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The peppermint breath test: a benchmarking protocol for breath sampling and analysis using GC-MS
Laura Di Francesco, Denise Biagini, Tommaso Lomonaco, Francesca G. Bellagambi, Sven Schuchardt, Olaf Holz, Katie Hamshere, Iain R White, Maxim Wilkinson, Stephen J. Fowler, 2020, original scientific article

Abstract: Exhaled breath contains hundreds of volatile organic compounds (VOCs) which offers the potential for diagnosing and monitoring a wide range of diseases. As the breath research field has grown, sampling and analytical practices have become highly varied between groups. Standardisation would allow meta-analyses of data from multiple studies and greater confidence in published results. The Peppermint Consortium has been formed to address this task of standardisation. In the current study we aimed to generate initial benchmark values for thermal desorption-gas chromatography-mass spectrometry (TD-GC-MS) analysis of breath samples containing peppermint-derived VOCs. Headspace analysis of peppermint oil capsules was performed to determine compounds of interest. Ten healthy participants were recruited by three groups. Each participant provided a baseline breath sample prior to taking a peppermint capsule, with further samples collected at 60, 90, 165, 285 and 360 min following ingestion. Sampling and analytical protocols were different for each institution, in line with their usual practice. Samples were analysed by TD-GC-MS and benchmarking values determined for the time taken for detected peppermint VOCs to return to baseline values. Sixteen compounds were identified in the capsule headspace. Additionally, 2,3-dehydro-1,8-cineole was uniquely found in the breath samples, with a washout profile that suggested it was a product of peppermint metabolism. Five compounds (α-pinene, β-pinene, eucalyptol, menthol and menthone) were quantified by all three groups. Differences in recovery were observed between the groups, particularly for menthone and menthol. The average time taken for VOCs to return to baseline was selected as the benchmark and were 441, 648, 1736, 643 and 375 min for α-pinene, β-pinene, eucalyptol, menthone and menthol respectively. An initial set of easy-to-measure benchmarking values for assessing the performance of TD-GC-MS systems for the analysis of VOCs in breath is presented. These values will be updated when more groups provide additional data.
Found in: ključnih besedah
Summary of found: ...Exhaled breath contains hundreds of volatile organic compounds (VOCs) which offers the potential...
Keywords: Volatile organic compounds, breath, diagnostics, standardisation
Published: 11.12.2020; Views: 352; Downloads: 0
.pdf Fulltext (1,10 MB)

Detection and quantification of exhaled volatile organic compounds in mechanically ventilated patients–comparison of two sampling methods
Iain R. White, Pouline M. van Oort, Waqar Ahmed, Craig Johnson, Jonathan Bannard-Smith, Timothy Felton, Lieuwe D. Bos, Royston Goodacre, Paul Dark, Stephen J. Fowler, 2020, original scientific article

Abstract: Exhaled breath analysis is a promising new diagnostic tool, but currently no standardised method for sampling is available in mechanically ventilated patients. We compared two breath sampling methods, first using an artificial ventilator circuit, then in “real life” in mechanically ventilated patients on the intensive care unit. In the laboratory circuit, a 24-component synthetic-breath volatile organic compound (VOC) mixture was injected into the system as air was sampled: (A) through a port on the exhalation limb of the circuit and (B) through a closed endo-bronchial suction catheter. Sorbent tubes were used to collect samples for analysis by thermal desorption-gas chromatography-mass spectrometry. Realistic mechanical ventilation rates and breath pressure–volume loops were established and method detection limits (MDLs) were calculated for all VOCs. Higher yields of VOCs were retrieved using the closed suction catheter; however, for several VOCs MDLs were compromised due to the background signal associated with plastic and rubber components in the catheters. Different brands of suction catheter were compared. Exhaled VOC data from 40 patient samples collected at two sites were then used to calculate the proportion of data analysed above the MDL. The relative performance of the two methods differed depending on the VOC under study and both methods showed sensitivity towards different exhaled VOCs. Furthermore, method performance differed depending on recruitment site, as the centres were equipped with different brands of respiratory equipment, an important consideration for the design of multicentre studies investigating exhaled VOCs in mechanically ventilated patients.
Found in: ključnih besedah
Keywords: Volatile organic compounds, infection, breath, ventilator associated pneumonia
Published: 10.12.2020; Views: 362; Downloads: 0
.pdf Fulltext (1,61 MB)

