@article{PangerlMuellerRuecketal., author = {Pangerl, Jonas and M{\"u}ller, Max and R{\"u}ck, Thomas and Weigl, Stefan and Bierl, Rudolf}, title = {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)}, series = {Sensors and Actuators B: Chemical}, volume = {352,1}, journal = {Sensors and Actuators B: Chemical}, publisher = {Elsevier}, doi = {10.1016/j.snb.2021.130962}, url = {http://nbn-resolving.de/urn:nbn:de:bvb:898-opus4-25868}, pages = {1 -- 12}, abstract = {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.}, language = {en} } @article{EscherRueckJobstetal., author = {Escher, Lukas and R{\"u}ck, Thomas and Jobst, Simon and Pangerl, Jonas and Bierl, Rudolf and Matysik, Frank-Michael}, title = {Photodissociation-Driven Photoacoustic Spectroscopy with UV-LEDs for Ozone Detection}, series = {Photoacoustics}, volume = {43}, journal = {Photoacoustics}, publisher = {Elsevier BV}, issn = {2213-5979}, doi = {10.1016/j.pacs.2025.100718}, url = {http://nbn-resolving.de/urn:nbn:de:bvb:898-opus4-80076}, pages = {16}, abstract = {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.}, language = {en} } @article{HauslerHolznerEhrnspergeretal., author = {Hausler, Peter and Holzner, Lukas and Ehrnsperger, Matthias and Bierl, Rudolf}, title = {Evaluation of the creep strength of samples produced by fused deposition modeling}, series = {Open Engineering}, volume = {14}, journal = {Open Engineering}, number = {1}, publisher = {de Gruyter}, doi = {10.1515/eng-2024-0084}, url = {http://nbn-resolving.de/urn:nbn:de:bvb:898-opus4-79760}, pages = {10}, abstract = {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.}, language = {en} } @article{ReinkerBlaesingBierletal., author = {Reinker, Lukas and Bl{\"a}sing, Dominic and Bierl, Rudolf and Ulbricht, Sabina and Dendorfer, Sebastian}, title = {Correlation of Acceleration Curves in Gravitational Direction for Different Body Segments during High-Impact Jumping Exercises}, series = {sensors}, volume = {23}, journal = {sensors}, number = {4}, publisher = {MDPI}, address = {Basel}, doi = {10.3390/s23042276}, url = {http://nbn-resolving.de/urn:nbn:de:bvb:898-opus4-58217}, abstract = {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.}, language = {en} } @article{WeiglFeldmeierBierletal., author = {Weigl, Stefan and Feldmeier, Florian and Bierl, Rudolf and Matysik, Frank-Michael}, title = {Photoacoustic detection of acetone in N2 and synthetic air using a high power UV LED}, series = {Sensors Actuators B Chemical}, volume = {316}, journal = {Sensors Actuators B Chemical}, number = {August}, publisher = {Elsevier}, doi = {10.1016/j.snb.2020.128109}, pages = {1 -- 11}, abstract = {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.}, language = {en} } @article{WeiglWittmannRuecketal., author = {Weigl, Stefan and Wittmann, Elisabeth and R{\"u}ck, Thomas and Bierl, Rudolf and Matysik, Frank-Michael}, title = {Effects of ambient parameters and cross-sensitivities from O2, CO2 and H2O on the photoacoustic detection of acetone in the UV region}, series = {Sensors Actuators B Chemical}, journal = {Sensors Actuators B Chemical}, number = {328}, publisher = {Elsevier}, issn = {0925-4005}, doi = {10.1016/j.snb.2020.129001}, abstract = {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.}, language = {en} } @article{RueckBierlMatysik, author = {R{\"u}ck, Thomas and Bierl, Rudolf and Matysik, Frank-Michael}, title = {NO2 trace gas monitoring in air using off-beam quartz enhanced photoacoustic spectroscopy (QEPAS) and interference studies towards CO2, H2O and acoustic noise}, series = {Sensors and Actuators B: Chemical}, volume = {255}, journal = {Sensors and Actuators B: Chemical}, number = {Part 3, February}, publisher = {Elsevier}, doi = {10.1016/j.snb.2017.09.039}, pages = {2462 -- 2471}, abstract = {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 per mille 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.