@unpublished{PangerlSukulRuecketal., author = {Pangerl, Jonas and Sukul, Pritam and R{\"u}ck, Thomas and Fuchs, Patricia and Weigl, Stefan and Miekisch, Wolfram and Bierl, Rudolf and Matysik, Frank-Michael}, title = {An Inexpensive Uv-Led Photoacoustic Based Real-Time Sensor-System Detecting Exhaled Trace-Acetone}, publisher = {Elsevier}, doi = {10.2139/ssrn.4724198}, abstract = {In this research we present a low-cost system for breath acetone analysis based on UV-LED photoacoustic spectroscopy. We considered the end-tidal phase of exhalation, which represents the systemic concentrations of volatile organic compounds (VOCs) - providing clinically relevant information about the human health. This is achieved via the development of a CO2-triggered breath sampling system, which collected alveolar breath over several minutes in sterile and inert containers. A real-time mass spectrometer is coupled to serve as a reference device for calibration measurements and subsequent breath analysis. The new sensor system provided a 3σ detection limit of 6.4 ppbV and an NNEA of 1.1E-9 Wcm-1Hz-0.5. In terms of the performed breath analysis measurements, 12 out of 13 fell within the error margin of the photoacoustic measurement system, demonstrating the reliability of the measurements in the field.}, language = {en} } @unpublished{AmatHalimahIshaketal., author = {Amat, A. and Halimah, M. K. and Ishak, M. and Nazrin, S. N. and Syamimi, Nik Nur and Hasnimulyati, L.}, title = {Electronic Polarizability and Optical Basicity of BaO-B2O3-TeO2 Glass System}, edition = {Version 1, posted 30 Nov, 2021}, doi = {10.21203/rs.3.rs-1093838/v1}, abstract = {[(TeO2)0.7(B2O3)0.3]1-x (BaO)x, x = 0.00, 0.05, 0.10, 0.20, 0.25, 0.30 and 0.35 mol fraction glass series were successfully synthesized by conventional melt quenching method. Amorphous phase of all samples was confirmed through X-ray diffraction while optical properties were determined using UV-VIS spectrophotometer. Fourier Transform Infrared (FTIR) analysis showed that the glass structure consisted of TeO3, TeO4, TeO6, BO3 and BO4 structural units. The optical band gap energy, Eopt which was calculated from Tauc' plots decreased as the amount of BaO increases, whereas, the Urbach energy value increased. The increase in Urbach energy value was attributed to the increase of defects in glass structure. The refractive indices of glass were found to increase along with the increased amount of BaO, due to the high polarization and high density of host material and glass modifier. The molar polarizability, αm, oxide ion polarizability, αo2- and optical basicity, Λ of the glasses are calculated by Lorentz-Lorenz equation. The glasses were found to possess αm values between 8.106 - 8.489 {\AA}3, and αo2- values between 3.303 to 4.772. Meanwhile, optical basicity increases from 0.115 to 0.893.

}, language = {en} } @unpublished{RueckMuellerJobstetal., author = {R{\"u}ck, Thomas and M{\"u}ller, Max and Jobst, Simon and Weigl, Stefan and Pangerl, Jonas and Bierl, Rudolf and Matysik, Frank-Michael}, title = {Digital Twin of a Photoacoustic Trace Gas Sensor for Monitoring Methane in Complex Gas Compositions}, publisher = {Elsevier / SSRN}, doi = {10.2139/ssrn.4215170}, pages = {22}, abstract = {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.}, language = {en} } @unpublished{MuellerWeiglMuellerWilliamsetal., author = {M{\"u}ller, Max and Weigl, Stefan and M{\"u}ller-Williams, Jennifer and Lindauer, Matthias and R{\"u}ck, Thomas and Jobst, Simon and Bierl, Rudolf and Matysik, Frank-Michael}, title = {Ambient methane monitoring at Hohenpeißenberg utilizing photoacoustic spectroscopy and cavity ring down spectroscopy}, doi = {10.5194/egusphere-2023-1010}, abstract = {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.}, language = {en} } @unpublished{PangerlSukulRuecketal., author = {Pangerl, Jonas and Sukul, Pritam and R{\"u}ck, Thomas and Escher, Lukas and Miekisch, Wolfram and Bierl, Rudolf and Matysik, Frank-Michael}, title = {Photoacoustic Trace-Analysis of Breath Isoprene and Acetone Via Interband- and Quantum Cascade Lasers}, publisher = {Elsevier / SSRN}, doi = {10.2139/ssrn.4834735}, abstract = {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 PAS 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.}, language = {en} } @unpublished{PangerlMoserMuelleretal., author = {Pangerl, Jonas and Moser, Elisabeth and M{\"u}ller, Max and Weigl, Stefan and Jobst, Simon and R{\"u}ck, Thomas and Bierl, Rudolf and Matysik, Frank-Michael}, title = {A Highly Sensitive Acetone and Ethanol Quantum Cascade Laser Based Photoacoustic Sensor: Characterization and Multi-Component Spectra Recording in Synthetic Breath}, series = {SSRN Electronic Journal}, journal = {SSRN Electronic Journal}, publisher = {Elsevier}, doi = {10.2139/ssrn.4305376}, abstract = {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.}, language = {en} }