Increased sensitivity in proton transfer reaction mass spectrometry by incorporation of a radio frequency ion funnel
Andrew M Ellis, Stephen Mullock, Fraser Reich, Paul S Monks, Iain R White, Robert S Blake, Shane Barber, 2012, original scientific article

Abstract: A drift tube capable of simultaneously functioning as an ion funnel is demonstrated in proton transfer reaction mass spectrometry (PTR-MS) for the first time. The ion funnel enables a much higher proportion of ions to exit the drift tube and enter the mass spectrometer than would otherwise be the case. An increase in the detection sensitivity for volatile organic compounds of between 1 and 2 orders of magnitude is delivered, as demonstrated using several compounds. Other aspects of analytical performance explored in this study include the effective E/N (ratio of electric field to number density of the gas) and dynamic range over which the drift tube is operated. The dual-purpose drift tube/ion funnel can be coupled to various types of mass spectrometers to increase the detection sensitivity and may therefore offer considerable benefits in PTR-MS work.
Found in: ključnih besedah
Summary of found: ...An increase in the detection sensitivity for volatile organic compounds of between 1 and 2...
Keywords: Analytical performance, Detection sensitivity, Drift tube, Dynamic range, Ion funnels, Proton-transfer reaction mass spectrometry, Volatile organic compounds
Published: 18.07.2019; Views: 910; Downloads: 0
.pdf Fulltext (799,47 KB)

Real-time multi-marker measurement of organic compounds in human breath: Towards fingerprinting breath
Iain R White, Kerry A Willis, Christopher Whyte, Rebecca Cordell, Robert S Blake, Andrew J Wardlaw, 2013, original scientific article

Abstract: The prospects for exploiting proton transfer reaction-time of flight-mass spectrometry (PTR-ToF-MS) in medical diagnostics are illustrated through a series of case studies. Measurements of acetone levels in the breath of 68 healthy people are presented along with a longitudinal study of a single person over a period of 1 month. The median acetone concentration across the population was 484 ppbV with a geometric standard deviation (GSD) of 1.6, whilst the average GSD during the single subject longtitudinal study was 1.5. An additional case study is presented which highlights the potential of PTR-ToF-MS in pharmacokinetic studies, based upon the analysis of online breath samples of a person following the consumption of ethanol. PTR-ToF-MS comes into its own when information across a wide mass range is required, particularly when such information must be gathered in a short time during a breathing cycle. To illustrate this property, multicomponent breath analysis in a small study of cystic fibrosis patients is detailed, which provides tentative evidence that online PTR-ToF-MS analysis of tidal breath can distinguish between active infection and non-infected patients.
Found in: ključnih besedah
Summary of found: ... Volatile Organic Compounds, breath, proton transfer reaction mass...
Keywords: Volatile Organic Compounds, breath, proton transfer reaction mass spectrometry, Cystic Fibrosis
Published: 22.07.2019; Views: 1068; Downloads: 0
.pdf Fulltext (1,37 MB)

Headspace volatile organic compounds from bacteria implicated in ventilator-associated pneumonia analysed by TD-GC/MS
Stephen J Fowler, Roy Goodacre, Iain R White, Tamara M E Nijsen, Waqar M Ahmed, Howbeer Muhamadali, Oluwasola Lawal, 2018, original scientific article

