Proton Transfer Reaction Research Articles

Gas-Phase Internal Proton-Transfer of Protonated para-Aminobenzoic Acid Catalyzed by One Methanol Molecule.

Electrospray ionization (ESI) is used to deliver analytes for mass analysis across a huge range of mass spectrometry applications. Despite its ubiquitous application and many mechanistic investigations, it remains that a fundamental understanding of ESI processes is not complete. In particular, all the factors that influence the populations of protonation isomers are elusive such that it remains a challenge to optimize experimental conditions to favor one isomer over another. The molecule para-aminobenzoic acid has emerged as an archetype for the study of protonation isomers, with both amino and carboxylic acid protonation site isomers (protomers) typically formed upon ESI, with the isomer ratio shown to be sensitive to several physical and chemical parameters. Here we report an ion-trap mass spectrometry study of the time-resolved methanol-catalyzed proton transfer between the amine and carboxylic acid moieties of para-aminobenzoic acid. The experimental and computational results presented are consistent with a bimolecular mechanism where isomerization is mediated by a single methanol rather than a multimolecular Grotthuss proton transfer process. Pseudo-first-order rate constants for protomer specific product ions are reported and confirm the depletion of the amino protomer is correlated to the growth of the carboxylic acid protomer. Under the controlled conditions of a low-pressure ion-trap mass spectrometer (2.5 mTorr, 300 K), the number of methanol molecules required to isomerize para-aminobenzoic acid is determined to be one, and the second-order rate constant for methanol-catalyzed isomerization is (1.9 ± 0.1) × 10-11 cm3 molecule-1 s-1. The para-aminobenzoic acid vehicle mechanism is explored computationally at the DSD-PBEP86-D3BJ/aug-cc-pVDZ level of theory and reveals that the transition state for proton transfer is submerged (-10 kJ mol-1) relative to the separated reactant energies. The findings from this paper show that single-solvent catalyzed intramolecular proton transfer reactions are possible and must be considered during the late stages of ESI to predict the site(s) of protonation and the ion's stability in the presence of solvent molecules.

Catalytic Oxidation Mechanism of Toluene over CexMn1-xO2: The Role of Oxygen Vacancies in Adsorption and Activation of Toluene.

Catalytic oxidation has been extensively studied as a promising technology for the removal of toluene from industrial waste gases and indoor air. However, the debate regarding the oxidation mechanism is far from resolved. CexMn1-xO2 catalysts with different mixing ratios are prepared by the sol-gel method and found to exhibit better catalytic activities for toluene oxidation than a single oxide. Characterizations and theoretical calculations reveal that the doped Mn increases the number of oxygen vacancies and the ability of oxygen vacancies to activate aromatic rings, which promotes the rate-determining step of toluene oxidation, i.e., ring-opening reactions. The oxidation products detected by in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and Vocus proton transfer reaction mass spectrometry (Vocus-PTR-MS) show that the doped Mn significantly improves the ring-opening efficiency and subsequently yields more short-chain products, such as pyruvic acid and acetic acid. A comprehensive oxidation pathway of toluene is refined in this work.

Au Single Metal Atom for Carbon Dioxide Reduction Reaction

CO2 is the gas that contributes the most to the greenhouse effect and, therefore, to global warming. One of the greatest challenges facing humanity is the reduction of the concentration of CO2 in the air. Here, we analyze the possible use of Au1@g-C3N4 electrocatalyst to transform CO2 into added-value products. We use density functional theory (DFT) to determine the reaction Gibbs energies for eight electron–proton transfer reaction paths of the electrochemical carbon dioxide reduction reaction (CO2RR) using a single Au atom supported on 2D carbon nitride support. Our simulations classify the Au1@g-C3N4 electrocatalysts as “beyond CO” since their formation is energetically favored, although their strong binding with a Au single atom does not allow the desorption process. DFT calculations revealed that the lowest energy pathway is CO2 (g) → COOH* → CO* → HCO* → HCOH* → CH2OH* → CH2* → CH3* → CH4 (g), where the first hydrogenation of CO to HCO is predicted as the rate-limiting step of the reaction with slightly lower potential than predicted for Cu electrodes, the most effective catalysts for CO2RR. Methane is predicted to be the main reaction product after eight proton–electron transfers (CO2 + 8 H+ + 8e− → CH4 + 2H2O). The generation of formaldehyde is discarded due to the large formation energy of the adsorbed moiety and the production of methanol is slightly less favorable than methane formation. Our computational study helps to identify suitable electrocatalysts for CO2RR by reducing the amount of metal and using stable and low-cost supports.