}, language = {en} } @article{RueckBierlMatysik, author = {R{\"u}ck, Thomas and Bierl, Rudolf and Matysik, Frank-Michael}, title = {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}, series = {Sensors and Actuators A: Physical}, volume = {258}, journal = {Sensors and Actuators A: Physical}, publisher = {Elsevier}, address = {Amsterdam, Niederlande}, doi = {10.1016/j.sna.2017.03.024}, pages = {193 -- 200}, abstract = {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.}, language = {en} } @article{RueckBierlMatysik, author = {R{\"u}ck, Thomas and Bierl, Rudolf and Matysik, Frank-Michael}, title = {Low-cost photoacoustic NO2 trace gas monitoring at the pptV-level}, series = {Sensors and Actuators A: Physical}, volume = {263}, journal = {Sensors and Actuators A: Physical}, publisher = {Elsevier}, address = {Amsterdam, Niederlande}, doi = {10.1016/j.sna.2017.06.036}, pages = {501 -- 509}, abstract = {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.}, language = {en} } @article{vanderWeerdBierlMatysik, author = {van der Weerd, Bastiaan and Bierl, Rudolf and Matysik, Frank-Michael}, title = {Trends in Electrochemical Sensing of Blood Gases}, series = {Bioanalytical Reviews}, volume = {6}, journal = {Bioanalytical Reviews}, publisher = {Springer}, address = {Berlin}, doi = {10.1007/11663_2016_1}, pages = {263 -- 280}, abstract = {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.}, language = {en} } @article{ZaglerLandgrafRuecketal., author = {Zagler, Andreas and Landgraf, Ferdinand and R{\"u}ck, Thomas and Bierl, Rudolf}, title = {Entwicklung eines mikromechanischen kapazitiven Schalldetektors im resonanten Betrieb f{\"u}r die photoakustische Spurengasanalyse}, series = {7. MikroSystemTechnik Kongress "MEMS, Mikroelektronik, Systeme", 23.-25. Oktober 2017, M{\"u}nchen}, journal = {7. MikroSystemTechnik Kongress "MEMS, Mikroelektronik, Systeme", 23.-25. Oktober 2017, M{\"u}nchen}, publisher = {VDE-Verlag}, address = {Berlin}, language = {de} } @article{RomanoMicklitzOlbrichetal., author = {Romano, Marco and Micklitz, Matthias and Olbrich, Florian and Bierl, Rudolf and Ehrlich, Ingo and Gebbeken, Norbert}, title = {Experimental investigation of damping properties of unidirectionally and fabric reinforced plastics by the free decay method}, series = {Journal of Achievements in Materials and Manufacturing Engineering}, volume = {63}, journal = {Journal of Achievements in Materials and Manufacturing Engineering}, number = {2}, pages = {65 -- 80}, abstract = {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.}, language = {en} } @article{WunderlichHauslerMaerkletal., author = {Wunderlich, Lukas and Hausler, Peter and Maerkl, Susanne and Bierl, Rudolf and Hirsch, Thomas}, title = {Nanoparticle Determination in Water by LED-Excited Surface Plasmon Resonance Imaging}, series = {Chemosensors}, volume = {9}, journal = {Chemosensors}, number = {7}, publisher = {MDPI}, issn = {2227-9040}, doi = {10.3390/chemosensors9070175}, pages = {1 -- 9}, abstract = {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.}, language = {en} } @article{ZifarelliCantatoreSampaoloetal., author = {Zifarelli, Andrea and Cantatore, Aldo Francesco Pio and Sampaolo, Angelo and Mueller, Max and Rueck, Thomas and Hoelzl, Christine and Rossmadl, Hubert and Patimisco, Pietro and Spagnolo, Vincenzo}, title = {Multivariate analysis and digital twin modelling: Alternative approaches to evaluate molecular relaxation in photoacoustic spectroscopy}, series = {Photoacoustics}, volume = {33}, journal = {Photoacoustics}, publisher = {Elsevier}, issn = {2213-5979}, doi = {10.1016/j.pacs.2023.100564}, abstract = {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.