations in gas composition (CH4, N2, O2, CO2, H2O), temperature and pressure. With a mean absolute percentage error of 0.8 % the accuracy of the sensor after DT compensation significantly exceeds the 24 % achieved based on standard calibration in nitrogen. For the first time, we can fully analytically compute the photoacoustic signal under moderate ambient conditions with an error in the ppbV range by taking a holistic approach. Assuming knowledge of the underlying energy transfer processes, the model of this Digital Twin can be adapted to any microphone based photoacoustic sensor for monitoring any analyte species. Y1 - 2022 U6 - https://doi.org/10.2139/ssrn.4215170 PB - Elsevier / SSRN ER - TY - CHAP A1 - Müller, Max A1 - Rück, Thomas A1 - Jobst, Simon A1 - Pangerl, Jonas A1 - Bierl, Rudolf A1 - Matysik, Frank-Michael T1 - Creating a Digital Twin of a Photoacoustic Gas Sensor for Methane Detection in Complex Gas Matrices T2 - Proceedings Optical Sensors and Sensing Congress 2022 (AIS, LACSEA, Sensors, ES): 11–15 July 2022, Vancouver, British Columbia, Canada N2 - We present the calculation results from a digital twin (DT) of our photoacoustic (PA) sensor for methane detection, regarding gas composition, temperature and pressure variations. Y1 - 2022 SN - 978-1-957171-10-4 U6 - https://doi.org/10.1364/LACSEA.2022.LW4D.2 PB - Optica Publishing Group ER - TY - INPR 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 - Ambient methane monitoring at Hohenpeißenberg utilizing photoacoustic spectroscopy and cavity ring down spectroscopy 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 five day period at Hohenpeißenberg, Germany. As a reference device a calibrated cavity ringdown spectrometer Picarro G2301 from the meteorological observatory 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 environmental influences. The obtained results show that relaxation effects due to fluctuating environmental conditions, e.g. ambient humidity, are a non-negligible factor in PA sensor systems. Applying algorithm compensation techniques, which are capable of calculating the influence of relaxational 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/egusphere-2023-1010 ER - TY - JOUR A1 - Rück, Thomas A1 - Müller, Max A1 - Jobst, Simon A1 - Weigl, Stefan A1 - Pangerl, Jonas A1 - Bierl, Rudolf A1 - Matysik, Frank-Michael T1 - Digital Twin of a Photoacoustic Trace Gas Sensor for Monitoring Methane in Complex Gas Compositions JF - Sensors and Actuators B: Chemical N2 - The digitalization of industrial processes requires smart sensor systems. Photoacoustic spectroscopy is well suited for this purpose as it allows for small-sized and low-cost trace gas analysis. However, the method is susceptible to changes in measurement conditions and standard calibration routines often fail to correct for all changes. We therefore created a Digital Twin (DT) of a photoacoustic trace gas sensor for methane and evaluated it regarding variations in gas composition (CH4, N2, O2, CO2, H2O), temperature and pressure. With a mean absolute percentage error of 0.8 % the accuracy of the sensor after DT compensation significantly exceeds the 24 % achieved based on standard calibration in nitrogen. For the first time, we can fully analytically compute the photoacoustic signal under moderate ambient conditions with an error in the ppbV range by taking a holistic approach. Assuming knowledge of the underlying energy transfer processes, the model of this Digital Twin can be adapted to any microphone based photoacoustic sensor for monitoring any analyte species. KW - Digital Twin KW - Photoacoustic spectroscopy KW - Smart sensor KW - Acoustic resonance monitoring KW - CoNRad KW - Calibration-free method Y1 - 2023 U6 - https://doi.org/10.1016/j.snb.2022.133119 N1 - Preprint unter: https://doi.org/10.2139/ssrn.4215170 ; https://opus4.kobv.de/opus4-oth-regensburg/frontdoor/index/index/docId/5417 IS - 378 ER - TY - CHAP A1 - Pangerl, Jonas A1 - Wittmann, Elisabeth A1 - Weigl, Stefan A1 - Müller, Max A1 - Bierl, Rudolf A1 - Matysik, Frank-Michael T1 - Using a Modulated Quantum Cascade Laser for Photoacoustic Spectra Recording of Exhaled Acetone and Main Breath Components T2 - Optical Sensors and Sensing Congress 2022 (AIS, LACSEA, Sensors, ES) N2 - Photoacoustic spectra of main breath components together with acetone are presented demonstrating spectral linearity towards different concentrations and compositions. The acetone 3σ detection limit at 1209 cm−1 is 0.28 ppbV Y1 - 2023 U6 - https://doi.org/10.1364/AIS.2022.ATu3G.1 PB - Optica Publishing Group ER - TY - CHAP A1 - Escher, Lukas A1 - Müller, Max A1 - Rück, Thomas A1 - Jobst, Simon A1 - Bierl, Rudolf T1 - Digitaler Zwilling photoakustischer Spurengassensoren zur Prozessüberwachung T2 - 16. Dresdner Sensor-Symposium 2022: Vorträge N2 - Stickstoffdioxid (NO2) wird hauptsächlich durch anthropogene Verbrennungsprozesse in Verkehr und Industrie in die Umgebungsluft eingebracht [1]. Die stark reaktive, oxidative Wirkung von NO2 kann bei Exposition mit höheren Konzentrationen Reizungen und allergische Reaktionen in den Atemwegen hervorrufen. Weiter führt NO2 zur Bildung von saurem Regen, Smog und Ozon (O3) die sich ebenso negativ auf die menschliche Gesundheit und Umwelt auswirken [2,3]. Aufgrund dieser Effekte wird die Spurengaskonzentration von NO2 in der Luft in Deutschland an ausgewählten, verkehrsreichen Orten gemessen. Y1 - 2022 SN - 978-3-9819376-7-1 U6 - https://doi.org/10.5162/16dss2022/3.3 PB - AMA (Association for Sensors + Measurement) 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 - 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 - 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 - TY - INPR 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 Highly Sensitive Acetone and Ethanol Quantum Cascade Laser Based Photoacoustic Sensor: Characterization and Multi-Component Spectra Recording in Synthetic Breath T2 - SSRN Electronic Journal 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 8260 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 - Photoacoustic spectroscopy KW - quantum cascade laser KW - spectral simulation KW - breath analysis KW - acetone Y1 - 2022 U6 - https://doi.org/10.2139/ssrn.4305376 PB - Elsevier ER -