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Recent Advances in Volatile Organic Compounds Analysis in Various Matrices II

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A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Flavours and Fragrances".

Deadline for manuscript submissions: closed (30 April 2024) | Viewed by 18989

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Special Issue Editors

Dr. Natalia Drabińska

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1. Department of Chemistry and Biodynamics of Food, Institute of Animal Reproduction and Food Research of Polish Academy of Sciences, 10-748 Olsztyn, Poland
2. Institute of Food Technology of Plant Origin, Poznań University of Life Sciences, 31 Wojska Polskiego Street, 60-624 Poznań, Poland
Interests: food science and nutrition; food chemistry; bioactive compounds; nutritional interventions; clinical trials; volatile organic compounds; gas chromatography-mass spectrometry
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Dr. Ben de Lacy Costello

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Institute of Biosensor Technology, University of the West of England, Coldharbour Lane, Frenchay, Bristol BS16 1QY, UK
Interests: gas sensors; volatile compounds; disease diagnosis; GC-MS; SIFT-MS; volatilome; microbiome
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Dr. Martyna Natalia Wieczorek

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Guest Editor

Faculty of Food Science and Nutrition, Poznań University of Life Sciences, Wojska Polskiego 31, 60-624 Poznań, Poland
Interests: food analysis; food flavor; microextraction methods; gas chromatography; mass spectrometry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Volatile organic compounds (VOCs) are a diverse group of carbon-based molecules which gain a lot of scientific attention in the last years. VOCs are responsible for the aroma of food products, can inform about metabolic changes in the body, can signal molecules for plant and bacteria, and play a role in the environment. The constant development of the analytical methods used for VOCs detection is on the rise, allowing for better profiling of several chemical classes in various matrices and better understanding the roles of VOCs. The increasing number of studies shows that VOCs possess different biological activities, including antimicrobial, antiviral, antioxidant, and others. The most interesting topic is the formation of VOCs during processing, discovering the metabolic pathways and possibilities of their modification allowing to obtain desired products of defined flavor properties.

This Special Issue is going to summarize the recent findings related to VOCs detected in various matrices such as biological fluids (breath, blood, urine, feces, saliva, etc.), bacterial cultures, plants, food, and environmental samples. This Special Issue will be covering various topics, including but not limited to analytical advancements, biomedical/medical application of VOCs analysis, biomarker discovery, food aroma, and forensic and environmental sciences. Studies on the application of omics approaches are welcome.

Dr. Natalia Drabińska
Dr. Ben de Lacy Costello
Dr. Martyna Natalia Wieczorek
Guest Editors

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Keywords

volatile organic compounds
volatolomics
flavouromics
foodomics
sensomics
analytical approaches
method development
biomarker discovery
disease detection
plant volatiles
aroma compounds
environment
microorganisms
sensors
mass-spectrometry

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Related Special Issues

Recent Advances in Volatile Organic Compounds Analysis in Various Matrices in Molecules (14 articles)
Recent Advances in Volatile Organic Compound Analysis as Diagnostic Biomarkers in Molecules (16 articles)

Published Papers (8 papers)

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Research

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9 pages, 1417 KiB

Open AccessCommunication

Effect of Food Intake on Exhaled Volatile Organic Compounds Profile Analyzed by an Electronic Nose

by Silvano Dragonieri, Vitaliano Nicola Quaranta, Andrea Portacci, Madiha Ahroud, Marcin Di Marco, Teresa Ranieri and Giovanna Elisiana Carpagnano

Molecules 2023, 28(15), 5755; https://doi.org/10.3390/molecules28155755 - 30 Jul 2023

