Proton-Transfer-Reaction Time-of-Flight Mass Spectrometry (PTR-TOFMS) for Aroma Compound Detection in Real-Time: Technology, Developments, and Applications

Beauchamp, Jonathan; Herbig, Jens

doi:10.1021/bk-2015-1191.ch017

Cited by 8 publications

(3 citation statements)

References 34 publications

(45 reference statements)

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“…Since the first applications demonstrating the potentialities of PTR-MS as a very interesting analytical instrument, 70,71 specialized reviews 72,73 and a textbook 74 have reported all necessary details and relevant applications. Moreover, dedicated reviews comparing diverse DIMS methods for VOCs analyses 36,37,57,75 and reviews on PTR-MS applications in food science and technology [76][77][78][79] may drive the interested reader to learn about theoretical aspects, advantages, and limits of the technique in numerous applications. High yield of reagent ions resulting in high ionization efficiency, and admission of samples in air without additional dilution, are the main features that explain the gaining popularity of the method.…”

Section: Proton Transfer Reaction Msmentioning

confidence: 99%

Volatile compounds profiling by using proton transfer reaction‐time of flight‐mass spectrometry (PTR‐ToF‐MS). The case study of dark chocolates organoleptic differences

et al. 2019

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Direct‐injection mass spectrometry (DIMS) techniques have evolved into powerful methods to analyse volatile organic compounds (VOCs) without the need of chromatographic separation. Combined to chemometrics, they have been used in many domains to solve sample categorization issues based on volatilome determination. In this paper, different DIMS methods that have largely outperformed conventional electronic noses (e‐noses) in classification tasks are briefly reviewed, with an emphasis on food‐related applications. A particular attention is paid to proton transfer reaction mass spectrometry (PTR‐MS), and many results obtained using the powerful PTR‐time of flight‐MS (PTR‐ToF‐MS) instrument are reviewed. Data analysis and feature selection issues are also summarized and discussed. As a case study, a challenging problem of classification of dark chocolates that has been previously assessed by sensory evaluation in four distinct categories is presented. The VOC profiles of a set of 206 chocolate samples classified in the four sensory categories were analysed by PTR‐ToF‐MS. A supervised multivariate data analysis based on partial least squares regression‐discriminant analysis allowed the construction of a classification model that showed excellent prediction capability: 97% of a test set of 62 samples were correctly predicted in the sensory categories. Tentative identification of ions aided characterisation of chocolate classes. Variable selection using dedicated methods pinpointed some volatile compounds important for the discrimination of the chocolates. Among them, the CovSel method was used for the first time on PTR‐MS data resulting in a selection of 10 features that allowed a good prediction to be achieved. Finally, challenges and future needs in the field are discussed.

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Section: Proton Transfer Reaction Msmentioning

confidence: 99%

Volatile compounds profiling by using proton transfer reaction‐time of flight‐mass spectrometry (PTR‐ToF‐MS). The case study of dark chocolates organoleptic differences

et al. 2019

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“…Similarly to the [H 3 BO 3 ]H + ion, the origin of this ion was corroborated with the comparison measurement using HPLC‐grade water and is shown in Figure S3b. The peak at m/z 81 has commonly been assigned as fragment of terpenes, 100–102 cyclohexanol, 47 and aldehydes 22,46 . The second isobaric peak was assigned to the [C 6 H 8 ]H + ion ( m/z 81.070), which was categorized as gas impurity and memory effect with a positive humidity dependency, accounting for a signal increase of about 35% and 90% for N 2 5.0 and N 2 6.0, respectively.…”

