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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.
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.
Atemgasanalyse ist ein junges und vielversprechendes Feld im Bereich der diagnostischen Medizin. Der Ansatz verspricht einfach zugängliche und leicht wiederholbare Probennahme die zum einen non-invasiv ist und zugleich Rückschlüsse auf Vorgänge im menschlichen Körper und bspw. dessen Gesundheitszustand zulässt. Seit Ende des 20. Jahrhunderts gibt es Massenspektrometer die es ermöglicht haben mehrere Tausend verschiedene Stoffe in der Ausatemluft nachzuweisen. Diese Technologien verbessern sich stetig und ermöglichen es die Vorgänge und Zusammenhänge zwischen Zusammensetzung der Ausatemluft und systemischen Prozessen besser zu verstehen. Die bei Studien mit Massenspektrometern ermittelten Biomarker, deren qualitative und quantitative Detektion Gesundheitsdiagnosen ermöglichen, haben aber noch nicht den Weg in den klinischen Alltag gefunden. Das Problem sind meistens die hohen Anschaffungskosten, komplizierte Datenauswertung und zumeist geringe Verfügbarkeit und Immobilität dieser Messgeräte. Die photoakustische Spektroskopie ist eine selektive und hochsensitive Messmethode, die es ermöglichen soll den Biomarker „Aceton“, der grundsätzlich die Metabolisierung von Fetten widerspiegelt, schnell und reproduzierbar quantitativ zu detektieren. Dabei müssen Hindernisse wie Querempfindlichkeiten, ausgelöst durch die komplexe Zusammensetzung der Messmatrix Atemgas, bei gleichzeitig kleine Aceton Konzentrationen (200-800 parts-per-billion) überwunden werden. Verschiedene Wellenlängenbereiche mit unterschiedlichen Lichtquellen, akustisch resonante sowie innovative Messzellendesigns und anspruchsvolle Datenauswertung mittels komplexer Algorithmik sind nötig um das Ziel, die Entwicklung eines kompakten, günstigen und zuverlässigen Acetonsensors, zu erreichen.
Digital Twin of a Photoacoustic Trace Gas Sensor for Monitoring Methane in Complex Gas Compositions
(2023)
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.
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.
An Inexpensive Uv-Led Photoacoustic Based Real-Time Sensor-System Detecting Exhaled Trace-Acetone
(2024)
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.
Development of a sensor system for human breath acetone analysis based on photoacoustic spectroscopy
(2021)
The breath analysis section of this thesis outlines the potentials but also emphasises the concomitant challenges of human breath analysis. The section further describes the usefulness of a point-of-care (POC) device for breath acetone detection. In addition, it covers various breath analysis related subjects, which can be useful considering further developments of breath analysers. This includes an extensive summary involving the high abundant endogenous as well as the exogenous breath species present in a clinical environment.
Subsequently, a detailed discussion about the theoretical aspects of absorption spectra is provided, forming the basis for the spectral interference chapter. Classical absorption spectroscopy (AS) is compared with photoacoustic spectroscopy (PAS) in view of trace gas analysis. Different modulation schemes for signal generation, i.e. amplitude modulation (AM) and wavelength modulation (WM) are part of the comparison, while the advantages and disadvantages of each technique are highlighted. As a result, PAS is considered superior to AS and hence is selected as the method of choice regarding the development of a sensor for breath acetone detection.
A detailed mathematical derivation of the photoacoustic signal generation as well as the signal enhancement by means of acoustic resonance amplification is provided. Moreover, several phenomena causing signal attenuation are outlined, including vibrational-translational (VT) relaxation, vibrational-vibrational (VV) energy transfer mechanism, acoustic detuning and photodissociation.
Various simulations regarding spectral interferences in the infra-red (IR) and ultraviolet (UV) region are presented, demonstrating the susceptibility towards spectral cross-sensitivities in the IR region, hence, rather suggesting the UV region for acetone detection. However, this simulation can be easily adopted to other target analytes and serves as a basis for multicomponent analysis approaches in the IR region using tuneable light sources.
Ultra sensitive acetone detection employing a high power UV LED is presented and a detailed analysis considering the effects of environmental parameters onto the photoacoustic signal, including temperature, pressure, LED duty cycle and flow rate, is
provided. In addition, general cross-sensitivities of the photoacoustic signal towards the high abundant species O2, CO2 and H2O have been investigated and discussed. Moreover, several LED and photoacoustic cell (PAC) combinations have been compared in order to evaluate improvement approaches regarding an enhancement of the system’s sensitivity.
Finally, photoacoustic sensor setups employing an interband cascade laser (ICL) or a
quantum cascade laser (QCL) have been studied and compared to various UV setups in view of different key performance parameters, including the limits of detection (LOD) and the normalised noise equivalent absorption (NNEA) coefficients. The juxtaposition of the different approaches once more emphasises the extraordinary sensitivity of photoacoustic spectroscopy. To the best of the author’s knowledge, the LODs (3σ) of the UV LED based photoacoustic measurement in typical breath conditions (12.5 ppbV) and the LOD of the QCL measurement (0.79 ppbV) provide two world records. First, regarding photoacoustic acetone detection using an UV LED and second, in view of other published results for photoacoustic acetone detection in general.