How do proton-transfer reactions affect current-voltage characteristics of anion-exchange membranes in salt solutions of a polybasic acid? Modeling and experiment

Insufficient understanding of transport mechanism of polybasic acid species (phosphoric, citric, malic, etc.) through anion-exchange membranes (AEMs) hinders the widespread use of electrodialysis for processing salt solutions of such acids, e.g. the recovery of phosphates from mixed solutions. In this paper, we present experimental current-voltage characteristics (CVC) and partial fluxes of H2PO4− and HPO42− across an AEM. These data are simulated using a mathematical model based on the Nernst-Planck-Poisson equations coupled with the kinetic equations for chemical reactions. The model describes the nonstationary transport of phosphate acid species through an AEM and adjacent solution diffusion boundary layers. It is shown that the proton-transfer reactions determine the occurrence of two limiting currents. The electric current sweep rate and the values of dissociation rate constants of acid anions largely affect the values of these limiting currents and generally the shape of the CVC. It is found that due to chemical reactions involving polybasic anions, the formation of their concentration profiles in the membrane occurs much slower than in the case of monobasic salts. Numerical simulation shows that a quasi-stationary CVC is possible only when the current sweep rate is such that measurements are carried out for at least 10 h.

P200 Exhaled breath proton mass spectrometry in adult patients with cystic fibrosis

Proton-transfer reaction mass spectrometry (PTR-MS) is a promising tool for a rapid on-line determination of exhaled volatile organic compounds (eVOCs) profiles inpatients with different respiratory diseases.

P203 Volatile organic compounds in adults with cystic fibrosis by real-time proton-transfer reaction mass spectrometry

To study of exhaled volatile organic compounds (eVOCs) as diagnostic markers, assessment of the progression of respiratory diseases is becoming more widespread. Due to its noninvasive character, detection of eVOCs with a using real-time proton mass spectrometry of exhaled air (PTR-MS) in patients with cystic fibrosis (CF) seems to be particularly attractive.

The use of proton transfer reaction mass spectrometry for high throughput screening of terpene synthases.

In this work, we introduce the application of proton transfer reaction mass spectrometry (PTR-MS) for the selection of improved terpene synthase mutants. In comparison with gas chromatography mass spectrometry (GC-MS)-based methods, PTR-MS could offer advantages by reduction of sample preparation steps and analysis time. The method we propose here allows for minimal sample preparation and analysis time and provides a promising platform for the high throughput screening (HTS) of large enzyme mutant libraries. To investigate the feasibility of a PTR-MS-based screening method, we employed a small library of Callitropsis nootkatensis valencene synthase (CnVS) mutants. Bacterial cultures expressing enzyme mutants were subjected to different growth formats, and headspace terpenes concentrations measured by PTR-Qi-ToF-MS were compared with GC-MS, to rank the activity of the enzyme mutants. For all cultivation formats, including 96 deep well plates, PTR-Qi-ToF-MS resulted in the same ranking of the enzyme variants, compared with the canonical format using 100 mL flasks and GC-MS analysis. This study provides a first basis for the application of rapid PTR-Qi-ToF-MS detection, in combination with multi-well formats, in HTS screening methods for the selection of highly productive terpene synthases.

Imaging VOC distribution and tracing emission sources in surface water by a mobile shipborne spray inlet proton transfer reaction mass spectrometry