}, language = {en} } @article{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}, series = {Sensors and Actuators: B. Chemical}, volume = {424}, journal = {Sensors and Actuators: B. Chemical}, publisher = {Elsevier}, doi = {10.1016/j.snb.2024.136886}, url = {http://nbn-resolving.de/urn:nbn:de:bvb:898-opus4-77024}, pages = {12}, 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 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}, language = {en} } @article{RueckPangerlEscheretal., author = {R{\"u}ck, Thomas and Pangerl, Jonas and Escher, Lukas and Jobst, Simon and M{\"u}ller, Max and Bierl, Rudolf and Matysik, Frank-Michael}, title = {Kinetic cooling in mid-infrared methane photoacoustic spectroscopy: A quantitative analysis via digital twin verification}, series = {Photoacoustics}, volume = {40}, journal = {Photoacoustics}, publisher = {Elsevier}, doi = {10.1016/j.pacs.2024.100652}, abstract = {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.}, language = {en} } @article{JobstRecumEcijaArenasetal.2023, author = {Jobst, Simon and Recum, Patrick and {\´E}cija-Arenas, {\´A}ngela and Moser, Elisabeth and Bierl, Rudolf and Hirsch, Thomas}, title = {Semi-Selective Array for the Classification of Purines with Surface Plasmon Resonance Imaging and Deep Learning Data Analysis}, series = {ACS sensors}, volume = {8}, journal = {ACS sensors}, number = {9}, publisher = {American Chemical Society}, doi = {10.1021/acssensors.3c01114}, pages = {3530 -- 3537}, year = {2023}, abstract = {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.}, language = {en} } @article{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 sub-ppbv-level Acetone and Ethanol Quantum Cascade Laser Based Photoacoustic Sensor- Characterization and Multi-Component Spectra Recording in Synthetic Breath}, series = {Photoacoustics}, volume = {30}, journal = {Photoacoustics}, publisher = {Elsevier}, issn = {2213-5979}, doi = {10.1016/j.pacs.2023.100473}, pages = {1 -- 12}, 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 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.}, language = {en} } @article{MoserJobstBierletal., author = {Moser, Elisabeth and Jobst, Simon and Bierl, Rudolf and Jenko, Frank}, title = {A Deep Learning System to Transform Cross-Section Spectra to Varying Environmental Conditions}, series = {Vibrational Spectroscopy}, volume = {122}, journal = {Vibrational Spectroscopy}, number = {September}, publisher = {Elsevier}, issn = {0924-2031}, doi = {10.1016/j.vibspec.2022.103410}, abstract = {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.}, language = {en} } @article{GoldschmidtMoserNitzscheetal., author = {Goldschmidt, Jens and Moser, Elisabeth and Nitzsche, Leonard and Bierl, Rudolf and W{\"o}llenstein, J{\"u}rgen}, title = {Improving the performance of artificial neural networks trained on synthetic data in gas spectroscopy - a study on two sensing approaches}, series = {tm - Technisches Messen}, journal = {tm - Technisches Messen}, edition = {Online ver{\"o}ffentlicht}, publisher = {Oldenbourg Wissenschaftsverlag}, doi = {10.1515/teme-2023-0051}, abstract = {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.}, language = {en} } @article{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 = {Comparison of photoacoustic spectroscopy and cavity ring-down spectroscopy for ambient methane monitoring at Hohenpeißenberg}, series = {Atmospheric Measurement Techniques}, volume = {16}, journal = {Atmospheric Measurement Techniques}, number = {18}, publisher = {Copernicus Publications}, issn = {1867-8548}, doi = {10.5194/amt-16-4263-2023}, pages = {4263 -- 4270}, 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 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.}, language = {en} }