Special Issue "Breath Analysis in Metabolomics"

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A special issue of Metabolites (ISSN 2218-1989).

Deadline for manuscript submissions: closed (31 May 2014)

Special Issue Editor

Guest Editor
Prof. Dr. Jörg Ingo Baumbach

Reutlingen University, Faculty Applied Chemistry, Germany
Website | E-Mail
Phone: +49-170-27-00-159
Interests: volatile metabolites; breath gas analysis; trace gas analysis; metabolomics; data mining

Special Issue Information

Dear Colleagues,

Based on technological developments of the last decade, including progress with respect to sample preparations, analytical techniques, and informatics for data processing, metabolomics has become an essential tool for exploring the frontiers of emerging medical and biotechnological fields using exhaled breath. This Special Issue of Metabolites, "Breath Analysis in Metabolomics," will be dedicated to analytical techniques dealing with breath analysis, including sensors and spectrometers and data mining and handling procedures. Objects could be humans, animals, cell cultures, bacteria among others. The topics that will be covered by this Special Issue include, but are not limited to: identification of metabolites with biological and/or clinical relevance—possibly in relation to the functional genomics, medical or biotechnological application of metabolomic methods used to analyze exhaled breath, metabolic flux analysis based on exhale data, identification and sensitive quantification of diverse metabolites in breath samples, empirical and computational methods of annotating metabolites in breath, the mathematical/statistical modeling of volatile metabolites in breath. Manuscripts dealing with other pertinent challenging issues are also highly desired.

Prof. Dr. Jörg Ingo Baumbach
Guest Editor

Submission

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

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Keywords

  • metabolomics and exhaled breath
  • exhale-driven biotechnology
  • breath gas analysis
  • marker discovery
  • medical applications of exhaled breath
  • metabolite identification in breath
  • quantification of metabolites in breath
  • data mining in breath research
  • metabolic modeling

Published Papers (9 papers)