Abstract: Ventilator-associated pneumonia (VAP) is a healthcare-acquired infection arising from the invasion of the lower respiratory tract by opportunistic pathogens in ventilated patients. The current method of diagnosis requires the culture of an airway sample such as bronchoalveolar lavage, which is invasive to obtain and may take up to seven days to identify a causal pathogen, or indeed rule out infection. While awaiting results, patients are administered empirical antibiotics; risks of this approach include lack of effect on the causal pathogen, contribution to the development of antibiotic resistance and downstream effects such as increased length of intensive care stay, cost, morbidity and mortality. Specific biomarkers which could identify causal pathogens in a timely manner are needed as they would allow judicious use of the most appropriate antimicrobial therapy. Volatile organic compound (VOC) analysis in exhaled breath is proposed as an alternative due to its non-invasive nature and its potential to provide rapid diagnosis at the patient's bedside. VOCs in exhaled breath originate from exogenous, endogenous, as well as microbial sources. To identify potential markers, VAP-associated pathogens Escherichia coli, Klebsiella pneumoniae, Pseudomonas aeruginosa, and Staphylococcus aureus were cultured in both artificial sputum medium and nutrient broth, and their headspaces were sampled and analysed for VOCs. Previously reported volatile markers were identified in this study, including indole and 1-undecene, alongside compounds that are novel to this investigation, cyclopentanone and 1-hexanol. We further investigated media components (substrates) to identify those that are essential for indole and cyclopentanone production, with potential implications for understanding microbial metabolism in the lung.
Found in: ključnih besedah
Keywords: bacteria, exhaled breath, infection, ventilator-associated pneumonia, volatile organic compounds
Published: 18.07.2019; Views: 895; Downloads: 0

TD/GC–MS analysis of volatile markers emitted from mono- and co-cultures of Enterobacter cloacae and Pseudomonas aeruginosa in artificial sputum
Craig Portsmouth, Pedro Povoa, Jan H Leopold, Pouline M P van Oort, Emili Diaz, Gemma Goma, Timothy Felton, Paul Dark, Alan Davie, Luis Coelho, Lieuwe D Bos, Marta Camprubi, Antonio Artigas, Jonathan Barnard-Smith, Waqar M Ahmed, Stephen J Fowler, Tamara M E Nijsen, Royston Goodacre, Weda Hans, Hugo knobel, Oluwasola Lawal, Iain R White, 2018, original scientific article

Abstract: Introduction: Infections such as ventilator-associated pneumonia (VAP) can be caused by one or more pathogens. Current methods for identifying these pathogenic microbes often require invasive sampling, and can be time consuming, due to the requirement for prolonged cultural enrichment along with selective and differential plating steps. This results in delays in diagnosis which in such critically ill patients can have potentially life-threatening consequences. Therefore, a non-invasive and timely diagnostic method is required. Detection of microbial volatile organic compounds (VOCs) in exhaled breath is proposed as an alternative method for identifying these pathogens and may distinguish between mono- and poly-microbial infections. Objectives: To investigate volatile metabolites that discriminate between bacterial mono- and co-cultures. Methods: VAP-associated pathogens Enterobacter cloacae and Pseudomonas aeruginosa were cultured individually and together in artificial sputum medium for 24 h and their headspace was analysed for potential discriminatory VOCs by thermal desorption gas chromatography–mass spectrometry. Results: Of the 70 VOCs putatively identified, 23 were found to significantly increase during bacterial culture (i.e. likely to be released during metabolism) and 13 decreased (i.e. likely consumed during metabolism). The other VOCs showed no transformation (similar concentrations observed as in the medium). Bacteria-specific VOCs including 2-methyl-1-propanol, 2-phenylethanol, and 3-methyl-1-butanol were observed in the headspace of axenic cultures of E. cloacae, and methyl 2-ethylhexanoate in the headspace of P. aeruginosa cultures which is novel to this investigation. Previously reported VOCs 1-undecene and pyrrole were also detected. The metabolites 2-methylbutyl acetate and methyl 2-methylbutyrate, which are reported to exhibit antimicrobial activity, were elevated in co-culture only. Conclusion: The observed VOCs were able to differentiate axenic and co-cultures. Validation of these markers in exhaled breath specimens could prove useful for timely pathogen identification and infection type diagnosis.
Found in: ključnih besedah
Summary of found: ...method is required. Detection of microbial volatile organic compounds (VOCs) in exhaled breath is proposed...
Keywords: Bacteria, Enterobacter cloacae, Gas Chromatography-Mass Spectrometry, Infection, Pseudomonas aeruginosa, Volatile organic compounds
Published: 18.07.2019; Views: 945; Downloads: 44
.pdf Fulltext (1,29 MB)

