Dataset of volatile organic compound emission patterns from flowers and damaged leaves recorded with gas-chromatography coupled ion mobility spectrometry.

Plants emit a range of volatile organic compounds (VOCs) as a way of interacting with their biotic and abiotic surroundings. These VOCs can have various ecological functions, such as attracting pollinators, repelling herbivores, or may be emitted in response to abiotic stress. For the present dataset, we used gas chromatography coupled ion mobility spectrometry (GC-IMS) to analyse the VOCs emitted by different plant species under controlled conditions. GC-IMS is a rapid and sensitive technique for gas phase analysis, that separates VOCs based on their retention time and drift time, resulting in characteristic heatmaps where the xy-position of a signal corresponds to compound identity, while signal intensity reflects its abundance. In this dataset, rapid analysis by GC-IMS was used to record emission pattern of 140 plant species from different taxonomic groups. This includes both floral volatiles and emission from leaves after induced damage. The data was pre-evaluated and listed in one table, containing information on the plant material used, as well as information on the respective emission patterns (including already identified compounds). Thus, this dataset provides a broad overview over plant VOC emissions. These can be used to either check the distribution of knowns substances, or the specific emissions of plants for functional, ecological or physiological studies or as the starting point for chemotaxonomic studies. The extraordinary ease with which these data can be generated - with the suitable set-up - lends itself to larger scale systematic or ecological studies across plant (or animal) groups and even ecosystems.

Evaluation of floral volatile patterns in the genus Narcissus using gas chromatography-coupled ion mobility spectrometry.

Premise: Daffodils (Narcissus, Amaryllidaceae) are iconic ornamentals with a complex floral biology and many fragrant species; however, little is known about floral plant volatile organic compounds (pVOCs) across the genus and additional sampling is desirable. The present study investigates whether the floral scent of 20 species of Narcissus can be characterized using gas chromatography-coupled ion mobility spectrometry (GC-IMS), with the aim of building a comparative pVOC data set for ecological and evolutionary studies. Methods: We used a commercial GC-IMS equipped with an integrated in-line enrichment system for a fast, sensitive, and automated pVOC analysis. This facilitates qualitative and (semi)-quantitative measurements without sample preparation. Results: The GC-IMS provided detailed data on floral pVOCs in Narcissus with very short sampling times and without floral enclosure. A wide range of compounds was recorded and partially identified. The retrieved pVOC patterns showed a good agreement with published data, and five "chemotypes" were characterized as characteristic combinations of floral volatiles. Discussion: The GC-IMS setup can be applied to rapidly generate large amounts of pVOC data with high sensitivity and selectivity. The preliminary data on Narcissus obtained here indicate both considerable pVOC variability and a good correspondence of the pVOC patterns with infrageneric classification, supporting the hypothesis that floral scent could represent a considerable phylogenetic signal.

Blood Culture Headspace Gas Analysis Enables Early Detection of Escherichia coli Bacteremia in an Animal Model of Sepsis.

(1) Background: Automated blood culture headspace analysis for the detection of volatile organic compounds of microbial origin (mVOC) could be a non-invasive method for bedside rapid pathogen identification. We investigated whether analyzing the gaseous headspace of blood culture (BC) bottles through gas chromatography-ion mobility spectrometry (GC-IMS) enables differentiation of infected and non-infected; (2) Methods: BC were gained out of a rabbit model, with sepsis induced by intravenous administration of E. coli (EC group; n = 6) and control group (n = 6) receiving sterile LB medium intravenously. After 10 h, a pair of blood cultures was obtained and incubated for 36 h. The headspace from aerobic and anaerobic BC was sampled every two hours using an autosampler and analyzed using a GC-IMS device. MALDI-TOF MS was performed to confirm or exclude microbial growth in BCs; (3) Results: Signal intensities (SI) of 113 mVOC peak regions were statistically analyzed. In 24 regions, the SI trends differed between the groups and were considered to be useful for differentiation. The principal component analysis showed differentiation between EC and control group after 6 h, with 62.2% of the data variance described by the principal components 1 and 2. Single peak regions, for example peak region P_15, show significant SI differences after 6 h in the anaerobic environment (p < 0.001) and after 8 h in the aerobic environment (p < 0.001); (4) Conclusions: The results are promising and warrant further evaluation in studies with an extended microbial panel and indications concerning its transferability to human samples.

Detection of illegal treatment of table tennis rackets using gas chromatography coupled to ion mobility spectrometry - A feasibility study.