Volatile organic compound (VOC) pollution in surface water can affect the growth of microorganisms and even cause damage to human health. Quickly obtaining VOC distribution and tracing emission sources are of great significance to ensure the security of water quality. In this study, we developed a mobile shipborne spray inlet proton transfer reaction mass spectrometry (S-SI-PTR-MS) instrument for rapid and on-line detection of volatile organic compounds (VOCs) in surface water. It mainly consists of a shipborne platform, a spray inlet system, a proton transfer reaction mass spectrometer, and geographic information software (GIS). During the navigation, VOCs in water can be quickly extracted to gaseous state by the SI system and transferred into the proton transfer reaction mass spectrometry (PTR-MS) for detection. The GIS can receive VOC and longitude-latitude data at the same time. And then the identification and concentration information can be shown on an electronic map in real time. The limit of detection and response time were 1.32 μg/L∼9.43 μg/L and 56 s∼114 s, respectively. The spatial resolution is 0.14 m in a common navigation experiment (5 km/h, dwell time=0.1 s), allowing for high-resolution monitoring of VOCs in water. Finally, field experiments were performed on the lower Nanfeihe River and some surfaces of Chaohu Lake in China. During tracing pollution in Nanfeihe River, two VOC emission sources in the downstream were located, nearing a sewage outlet and a wharf, respectively. During imaging VOC distribution in the Chaohu Lake, we found the areas with high-concentration VOCs were mainly along the ship channel. The newly developed S-SI-PTR-MS can monitor water quality in surface water in real time and has the potential to assist environmental protection enforcement.

Dynamic Stability of Volatile Organic Compounds in Respiratory Air in Schizophrenic Patients and Its Potential Predicting Efficacy of TAAR Agonists.

Volatile organic compounds (VOCs) in the breathing air were found to be altered in schizophrenia patients compared to healthy participants. The aim of this study was to confirm these findings and to examine for the first time whether these VOCs are stable or change in concentration during the early treatment course. Moreover, it was investigated whether there is a correlation of the VOCs with the existing psychopathology of schizophrenia patients, i.e., whether the concentration of masses detected in the breath gas changes when the psychopathology of the participants changes. The breath of a total of 22 patients with schizophrenia disorder was examined regarding the concentration of VOCs using proton transfer reaction mass spectrometry. The measurements were carried out at baseline and after two weeks at three different time points, the first time immediately after waking up in the morning, after 30 min, and then after 60 min. Furthermore, 22 healthy participants were investigated once as a control group. Using bootstrap mixed model analyses, significant concentration differences were found between schizophrenia patients and healthy control participants (m/z 19, 33, 42, 59, 60, 69, 74, 89, and 93). Moreover, concentration differences were detected between the sexes for masses m/z 42, 45, 57, 69, and 91. Mass m/z 67 and 95 showed significant temporal changes with decreasing concentration during awakening. Significant temporal change over two weeks of treatment could not be detected for any mass. Masses m/z 61, 71, 73, and 79 showed a significant relationship to the respective olanzapine equivalents. The length of hospital stay showed no significant relationship to the masses studied. Breath gas analysis is an easy-to-use method to detect differences in VOCs in the breath of schizophrenia patients with high temporal stability. m/z 60 corresponding to trimethylamine might be of potential interest because of its natural affinity to TAAR receptors, currently a novel therapeutic target under investigation. Overall, breath signatures seemed to stable over time in patients with schizophrenia. In the future, the development of a biomarker could potentially have an impact on the early detection of the disease, treatment, and, thus, patient outcome.

Improved monitoring of cryptogam gas-exchange and volatile emissions during desiccation-rehydration cycles with a within-chamber hydration method

Desiccation-rehydration studies in cryptogams constitute an important tool to understand the relation of key physiological traits with species stress tolerance and environmental adaptability. Real-time monitoring of responses has been limited by the design of commercial or custom measuring cuvettes and difficulties in experimental manipulation. We developed a within-chamber rehydration method that allows to rewater the samples rapidly, without the need to open the chamber and take out the sample for manual rehydration by the investigator. Data is collected in real-time and simultaneously with an infrared gas-analyzer (LICOR-7000), a chlorophyll fluorometer (Maxi Imaging-PAM) and a proton transfer reaction time-of-flight mass-spectrometer (PTR-TOF-MS) for volatile organic compound emissions. The system was tested on four cryptogam species with contrasting ecological distributions. No major errors or kinetics disruptions were found during system testing and measurements. Our within-chamber rehydration method improved accuracy, as measurement periods were not lacking, and repeatability of the protocol by reducing error variance in sample manipulation. This method provides an improved technique to conduct desiccation-rehydration measurements, contributing to the standardization and accuracy of current existing methodologies. A close real-time and simultaneous monitoring of photosynthesis, chlorophyll fluorescence and volatile organic compound emission data, offers a novel perspective in the analysis of the cryptogam stress responses that is yet to be fully explored.