Development of an adaptable headspace sampling method for metabolic profiling of the fungal volatome
Stephen J Fowler, Nicholas D Read, Royston Goodacre, Michael J Bromley, Tamara M Nijsen, Oluwasola Lawal, Iain R White, Pavlos Geranios, Waqar M Ahmed, 2018, original scientific article

Abstract: Pulmonary aspergillosis can cause serious complications in people with a suppressed immune system. Volatile metabolites emitted by Aspergillus spp. have shown promise for early detection of pathogenicity. However, volatile profiles require further research, as effective headspace analysis methods are required for extended chemical coverage of the volatome; in terms of both very volatile and semi-volatile compounds. In this study, we describe a novel adaptable sampling method in which fungal headspace samples can be sampled continuously throughout a defined time period using both active (pumped) and passive (diffusive) methods, with the capability for samples to be stored for later off-line analysis. For this method we utilise thermal desorption-gas chromatography-mass spectrometry to generate volatile metabolic profiles using Aspergillus fumigatus as the model organism. Several known fungal-specific volatiles associated with secondary metabolite biosynthesis (including α-pinene, camphene, limonene, and several sesquiterpenes) were identified. A comparison between the wild-type A. fumigatus with a phosphopantetheinyl transferase null mutant strain (ΔpptA) that is compromised in secondary metabolite synthesis, revealed reduced production of sesquiterpenes. We also showed the lack of terpene compounds production during the early growth phase, whilst pyrazines were identified in both early and late growth phases. We have demonstrated that the fungal volatome is dynamic and it is therefore critically necessary to sample the headspace across several time periods using a combination of active and passive sampling techniques to analyse and understand this dynamism.
Found in: ključnih besedah
Summary of found: people with a suppressed immune system. Volatile metabolites emitted by Aspergillus spp. have shown... ...Volatile Organic Compounds, Fungi, Mycelial growth... ...terms of both very volatile and semi-volatile compounds. In this study, we describe a novel...
Keywords: Volatile Organic Compounds, Fungi, Mycelial growth
Published: 18.07.2019; Views: 863; Downloads: 0
.pdf Fulltext (712,24 KB)

A microbiome and metabolomic signature of phases of cutaneous healing identified by profiling sequential acute wounds of human skin: An exploratory study
Mohammed Ashrafi, Yun Xu, Howbeer Muhamadali, Iain R White, Maxim Wilkinson, Mohamed Baguneid, Roy Goodacre, Ardeshir Bayat, 2020, original scientific article

Abstract: Profiling skin microbiome and metabolome has been utilised to gain further insight into wound healing processes. The aims of this multi-part temporal study in 11 volunteers were to analytically profile the dynamic wound tissue and headspace metabolome and sequence microbial communities in acute wound healing at days 0, 7, 14, 21 and 28, and to investigate their relationship to wound healing, using non-invasive quantitative devices. Metabolites were obtained using tissue extraction, sorbent and polydimethylsiloxane patches and analysed using GCMS. PCA of wound tissue metabolome clearly separated time points with 10 metabolites of 346 being involved in separation. Analysis of variance-simultaneous component analysis identified a statistical difference between the wound headspace metabolome, sites (P = 0.0024) and time points (P<0.0001), with 10 out of the 129 metabolites measured involved with this separation between sites and time points. A reciprocal relationship between Staphylococcus spp. and Propionibacterium spp. was observed at day 21 (P<0.05) with a statistical correlation between collagen and Propionibacterium (r = 0.417; P = 0.038) and Staphylococcus (r = -0.434; P = 0.03). Procrustes analysis showed a statistically significant similarity between wound headspace and tissue metabolome with non-invasive wound devices. This exploratory study demonstrates the temporal and dynamic nature of acute wound metabolome and microbiome presenting a novel class of biomarkers that correspond to wound healing, with further confirmatory studies now necessary.
Found in: ključnih besedah
Summary of found: ...metabolomics, skin, volatile organic compounds, VOCs, wound healing...
Keywords: metabolomics, skin, volatile organic compounds, VOCs, wound healing
Published: 03.03.2020; Views: 931; Downloads: 0
.pdf Fulltext (2,45 MB)