Cited by 7 | Viewed by 1133

Abstract

Exhaled breath analysis using an e-nose is a groundbreaking tool for exhaled volatile organic compound (VOC) analysis, which has already shown its applicability in several respiratory and systemic diseases. It is still unclear whether food intake can be considered a confounder when analyzing the VOC-profile. We aimed to assess whether an e-nose can discriminate exhaled breath before and after predefined food intake at different time periods. We enrolled 28 healthy non-smoking adults and collected their exhaled breath as follows: (a) before food intake, (b) within 5 min after food consumption, (c) within 1 h after eating, and (d) within 2 h after eating. Exhaled breath was collected by a formerly validated method and analyzed by an e-nose (Cyranose 320). By principal component analysis, significant variations in the exhaled VOC-profile were shown for principal component 1 (capturing 63.4% of total variance) when comparing baseline vs. 5 min and vs. 1 h after food intake (both p < 0.05). No significance was shown in the comparison between baseline and 2 h after food intake. Therefore, the exhaled VOC-profile seems to be influenced by very recent food intake. Interestingly, two hours might be sufficient to avoid food induced alterations of exhaled VOC-spectrum when sampling for research protocols. Full article

(This article belongs to the Special Issue Recent Advances in Volatile Organic Compounds Analysis in Various Matrices II)

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18 pages, 4064 KiB

Open AccessArticle

Methods to Detect Volatile Organic Compounds for Breath Biopsy Using Solid-Phase Microextraction and Gas Chromatography–Mass Spectrometry

by Eray Schulz, Mark Woollam, Paul Grocki, Michael D. Davis and Mangilal Agarwal

Molecules 2023, 28(11), 4533; https://doi.org/10.3390/molecules28114533 - 3 Jun 2023

Cited by 10 | Viewed by 3350

Abstract

Volatile organic compounds (VOCs) are byproducts from metabolic pathways that can be detected in exhaled breath and have been reported as biomarkers for different diseases. The gold standard for analysis is gas chromatography–mass spectrometry (GC–MS), which can be coupled with various sampling methods. The current study aims to develop and compare different methods for sampling and preconcentrating VOCs using solid-phase microextraction (SPME). An in-house sampling method, direct-breath SPME (DB–SPME), was developed to directly extract VOCs from breath using a SPME fiber. The method was optimized by exploring different SPME types, the overall exhalation volume, and breath fractionation. DB–SPME was quantitatively compared to two alternative methods involving the collection of breath in a Tedlar bag. In one method, VOCs were directly extracted from the Tedlar bag (Tedlar–SPME) and in the other, the VOCs were cryothermally transferred from the Tedlar bag to a headspace vial (cryotransfer). The methods were verified and quantitatively compared using breath samples (n = 15 for each method respectively) analyzed by GC–MS quadrupole time-of-flight (QTOF) for compounds including but not limited to acetone, isoprene, toluene, limonene, and pinene. The cryotransfer method was the most sensitive, demonstrating the strongest signal for the majority of the VOCs detected in the exhaled breath samples. However, VOCs with low molecular weights, including acetone and isoprene, were detected with the highest sensitivity using the Tedlar–SPME. On the other hand, the DB–SPME was less sensitive, although it was rapid and had the lowest background GC–MS signal. Overall, the three breath-sampling methods can detect a wide variety of VOCs in breath. The cryotransfer method may be optimal when collecting a large number of samples using Tedlar bags, as it allows the long-term storage of VOCs at low temperatures (−80 °C), while Tedlar–SPME may be more effective when targeting relatively small VOCs. The DB-SPME method may be the most efficient when more immediate analyses and results are required. Full article

(This article belongs to the Special Issue Recent Advances in Volatile Organic Compounds Analysis in Various Matrices II)

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15 pages, 1607 KiB

Open AccessArticle

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

by Anna Held, Dariush Henning, Carina Jiang, Christoph Hoeschen and Thomas Frodl

Molecules 2023, 28(11), 4385; https://doi.org/10.3390/molecules28114385 - 27 May 2023

Cited by 3 | Viewed by 1755

Abstract

Objectives: 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. Methods: 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. Results: 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. Conclusion: 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. Full article

(This article belongs to the Special Issue Recent Advances in Volatile Organic Compounds Analysis in Various Matrices II)

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20 pages, 3227 KiB

Open AccessArticle

Volatile Markers for Cancer in Exhaled Breath—Could They Be the Signature of the Gut Microbiota?

by Manohar Prasad Bhandari, Inese Polaka, Reinis Vangravs, Linda Mezmale, Viktors Veliks, Arnis Kirshners, Pawel Mochalski, Emmanuel Dias-Neto and Marcis Leja