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Research

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Open AccessArticle Micropreconcentrator in LTCC Technology with Mass Spectrometry for the Detection of Acetone in Healthy and Type-1 Diabetes Mellitus Patient Breath
Metabolites 2014, 4(4), 921-931; doi:10.3390/metabo4040921
Received: 22 July 2014 / Revised: 11 September 2014 / Accepted: 15 September 2014 / Published: 10 October 2014
Cited by 3 | PDF Full-text (552 KB) | HTML Full-text | XML Full-text
Abstract
Breath analysis has long been recognized as a potentially attractive method for the diagnosis of several diseases. The main advantage over other diagnostic methods such as blood or urine analysis is that breath analysis is fully non-invasive, comfortable for patients and breath samples
[...] Read more.
Breath analysis has long been recognized as a potentially attractive method for the diagnosis of several diseases. The main advantage over other diagnostic methods such as blood or urine analysis is that breath analysis is fully non-invasive, comfortable for patients and breath samples can be easily obtained. One possible future application of breath analysis may be the diagnosing and monitoring of diabetes. It is, therefore, essential, to firstly determine a relationship between exhaled biomarker concentration and glucose in blood as well as to compare the results with the results obtained from non-diabetic subjects. Concentrations of molecules which are biomarkers of diseases’ states, or early indicators of disease should be well documented, i.e., the variations of abnormal concentrations of breath biomarkers with age, gender and ethnic issues need to be verified. Furthermore, based on performed measurements it is rather obvious that analysis of exhaled acetone as a single biomarker of diabetes is unrealistic. In this paper, the author presents results of his research conducted on samples of breath gas from eleven healthy volunteers (HV) and fourteen type- 1 diabetic patients (T1DM) which were collected in 1-l SKC breath bags. The exhaled acetone concentration was measured using mass spectrometry (HPR-20 QIC, Hiden Analytical, Warrington, UK) coupled with a micropreconcentrator in LTCC (Low Temperature Cofired Ceramic). However, as according to recent studies the level of acetone varies to a significant extent for each blood glucose concentration of single individuals, a direct and absolute relationship between blood glucose and acetone has not been proved. Nevertheless, basing on the research results acetone in diabetic breath was found to be higher than 1.11 ppmv, while its average concentration in normal breath was lower than 0.83 ppmv. Full article
(This article belongs to the Special Issue Breath Analysis in Metabolomics)
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Open AccessArticle Evaluation of Bio-VOC Sampler for Analysis of Volatile Organic Compounds in Exhaled Breath
Metabolites 2014, 4(4), 879-888; doi:10.3390/metabo4040879
Received: 16 May 2014 / Revised: 26 August 2014 / Accepted: 22 September 2014 / Published: 29 September 2014
Cited by 4 | PDF Full-text (273 KB) | HTML Full-text | XML Full-text
Abstract
Monitoring volatile organic compounds (VOCs) from exhaled breath has been used to determine exposures of humans to chemicals. Prior to analysis of VOCs, breath samples are often collected with canisters or bags and concentrated. The Bio-VOC breath sampler, a commercial sampling device, has
[...] Read more.
Monitoring volatile organic compounds (VOCs) from exhaled breath has been used to determine exposures of humans to chemicals. Prior to analysis of VOCs, breath samples are often collected with canisters or bags and concentrated. The Bio-VOC breath sampler, a commercial sampling device, has been recently introduced to the market with growing use. The main advantage for this sampler is to collect the last portion of exhaled breath, which is more likely to represent the air deep in the lungs. However, information about the Bio-VOC sampler is somewhat limited. Therefore, we have thoroughly evaluated the sampler here. We determined the volume of the breath air collected in the sampler was approximately 88 mL. When sampling was repeated multiple times, with the succeeding exhalations applied to a single sorbent tube, we observed linear relationships between the normalized peak intensity and the number of repeated collections with the sampler in many of the breath VOCs detected. No moisture effect was observed on the Tenax sorbent tubes used. However, due to the limitation in the collection volume, the use of the Bio-VOC sampler is recommended only for detection of VOCs present at high concentrations unless repeated collections of breath samples on the sampler are conducted. Full article
