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 - CHAP A1 - Weigl, Stefan A1 - Müller, Max A1 - Pangerl, Jonas A1 - Rück, Thomas T1 - Scopes and Limits of Photoacoustic Spectroscopy in Modern Breath Analysis T2 - Breath Analysis N2 - Photoacoustic spectroscopy is a viable tool for trace gas detection in various application fields. In recent years, this technique has been exploited more and more for modern breath analysis as well. Within this chapter, a holistic overview of photoacoustic spectroscopy is presented, while maintaining the relationship to breath analysis. Therefore, a concise description of the fundamentals of photoacoustic spectroscopy is provided. This is essential for understanding the scopes and limits of this outstanding measurement technique being described within this chapter. In the past several different types of photoacoustic measurement setups for trace gas detection have emerged, including different light sources, modulation techniques, and detection schemes. These are described shortly and advantages as well as disadvantages, especially in relation to breath analysis, are highlighted. Though being a promising sensor principle, measurement devices based on photoacoustic spectroscopy are still rare on the sensor market, especially when it comes to trace gas detection in complex gas matrices, e.g., human breath exhale. One main reason is due to possible molecular interactions influencing the relaxational behavior of the analyte altering the sensor signal. Recent results shedding light on the intricate relaxational processes within complex gas matrices are discussed in detail, providing approaches to overcome this issue. Finally, various applications of photoacoustic spectroscopy in breath analysis are described demonstrating the great potential of this technology. Y1 - 2022 SN - 978-3-031-18526-7 U6 - https://doi.org/10.1007/11663_2022_22 SP - 101 EP - 159 PB - Springer nature ER - TY - CHAP A1 - Moser, Elisabeth A1 - Pangerl, Jonas A1 - Jobst, Simon A1 - Weigl, Stefan A1 - Bierl, Rudolf T1 - Modeling the Photoacoustic Spectrum of a Quantum Cascade Laser for Human Breath T2 - Optical Sensors and Sensing Congress 2022 (AIS, LACSEA, Sensors, ES): July 11 - 15, 2022, Vancouver, British Columbia Canada N2 - A modeling approach to create a photoacoustic spectrum from synthetic data is presented and evaluated. The resulting model reaches a MAPE score of 2.7% and can be used to enable data-driven development in future work. KW - Quantenkaskadenlaser KW - Photoakustische Spektrometrie KW - Atemluft Y1 - 2022 SN - 978-1-957171-10-4 U6 - https://doi.org/10.1364/AIS.2022.ATu3G.2 PB - Optica Publishing Group 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 -