Atmospheric peroxyacetyl nitrate (PAN)
H. B. Singh, A. Roiger, Katja Džepina, D. B. Millet, Jiandong Mao, F. Paulot, R. M. Yantosca, M. P. Sulprizio, E. V. Fischer, D. J. Jacob, 2014, original scientific article

Abstract: Peroxyacetyl nitrate (PAN) formed in the atmospheric oxidation of non-methane volatile organic compounds (NMVOCs) is the principal tropospheric reservoir for nitrogen oxide radicals (NOx = NO + NO2). PAN enables the transport and release of NOx to the remote troposphere with major implications for the global distributions of ozone and OH, the main tropospheric oxidants. Simulation of PAN is a challenge for global models because of the dependence of PAN on vertical transport as well as complex and uncertain NMVOC sources and chemistry. Here we use an improved representation of NMVOCs in a global 3-D chemical transport model (GEOS-Chem) and show that it can simulate PAN observations from aircraft campaigns worldwide. The immediate carbonyl precursors for PAN formation include acetaldehyde (44 % of the global source), methylglyoxal (30 %), acetone (7 %), and a suite of other isoprene and terpene oxidation products (19 %). A diversity of NMVOC emissions is responsible for PAN formation globally including isoprene (37 %) and alkanes (14 %). Anthropogenic sources are dominant in the extratropical Northern Hemisphere outside the growing season. Open fires appear to play little role except at high northern latitudes in spring, although results are very sensitive to plume chemistry and plume rise. Lightning NOx is the dominant contributor to the observed PAN maximum in the free troposphere over the South Atlantic.
Found in: ključnih besedah
Summary of found: ...formed in the atmospheric oxidation of non-methane volatile organic compounds (NMVOCs) is the principal tropospheric...
Keywords: peroxyacetyl nitrate, non-methane volatile organic compounds, global 3-D chemical transport model, GEOS-chem
Published: 11.04.2021; Views: 52; Downloads: 0
.pdf Fulltext (4,98 MB)

Secondary organic aerosol formation from anthropogenic air pollution
Rainer Volkamer, Jose L. Jimenez, F. M. San Martini, Katja Džepina, Q. Zhang, Dara Salcedo, Luisa T. Molina, D. Worsnop, 2006, original scientific article

Abstract: The atmospheric chemistry of volatile organic compounds (VOCs) in urban areas results in the formation of 'photochemical smog', including secondary organic aerosol (SOA). State-of-the-art SOA models parameterize the results of simulation chamber experiments that bracket the conditions found in the polluted urban atmosphere. Here we show that in the real urban atmosphere reactive anthropogenic VOCs (AVOCs) produce much larger amounts of SOA than these models predict, even shortly after sunrise. Contrary to current belief, a significant fraction of the excess SOA is formed from first-generation AVOC oxidation products. Global models deem AVOCs a very minor contributor to SOA compared to biogenic VOCs (BVOCs). If our results are extrapolated to other urban areas, AVOCs could be responsible for additional 3 - 25 Tg yr(-1) SOA production globally, and cause up to - 0.1 W m(-2) additional top-of-the-atmosphere radiative cooling.
Found in: ključnih besedah
Summary of found: ...The atmospheric chemistry of volatile organic compounds (VOCs) in urban areas results...
Keywords: atmospheric aerosol, atmospheric chemistry, volatile organic compounds, secondary organic aerosols
Published: 12.04.2021; Views: 65; Downloads: 0
.pdf Fulltext (638,71 KB)

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