(This article belongs to the Special Issue Breath Analysis in Metabolomics)
Open AccessArticle Chemical Analysis of Whale Breath Volatiles: A Case Study for Non-Invasive Field Health Diagnostics of Marine Mammals
Metabolites 2014, 4(3), 790-806; doi:10.3390/metabo4030790
Received: 4 June 2014 / Revised: 16 August 2014 / Accepted: 20 August 2014 / Published: 12 September 2014
Cited by 3 | PDF Full-text (1221 KB) | HTML Full-text | XML Full-text
Abstract
We explored the feasibility of collecting exhaled breath from a moribund gray whale (Eschrichtius robustus) for potential non-invasive health monitoring of marine mammals. Biogenic volatile organic compound (VOC) profiling is a relatively new field of research, in which the chemical composition
[...] Read more.
We explored the feasibility of collecting exhaled breath from a moribund gray whale (Eschrichtius robustus) for potential non-invasive health monitoring of marine mammals. Biogenic volatile organic compound (VOC) profiling is a relatively new field of research, in which the chemical composition of breath is used to non-invasively assess the health and physiological processes on-going within an animal or human. In this study, two telescopic sampling poles were designed and tested with the primary aim of collecting whale breath exhalations (WBEs). Once the WBEs were successfully collected, they were immediately transferred onto a stable matrix sorbent through a custom manifold system. A total of two large volume WBEs were successfully captured and pre-concentrated onto two Tenax®-TA traps (one exhalation per trap). The samples were then returned to the laboratory where they were analyzed using solid phase micro extraction (SPME) and gas chromatography/mass spectrometry (GC/MS). A total of 70 chemicals were identified (58 positively identified) in the whale breath samples. These chemicals were also matched against a database of VOCs found in humans, and 44% of chemicals found in the whale breath are also released by healthy humans. The exhaled gray whale breath showed a rich diversity of chemicals, indicating the analysis of whale breath exhalations is a promising new field of research. Full article
(This article belongs to the Special Issue Breath Analysis in Metabolomics)
Open AccessArticle Multi-Capillary Column-Ion Mobility Spectrometry of Volatile Metabolites Emitted by Saccharomyces Cerevisiae
Metabolites 2014, 4(3), 751-774; doi:10.3390/metabo4030751
Received: 11 July 2014 / Revised: 25 August 2014 / Accepted: 29 August 2014 / Published: 5 September 2014
Cited by 1 | PDF Full-text (4515 KB) | HTML Full-text | XML Full-text
Abstract
Volatile organic compounds (VOCs) produced during microbial fermentations determine the flavor of fermented food and are of interest for the production of fragrances or food additives. However, the microbial synthesis of these compounds from simple carbon sources has not been well investigated so
[...] Read more.
Volatile organic compounds (VOCs) produced during microbial fermentations determine the flavor of fermented food and are of interest for the production of fragrances or food additives. However, the microbial synthesis of these compounds from simple carbon sources has not been well investigated so far. Here, we analyzed the headspace over glucose minimal salt medium cultures of Saccharomyces cerevisiae using multi-capillary column-ion mobility spectrometry (MCC-IMS). The high sensitivity and fast data acquisition of the MCC-IMS enabled online analysis of the fermentation off-gas and 19 specific signals were determined. To four of these volatile compounds, we could assign the metabolites ethanol, 2-pentanone, isobutyric acid, and 2,3-hexanedione by MCC-IMS measurements of pure standards and cross validation with thermal desorption–gas chromatography-mass spectrometry measurements. Despite the huge biochemical knowledge of the biochemistry of the model organism S. cerevisiae, only the biosynthetic pathways for ethanol and isobutyric acid are fully understood, demonstrating the considerable lack of research of volatile metabolites. As monitoring of VOCs produced during microbial fermentations can give valuable insight into the metabolic state of the organism, fast and non-invasive MCC-IMS analyses provide valuable data for process control. Full article
(This article belongs to the Special Issue Breath Analysis in Metabolomics)