Section: Resultsmentioning

confidence: 99%

Determination of trace compounds and artifacts in nitrogen background measurements by proton transfer reaction time‐of‐flight mass spectrometry under dry and humid conditions

et al. 2021

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A qualitative analysis was applied for the determination of trace compounds at the parts per trillion in volume (ppt v ) level in the mass spectra of nitrogen of different qualities (5.0 and 6.0) under dry and humid conditions. This qualitative analysis enabled the classification and discovery of hundreds of new ions (e.g., [S x ]H + species) and artifacts such as parasitic ions and memory effects and their differentiation from real gas impurities. With this analysis, the humidity dependency of all kind of ions in the mass spectrum was determined. Apart from the inorganic artifacts previously discovered, many new organic ions were assigned as instrumental artifacts and new isobaric interferences could be elucidated. From 1140 peaks found in the mass range m/z 0-800, only 660 could be analyzed due to sufficient intensity, from which 463 corresponded to compounds. The number of peaks in nitrogen proton transfer reaction (PTR) spectra was similarly dominated by nonmetallic oxygenated organic compounds (23.5%) and hydrocarbons (24.1%) Regarding only gas impurities, hydrocarbons were the main compound class (50.2%). The highest contribution to the total ion signal for unfiltered nitrogen under dry and humid conditions was from nonmetallic oxygenated compounds. Under dry conditions, nitrogen-containing compounds exhibit the second highest contribution of 89% and 96% for nitrogen 5.0 and 6.0, respectively, whereas under humid conditions, hydrocarbons become the second dominant group with 69% and 86% for nitrogen 5.0 and 6.0, respectively. With the gathered information, a database can be built as a tool for the elucidation of instrumental and intrinsic gas matrix artifacts in PTR mass spectra and, especially in cases, where dilution with inert gases plays a significant role. K E Y W O R D Sgas impurities, gas traces, industrial gases, proton transfer reaction time-of-flight mass spectrometry, volatile organic compounds

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“…These DIMS techniques accommodate the necessary instrumental constraints in terms of fragmentation, speed, and response (linearity and limit of detection) and are compatible with in vivo analysis of volatiles present in the breath of human subjects [75]. From the early beginning, many examples of nosespace analyses and their fundamental advances may be found in dedicated or specialized treatises [24,[75][76][77][78][79].…”

Section: Dynamic Instrumental Methods To Analyze In Vivo Aroma Releasementioning

confidence: 99%

Dynamic Instrumental and Sensory Methods Used to Link Aroma Release and Aroma Perception: A Review

Le Quéré,

Schoumacker

2023

Molecules

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Perception of flavor is a dynamic process during which the concentration of aroma molecules at the olfactory epithelium varies with time as they are released progressively from the food in the mouth during consumption. The release kinetics depends on the food matrix itself but also on food oral processing, such as mastication behavior and food bolus formation with saliva, for which huge inter-individual variations exist due to physiological differences. Sensory methods such as time intensity (TI) or the more-recent methods temporal dominance of sensations (TDS) and temporal check-all-that-apply (TCATA) are used to account for the dynamic and time-related aspects of flavor perception. Direct injection mass spectrometry (DIMS) techniques that measure in real time aroma compounds directly in the nose (nosespace), aimed at obtaining data that reflect the pattern of aroma release in real time during food consumption and supposed to be representative of perception, have been developed over the last 25 years. Examples obtained with MS operated in chemical ionization mode at atmospheric or sub-atmospheric pressure (atmospheric pressure chemical ionization APCI or proton-transfer reaction PTR) are given, with emphases on studies conducted with simultaneous dynamic sensory evaluation. Inter-individual variations in terms of aroma release and their relevance for understanding flavor perception are discussed as well as the evidenced cross-modal interactions.

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Proton-Transfer-Reaction Time-of-Flight Mass Spectrometry (PTR-TOFMS) for Aroma Compound Detection in Real-Time: Technology, Developments, and Applications

Cited by 8 publications

References 34 publications

Volatile compounds profiling by using proton transfer reaction‐time of flight‐mass spectrometry (PTR‐ToF‐MS). The case study of dark chocolates organoleptic differences

Volatile compounds profiling by using proton transfer reaction‐time of flight‐mass spectrometry (PTR‐ToF‐MS). The case study of dark chocolates organoleptic differences

Determination of trace compounds and artifacts in nitrogen background measurements by proton transfer reaction time‐of‐flight mass spectrometry under dry and humid conditions

Dynamic Instrumental and Sensory Methods Used to Link Aroma Release and Aroma Perception: A Review

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