Molecules 2023, 28(8), 3488; https://doi.org/10.3390/molecules28083488 - 15 Apr 2023

Cited by 14 | Viewed by 3012

Abstract

It has been shown that the gut microbiota plays a central role in human health and disease. A wide range of volatile metabolites present in exhaled breath have been linked with gut microbiota and proposed as a non-invasive marker for monitoring pathological conditions. The aim of this study was to examine the possible correlation between volatile organic compounds (VOCs) in exhaled breath and the fecal microbiome by multivariate statistical analysis in gastric cancer patients (n = 16) and healthy controls (n = 33). Shotgun metagenomic sequencing was used to characterize the fecal microbiota. Breath-VOC profiles in the same participants were identified by an untargeted gas chromatography–mass spectrometry (GC–MS) technique. A multivariate statistical approach involving a canonical correlation analysis (CCA) and sparse principal component analysis identified the significant relationship between the breath VOCs and fecal microbiota. This relation was found to differ between gastric cancer patients and healthy controls. In 16 cancer cases, 14 distinct metabolites identified from the breath belonging to hydrocarbons, alcohols, aromatics, ketones, ethers, and organosulfur compounds were highly correlated with 33 fecal bacterial taxa (correlation of 0.891, p-value 0.045), whereas in 33 healthy controls, 7 volatile metabolites belonging to alcohols, aldehydes, esters, phenols, and benzamide derivatives correlated with 17 bacterial taxa (correlation of 0.871, p-value 0.0007). This study suggested that the correlation between fecal microbiota and breath VOCs was effective in identifying exhaled volatile metabolites and the functional effects of microbiome, thus helping to understand cancer-related changes and improving the survival and life expectancy in gastric cancer patients. Full article

(This article belongs to the Special Issue Recent Advances in Volatile Organic Compounds Analysis in Various Matrices II)

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14 pages, 2210 KiB

Open AccessArticle

Effects of a Volatile Organic Compound Filter on Breath Profiles Measured by Secondary Electrospray High-Resolution Mass Spectrometry

by Ronja Weber, Jérôme Kaeslin, Sophia Moeller, Nathan Perkins, Srdjan Micic and Alexander Moeller

Molecules 2023, 28(1), 45; https://doi.org/10.3390/molecules28010045 - 21 Dec 2022

Cited by 3 | Viewed by 1588

Abstract

Environmental volatile organic compounds (VOCs) from the ambient air potentially influence on-line breath analysis measurements by secondary electrospray ionization high-resolution mass spectrometry (SESI-HRMS). The aim of this study was to investigate how inhaling through a VOC filter affects the detected breath profiles and whether it is feasible to integrate such filters into routine measurements. A total of 24 adult participants performed paired breath analysis measurements with and without the use of an activated carbon filter for inspiration. Concordance correlation coefficients (CCCs) and the Bland–Altman analysis were used to assess the agreement between the two methods. Additionally, the effect on a selection of known metabolites and contaminants was analyzed. Out of all the detected features, 78.3% showed at least a moderate agreement before and after filter usage (CCC > 0.9). The decrease in agreement of the remaining m/z features was mostly associated with reduced signal intensities after filter usage. Although a moderate-to-substantial concordance was found for almost 80% of the m/z features, the filter still had an effect by decreasing signal intensities, not only for contaminants, but also for some of the studied metabolites. Operationally, the use of the filter complicated and slowed down the conductance of measurements, limiting its applicability in clinical studies. Full article

(This article belongs to the Special Issue Recent Advances in Volatile Organic Compounds Analysis in Various Matrices II)

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13 pages, 1527 KiB

Open AccessArticle

Responses of Adult Hypera rumicis L. to Synthetic Plant Volatile Blends

by Dariusz Piesik, Jan Bocianowski, Karol Kotwica, Grzegorz Lemańczyk, Magdalena Piesik, Veronika Ruzsanyi and Chris A. Mayhew

Molecules 2022, 27(19), 6290; https://doi.org/10.3390/molecules27196290 - 23 Sep 2022