Open AccessArticle Breath Ethane Concentrations in Healthy Volunteers Correlate with a Systemic Marker of Lipid Peroxidation but Not with Omega-3 Fatty Acid Availability
Metabolites 2014, 4(3), 572-579; doi:10.3390/metabo4030572
Received: 29 May 2014 / Revised: 25 June 2014 / Accepted: 2 July 2014 / Published: 8 July 2014
Cited by 2 | PDF Full-text (229 KB) | HTML Full-text | XML Full-text
Abstract
Ethane in human breath derives from lipid peroxidation, specifically the reaction between omega-3 fatty acids and reactive oxygen species. It has been proposed to be a non-invasive marker of oxidative stress, a deleterious process which may play an important role in the pathophysiology
[...] Read more.
Ethane in human breath derives from lipid peroxidation, specifically the reaction between omega-3 fatty acids and reactive oxygen species. It has been proposed to be a non-invasive marker of oxidative stress, a deleterious process which may play an important role in the pathophysiology of several common diseases. It is unclear, however, whether ethane concentration actually correlates with systemic oxidative stress or whether it is primarily a marker of airway biochemistry. To investigate this possibility the breath ethane concentrations in 24 healthy volunteers were compared to that of a systemic measure of oxidative stress, plasma hydroperoxides, as well as to blood concentrations of the lipophilic anti-oxidant vitamin E, and the abundance of omega-3 fatty acids. Breath ethane concentrations were significantly (p < 0.05) positively correlated with blood hydroperoxide concentrations (rp = 0.60) and negatively with that of vitamin E (rp = −0.65), but were not correlated with either the total omega-3 fatty acid concentration (rp = −0.22) or that of any individual species of this fatty acid class. This data supports the hypothesis that breath ethane is a marker of systemic lipid peroxidation, as opposed to that of omega-3 fatty acid abundance. Full article
(This article belongs to the Special Issue Breath Analysis in Metabolomics)
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Open AccessArticle Short-Term Intra-Subject Variation in Exhaled Volatile Organic Compounds (VOCs) in COPD Patients and Healthy Controls and Its Effect on Disease Classification
Metabolites 2014, 4(2), 300-318; doi:10.3390/metabo4020300
Received: 26 February 2014 / Revised: 31 March 2014 / Accepted: 29 April 2014 / Published: 9 May 2014
Cited by 2 | PDF Full-text (318 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Exhaled volatile organic compounds (VOCs) are of interest for their potential to diagnose disease non-invasively. However, most breath VOC studies have analyzed single breath samples from an individual and assumed them to be wholly consistent representative of the person. This provided the motivation
[...] Read more.
Exhaled volatile organic compounds (VOCs) are of interest for their potential to diagnose disease non-invasively. However, most breath VOC studies have analyzed single breath samples from an individual and assumed them to be wholly consistent representative of the person. This provided the motivation for an investigation of the variability of breath profiles when three breath samples are taken over a short time period (two minute intervals between samples) for 118 stable patients with Chronic Obstructive Pulmonary Disease (COPD) and 63 healthy controls and analyzed by gas chromatography and mass spectroscopy (GC/MS). The extent of the variation in VOC levels differed between COPD and healthy subjects and the patterns of variation differed for isoprene versus the bulk of other VOCs. In addition, machine learning approaches were applied to the breath data to establish whether these samples differed in their ability to discriminate COPD from healthy states and whether aggregation of multiple samples, into single data sets, could offer improved discrimination. The three breath samples gave similar classification accuracy to one another when evaluated separately (66.5% to 68.3% subjects classified correctly depending on the breath repetition used). Combining multiple breath samples into single data sets gave better discrimination (73.4% subjects classified correctly). Although accuracy is not sufficient for COPD diagnosis in a clinical setting, enhanced sampling and analysis may improve accuracy further. Variability in samples, and short-term effects of practice or exertion, need to be considered in any breath testing program to improve reliability and optimize discrimination. Full article
(This article belongs to the Special Issue Breath Analysis in Metabolomics)