Boosting Photocatalytic Activity over Graphitic Carbon Nitride by Hydrogen-Bonding-Assisted Charge Transfer

Graphitic carbon nitride (g-C3N4) offers a great number of advantages for use as a photocatalyst to facilitate a wide variety of photocatalytic reactions. However, pristine g-C3N4 suffers from unsatisfactory photocatalytic performance in actual practice. Nonetheless, as a nitrogen-rich layered material, g-C3N4 offers abundant opportunities for the formation of hydrogen bonds between the NH/NH2 groups within the layers, which can incite proton transfer reactions owing to the inherent polarity of the proton donor and acceptor in the hydrogen bond and thereby improve the transport rate of photogenerated carriers, especially for holes. Yet, relatively little work has been done to improve the photocatalytic performance of g-C3N4 through efforts to enhance its hydrogen bond network. The present work addresses this issue by constructing a hydrogen bond network on g-C3N4 by pressurizing a mixture of pristine g-C3N4 nanosheets with water at a temperature of 120 °C for 12 h. The results of nuclear magnetic resonance spectroscopy and density functional theory demonstrate that the hydrogen bonds on the g-C3N4 surfaces provide an additional pathway for the separation of photogenerated electrons and enhanced hole transfer kinetics. The hydrogen bond network formed between the g-C3N4 layers effectively suppresses charge complexation, improves the photocatalytic efficiency of g-C3N4, and increases the selectivity for photocatalytic products. Our results provide valid insights for designing g-C3N4 photocatalysts with high photocatalytic activity.

Atmospheric chemistry of 2-nitrobenzaldehyde: Initiated by photo-excitation, OH-oxidation, and small TiO2 clusters adsorption catalysis

The fate of 2-nitrobenzaldehyde (2-NBA) is of interest in atmospheric chemistry as it is a semi-volatile organic compound with high photosensitivity. This study presents a quantum chemical study of the gas-phase reactions of 2-NBA photo-excitation and OH-oxidation in the absence and presence of small TiO2 clusters. To further understand the unknown photolysis mechanism, the photo-reaction pathways of ground singlet state and the lying excited triplet state of 2-NBA were investigated including the initial and subsequent reactions of proton transfer, direct CO, NO2, and HCO elimination routes in the presence of O2 and NO. Meanwhile, the OH-mediated degradation of 2-NBA proceeded via five H-extraction and six OH-addition channels by indirect mechanism, which follows a succession of reaction steps initiated by the formation of weakly stable intermediate complexes. The H-extraction from the –CHO group was the dominant pathway with a negative activation energy of -1.22 kcal/mol. The calculated rate coefficients at 200–600 K were close to the experimental data in literature within 308–352 K, and the kinetic negative temperature independence was found in both experimental literature and computational results. Interestingly, 2-NBA was favored to be captured onto small TiO2 clusters via six adsorption configurations formed via various combination of three types of bonds of Ti···O, Ti···C, and O···H between the molecularly adsorbed 2-NBA and TiO2 clusters. Comparison indicted that the chemisorptions of aldehyde oxygen have largest energies. The results suggested adsorption conformations have a respectable impact on the catalysis barrier. This study is significant for understanding the atmospheric chemistry of 2-nitrobenzaldehyde.

Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole

Imidazole, being an amphoteric molecule, can act both as an acid and as a base. This property enables imidazole, as an essential building block, to effectively facilitate proton transport in high-temperature proton exchange membrane fuel cells and in proton channel transmembrane proteins, enabling those systems to exhibit high energy conversion yields and optimal biological function. We explore the amphoteric properties of imidazole by following the proton transfer exchange reaction dynamics with the bifunctional photoacid 7-hydroxyquinoline (7HQ). We show with ultrafast ultraviolet-mid-infrared pump-probe spectroscopy how for imidazole, in contrast to expectations based on textbook knowledge of acid-base reactivity, the preferential reaction pathway is that of an initial proton transfer from 7HQ to imidazole, and only at a later stage a transfer from imidazole to 7HQ, completing the 7HQ tautomerization reaction. An assessment of the molecular distribution functions and first-principles calculations of proton transfer reaction barriers reveal the underlying reasons for our observations.

Benzoin Resin: An Overview on Its Production Process, Phytochemistry, Traditional Use and Quality Control.