Cited by 3 | Viewed by 1464

Abstract

The behavioral responses of Hypera rumicis L. adults to varying blends of synthetic plant volatiles (SPVs) at various concentrations in lieu of single compounds are reported for the first time. For this study, Rumex confertus plants were treated with two blends of SPVs at different quantities that act as either attractants or repellents to insects. Blend 1 (B1) consisted of five green leaf volatiles (GLVs), namely (Z)-3-hexenal, (E)-2-hexenal, (Z)-3-hexenol, (E)-2-hexenol, and (Z)-3-hexen-1-yl acetate. Blend 2 (B2) contained six plant volatiles, namely (Z)-ocimene, linalool, benzyl acetate, methyl salicylate, β-caryophyllene, and (E)-β-farnesene. Each blend was made available in four different amounts of volatiles, corresponding to each compound being added to 50 µL of hexane in amounts of 1, 5, 25 and 125 ng. The effects of the two blends at the different concentrations on the insects were evaluated using a Y-tube olfactometer. Both sexes of the insects were found to be significantly repelled by the highest volatile levels of B1 and by two levels of B2 (25 and 125 ng). Females were also observed to be repelled using B2 with 5 ng of each volatile. Attraction was observed for both sexes only for B1 at the three lower volatile levels (1, 5 and 25 ng). In additional experiments, using only attractants, unmated females were found to be attracted to males, whereas mated females were only attracted to B1. Both unmated and mated males (previously observed in copula) were attracted only to females. Full article

(This article belongs to the Special Issue Recent Advances in Volatile Organic Compounds Analysis in Various Matrices II)

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Review

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31 pages, 2122 KiB

Open AccessReview

Application of Sorbent-Based Extraction Techniques in Food Analysis

by Natalia Drabińska, Monika A. Marcinkowska, Martyna N. Wieczorek and Henryk H. Jeleń

Molecules 2023, 28(24), 7985; https://doi.org/10.3390/molecules28247985 - 7 Dec 2023

Cited by 9 | Viewed by 2579

Abstract

This review presents an outline of the application of the most popular sorbent-based methods in food analysis. Solid-phase extraction (SPE) is discussed based on the analyses of lipids, mycotoxins, pesticide residues, processing contaminants and flavor compounds, whereas solid-phase microextraction (SPME) is discussed having volatile and flavor compounds but also processing contaminants in mind. Apart from these two most popular methods, other techniques, such as stir bar sorptive extraction (SBSE), molecularly imprinted polymers (MIPs), high-capacity sorbent extraction (HCSE), and needle-trap devices (NTD), are outlined. Additionally, novel forms of sorbent-based extraction methods such as thin-film solid-phase microextraction (TF-SPME) are presented. The utility and challenges related to these techniques are discussed in this review. Finally, the directions and need for future studies are addressed. Full article

(This article belongs to the Special Issue Recent Advances in Volatile Organic Compounds Analysis in Various Matrices II)

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26 pages, 1159 KiB

Open AccessFeature PaperReview

Non-Invasive Disease Specific Biomarker Detection Using Infrared Spectroscopy: A Review

by Kiran Sankar Maiti

Molecules 2023, 28(5), 2320; https://doi.org/10.3390/molecules28052320 - 2 Mar 2023

Cited by 8 | Viewed by 3244

Abstract

Many life-threatening diseases remain obscure in their early disease stages. Symptoms appear only at the advanced stage when the survival rate is poor. A non-invasive diagnostic tool may be able to identify disease even at the asymptotic stage and save lives. Volatile metabolites-based diagnostics hold a lot of promise to fulfil this demand. Many experimental techniques are being developed to establish a reliable non-invasive diagnostic tool; however, none of them are yet able to fulfil clinicians’ demands. Infrared spectroscopy-based gaseous biofluid analysis demonstrated promising results to fulfil clinicians’ expectations. The recent development of the standard operating procedure (SOP), sample measurement, and data analysis techniques for infrared spectroscopy are summarized in this review article. It has also outlined the applicability of infrared spectroscopy to identify the specific biomarkers for diseases such as diabetes, acute gastritis caused by bacterial infection, cerebral palsy, and prostate cancer. Full article

(This article belongs to the Special Issue Recent Advances in Volatile Organic Compounds Analysis in Various Matrices II)

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