Review

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Open AccessReview Advances in Electronic-Nose Technologies for the Detection of Volatile Biomarker Metabolites in the Human Breath
Metabolites 2015, 5(1), 140-163; doi:10.3390/metabo5010140
Received: 29 December 2014 / Revised: 11 February 2015 / Accepted: 23 February 2015 / Published: 2 March 2015
Cited by 18 | PDF Full-text (312 KB) | HTML Full-text | XML Full-text
Abstract
Recent advancements in the use of electronic-nose (e-nose) devices to analyze human breath profiles for the presence of specific volatile metabolites, known as biomarkers or chemical bio-indicators of specific human diseases, metabolic disorders and the overall health status of individuals, are providing the
[...] Read more.
Recent advancements in the use of electronic-nose (e-nose) devices to analyze human breath profiles for the presence of specific volatile metabolites, known as biomarkers or chemical bio-indicators of specific human diseases, metabolic disorders and the overall health status of individuals, are providing the potential for new noninvasive tools and techniques useful to point-of-care clinical disease diagnoses. This exciting new area of electronic disease detection and diagnosis promises to yield much faster and earlier detection of human diseases and disorders, allowing earlier, more effective treatments, resulting in more rapid patient recovery from various afflictions. E-nose devices are particularly suited for the field of disease diagnostics, because they are sensitive to a wide range of volatile organic compounds (VOCs) and can effectively distinguish between different complex gaseous mixtures via analysis of electronic aroma sensor-array output profiles of volatile metabolites present in the human breath. This review provides a summary of some recent developments of electronic-nose technologies, particularly involving breath analysis, with the potential for providing many new diagnostic applications for the detection of specific human diseases associated with different organs in the body, detectable from e-nose analyses of aberrant disease-associated VOCs present in air expired from the lungs. Full article
(This article belongs to the Special Issue Breath Analysis in Metabolomics)
Open AccessReview Breath Analysis as a Potential and Non-Invasive Frontier in Disease Diagnosis: An Overview
Metabolites 2015, 5(1), 3-55; doi:10.3390/metabo5010003
Received: 8 July 2014 / Accepted: 12 December 2014 / Published: 9 January 2015
Cited by 19 | PDF Full-text (1672 KB) | HTML Full-text | XML Full-text
Abstract
Currently, a small number of diseases, particularly cardiovascular (CVDs), oncologic (ODs), neurodegenerative (NDDs), chronic respiratory diseases, as well as diabetes, form a severe burden to most of the countries worldwide. Hence, there is an urgent need for development of efficient diagnostic tools, particularly
[...] Read more.
Currently, a small number of diseases, particularly cardiovascular (CVDs), oncologic (ODs), neurodegenerative (NDDs), chronic respiratory diseases, as well as diabetes, form a severe burden to most of the countries worldwide. Hence, there is an urgent need for development of efficient diagnostic tools, particularly those enabling reliable detection of diseases, at their early stages, preferably using non-invasive approaches. Breath analysis is a non-invasive approach relying only on the characterisation of volatile composition of the exhaled breath (EB) that in turn reflects the volatile composition of the bloodstream and airways and therefore the status and condition of the whole organism metabolism. Advanced sampling procedures (solid-phase and needle traps microextraction) coupled with modern analytical technologies (proton transfer reaction mass spectrometry, selected ion flow tube mass spectrometry, ion mobility spectrometry, e-noses, etc.) allow the characterisation of EB composition to an unprecedented level. However, a key challenge in EB analysis is the proper statistical analysis and interpretation of the large and heterogeneous datasets obtained from EB research. There is no standard statistical framework/protocol yet available in literature that can be used for EB data analysis towards discovery of biomarkers for use in a typical clinical setup. Nevertheless, EB analysis has immense potential towards development of biomarkers for the early disease diagnosis of diseases. Full article
(This article belongs to the Special Issue Breath Analysis in Metabolomics)
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Open AccessReview Breath Analysis in Disease Diagnosis: Methodological Considerations and Applications
Metabolites 2014, 4(2), 465-498; doi:10.3390/metabo4020465
Received: 7 February 2014 / Revised: 2 June 2014 / Accepted: 9 June 2014 / Published: 20 June 2014
Cited by 25 | PDF Full-text (339 KB) | HTML Full-text | XML Full-text
Abstract
Breath analysis is a promising field with great potential for non-invasive diagnosis of a number of disease states. Analysis of the concentrations of volatile organic compounds (VOCs) in breath with an acceptable accuracy are assessed by means of using analytical techniques with high
[...] Read more.
Breath analysis is a promising field with great potential for non-invasive diagnosis of a number of disease states. Analysis of the concentrations of volatile organic compounds (VOCs) in breath with an acceptable accuracy are assessed by means of using analytical techniques with high sensitivity, accuracy, precision, low response time, and low detection limit, which are desirable characteristics for the detection of VOCs in human breath. “Breath fingerprinting”, indicative of a specific clinical status, relies on the use of multivariate statistics methods with powerful in-built algorithms. The need for standardisation of sample collection and analysis is the main issue concerning breath analysis, blocking the introduction of breath tests into clinical practice. This review describes recent scientific developments in basic research and clinical applications, namely issues concerning sampling and biochemistry, highlighting the diagnostic potential of breath analysis for disease diagnosis. Several considerations that need to be taken into account in breath analysis are documented here, including the growing need for metabolomics to deal with breath profiles. Full article
(This article belongs to the Special Issue Breath Analysis in Metabolomics)

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