Benzoin is a pathologic exudation produced by plants of the family Styrax. It is secreted by traumatic resin ducts after injury, which are derived from parenchymal cells in secondary xylem by schizolysigeny. Some 63 chemical constituents have been isolated and identified from this resin, including balsamic acid esters, lignans and terpenoids. It has a long history of applications, including as incense along with olibanum, a flavor enhancer in the food industry, materials in the daily chemistry industry as well as therapeutic uses. Up to now, high-performance liquid chromatography (HPLC) and gas chromatography mass spectrometry (GC-MS) have been widely used in qualitative and quantitative analysis of benzoin. Other technologies, including near-infrared reflectance spectroscopy (NIR), proton transfer reaction time-of-flight mass spectrometry (PTR-ToF-MS) and Fourier-transform infrared spectroscopy (FT-IR), have also been used to distinguish different resins. Herein, this paper provides a comprehensive overview of the production process, phytochemistry, traditional uses and quality control of benzoin and looks to the future for promoting its further research and applications.

Dynamics simulation of excited-state proton transfer reactions of 8-hydroxyquinoline with water clusters: A TD-DFT study

Detailed pictures of the excited-state proton transfer reactions of 8-hydroxyquinoline (8HQ) and its small clusters of water have been systematically investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods at B3LYP/TZVP and TD-B3LYP/TZVP level of theory, respectively. Intramolecular hydrogen bond (intraHB) and intermolecular hydrogen bond (interHB) interactions between 8HQ and water cluster become stronger in the first excited state (S1), confirmed by hydrogen bond distances and topological analysis. In addition, TD-B3LYP dynamics simulations have been elucidated and revealed that excited-state intramolecular proton transfer (ESIntraPT) and multiply excited-state intermolecular proton transfer (ESInterPT) reactions of these complexes can take place in the ultrafast time scale of femtoseconds. Increasing the number of water molecules may give rise to a barrier energy that is anti-correlated to the probability of tautomer species from phototautomerization, especially in 8HQ-W1 and 8HQ-W1+1. Moreover, water molecules initiate multiple proton transfer occurring through two- and three-step ESInterPT namely excited-state double proton transfer (ESDPT) and excited-state triple proton transfer (ESTPT) in which the interHBs are formed by rearrangement of water molecules of 8HQ-W2. This circumstance takes a longer time (up to 470 fs) compared to that of ESIntraPT. Thus, the simulated results from this study could provide insight into ESIntraPT and ESInterPT of phototautomerization and the significant photodynamics which could not be found from the experimental aspects of 8HQ and its solvent clusters.

Electron-Induced Decomposition of 5-Bromo-4-thiouracil and 5-Bromo-4-thio-2'-deoxyuridine: The Effect of the Deoxyribose Moiety on Dissociative Electron Attachment.

When modified uridine derivatives are incorporated into DNA, radical species may form that cause DNA damage. This category of molecules has been proposed as radiosensitizers and is currently being researched. Here, we study electron attachment to 5-bromo-4-thiouracil (BrSU), a uracil derivative, and 5-bromo-4-thio-2'-deoxyuridine (BrSdU), with an attached deoxyribose moiety via the N-glycosidic (N1-C) bond. Quadrupole mass spectrometry was used to detect the anionic products of dissociative electron attachment (DEA), and the experimental results were supported by quantum chemical calculations performed at the M062X/aug-cc-pVTZ level of theory. Experimentally, we found that BrSU predominantly captures low-energy electrons with kinetic energies near 0 eV, though the abundance of bromine anions was rather low compared to a similar experiment with bromouracil. We suggest that, for this reaction channel, proton-transfer reactions in the transient negative ions limit the release of bromine anions.

Ultratrace PFAS Detection Using Amplifying Fluorescent Polymers.

Per- and poly(fluoroalkyl) substances (PFAS) are environmentally persistent pollutants that are of growing concern due to their detrimental effects at ultratrace concentrations (ng·L-1) in human and environmental health. Suitable technologies for on-site ultratrace detection of PFAS do not exist and current methods require complex and specialized equipment, making the monitoring of PFAS in distributed water infrastructures extremely challenging. Herein, we describe amplifying fluorescent polymers (AFPs) that can selectively detect perfluorooctanoic acid (PFOA) and perfluorooctane sulfonate (PFOS) at concentrations of ng·L-1. The AFPs are highly fluorinated and have poly(p-phenylene ethynylene) and polyfluorene backbones bearing pyridine-based selectors that react with acidic PFAS via a proton-transfer reaction. The fluorinated regions within the polymers partition PFAS into polymers, whereas the protonated pyridine units create lower-energy traps for the excitons, and emission from these pyridinium sites results in red-shifting of the fluorescence spectra. The AFPs are evaluated in thin-film and nanoparticle forms and can selectively detect PFAS concentrations of ∼1 ppb and ∼100 ppt, respectively. Both polymer films and nanoparticles are not affected by the type of water, and similar responses to PFAS were found in milliQ water, DI water, and well water. These results demonstrate a promising sensing approach for on-site detection of aqueous PFAS in the ng·L-1 range.

Dedicated odor-taste stimulation design for fMRI flavor studies

BackgroundFlavor is a mental representation that results from the brain’s integration of at least odor and taste, and fMRI can highlight brain-related areas. However, delivering stimuli during fMRI can be challenging especially when administrating liquid stimuli in supine position. It remains unclear how and when odorants are released in the nose and how to improve odorant release. New methodWe used a proton transfer reaction mass spectrometer (PTR-MS) to monitor the in vivo release of odorants via the retronasal pathway during retronasal odor-taste stimulation in a supine position. We tested techniques to improve odorant release, including avoiding or delaying swallowing and velum open training (VOT). ResultsOdorant release was observed during retronasal stimulation, before swallowing, and in a supine position. VOT did not improve odorant release. Odorant release during stimulation had a latency more optimal for fitting with BOLD timing than after swallowing. Comparison with existing method(s)Previous in vivo measurements of odorant release under fMRI-like conditions showed that odorant release occurred only after swallowing. On the contrary, a second study found that aroma release could occur before swallowing, but participants were sitting. ConclusionOur method shows optimal odorant release during the stimulation phase, meeting the criteria for high-quality brain imaging of flavor processing without swallowing-related motion artifacts. These findings provide an important advancement in understanding the mechanisms underlying flavor processing in the brain.

Exploring the excited state proton transfer mechanisms of flavonoid probe in three representative solvents

The role of intermolecular hydrogen bond is often ignored in the study of the solvent effect on the excited state proton transfer (ESPT) processes. The ESPT mechanisms of 2-(4-(dimethylamino)phenyl)-3‑hydroxy-6,7-dimethoxy-4H-chromen-4-one (HOF) in three representative solvents, which were toluene, dimethyl sulfoxide (DMSO) and ethanol (EtOH), were investigated through time-dependent density functional theory (TD-DFT) method, and the effect of intermolecular hydrogen bond on the ESPT was fully considered in this paper. The results show that the enhancement of intra- and inter-molecular hydrogen bonds is the key factor of proton transfer process. The change of electron density distribution is also more conducive to the ESPT processes. Due to the existence of intermolecular hydrogen bond in HOF-DMSO complex, the energy barrier of ESPT in DMSO is higher than that in toluene. In EtOH solvent, the excited state double proton transfer (ESDPT) reaction can occur between HOF and EtOH along two different reaction channels with the assistance of dual intermolecular hydrogen bonds. Although the ESPT modes in DMSO and EtOH solvents are different, the energy barriers are basically the same. The energy barriers of ESPT processes in two polar solvents increase obviously due to intermolecular hydrogen bond. Moreover, in polar solvents, a relatively large red-shift was observed in the fluorescence spectra.

Detection of volatile organic compounds in adulterated tea using Fourier transform infrared spectroscopy and Proton-transfer-reaction mass spectrometry

Aroma is a key factor used to evaluate tea quality. Illegal traders usually add essence to expired or substandard tea to improve its aroma so as to gain more profit. Traditional physical and chemical testing methods are time-consuming and costly. Furthermore, rapid detection techniques, such as near-infrared spectroscopy and machine vision, can only be used to detect adulterated powdered solid essences in tea. In this study, proton-transfer reaction mass spectrometry (PTR-MS) and Fourier-transform infrared spectroscopy (FTIR) were employed to detect volatile organic compounds (VOCs) in samples, and rapid detection of different tea adulterated liquid essence was achieved. The prediction accuracies of PTR-MS and FTIR reached over 0.941 and 0.957, respectively, and the minimum detection limits were lower than the actual used values in both. In this study, the different application scenarios of the two technologies are discussed based on their performance characteristics.