In all professional sports, performance pressure is high at the top level. Therefore, rules are defined and controlled to keep sports fair in accordance e.g. with the Agenda 21 of the International Olympic Committee. However, it's about money and honour and as a consequence it is obvious that the athletes will go to the limits at all levels or even beyond. This is not only true for performance-enhancing substances to improve the physical capacity but - when sports equipment is involved - also for their optimisation. Thus, rules and related controls are necessary with regard to fairness between competitors but also with regard to their health when chemicals are involved. In table tennis, such chemicals (so-called boosters) are used occasionally - but against the rules - to improve the performance of the rackets. In the present study, several boosters were analysed as well as numerous common racket coverings using ion mobility spectrometry coupled to gas-chromatographic pre-separation. After optimisation of sampling with regard to improving reproducibility, characteristic patterns of volatiles for booster compounds and for racket coverings with different characteristics were developed successfully. In particular, signals related to particular softening agents could be identified and detected even in the untreated coverings. The patterns of volatiles were found to be characteristic for the particular boosters investigated as well as for the particular coverings. Furthermore, those patterns enable a differentiation between booster and covering or - in other words - between rule-consistent racket coverings and rule violation by after treatment of the rubber with a booster. After adaptation of the entire procedure to realistic competition situations, the method could be used for proving an infringement against the prohibition of applying such compounds.

Stepwise optimization of a Flexible Microtube Plasma (FµTP) as an ionization source for Ion Mobility Spectrometry.

The ionization source is the central system of analytical devices such as mass spectrometers or ion mobility spectrometers. In this study, a recently developed flexible microtube plasma (FµTP) is applied as an ionization source for a custom-made drift tube ion mobility spectrometer (IMS) for the first time. The FµTP is based on a highly miniaturized, robust and a small-footprint dielectric barrier discharge design with an outstanding ionization efficiency. In this study, the experimental setup of the FµTP was further improved upon to achieve optimal coupling conditions in terms of the ion mobility spectrometry sensitivity and the plasma gas consumption. One major focus of this study was the adjustment of the electrical operation parameters, in particular, the high voltage amplitude, frequency and duty cycle, in order to minimize the electric field disturbances and yield higher signals. Additionally, the consumption of helium plasma gas was reduced by refining the FµTP. It was found that the ionization efficiency could be significantly enhanced by increasing the plasma high voltage and through application of a duty cycle up to 90:10. Plasma gas flows could be reduced down to 3 mL min-1 by increasing the plasma high voltage amplitude. Furthermore, a smaller wire electrode design enables the operation of the FµTP with nitrogen and clean air. Moreover, detection limits of a homologous series of ketones in the range of 330 pptv (N2-FµTP, 2-decanone) down to 20 pptv (He-FµTP, 2-octanone) could be reached in the optimized setup. To sum up, this feasibility study demonstrates the potential of the optimized FµTP as a powerful ionization source for ion mobility spectrometry especially with regard to ionization efficiency.

Detection of axillary perspiration metabolites using ion mobility spectrometry coupled to rapid gas chromatography.

The composition of human sweat-and as a consequence the composition of volatiles released from human skin-strongly depends on genetic preconditions, diet, stress, personal hygiene but also on health status and medication. Accordingly, the composition is a carrier of information on the physical and mental states of a person. Therefore, rapid on-site analysis of the relevant substances may be used for medical diagnosis and medication control or even for psychological characterisation. Ion mobility spectrometry coupled to rapid gas chromatography (GC-IMS) was applied to the analysis of human axillary sweat as a sensitive, selective, rapid, and non-invasive method in a feasibility study. For this purpose, a sampling chamber was designed and manufactured. The design and the experimental setup were validated successfully. At least 179 human metabolites could be detected by GC-IMS from the skin of 7 volunteers. Fifteen metabolites were available in all samples from all volunteers and therefore can be characterised as basic sweat compounds which might enable the localisation of hidden persons. Furthermore, in a preliminary feasibility study, the potential of GC-IMS for differentiating the composition of sweat after physical exercises and in a stressful situation-even gender specific-could be demonstrated. Thus, with GC-IMS, a rapid and mobile analytical tool for the analysis of skin volatiles is available for a broad range of applications, e.g. with regard to axillary odour, human health, nutrition, consumption of remedies or drugs of abuse, the localisation of trapped or hidden persons, or even the characterisation of the reaction on stressful situations. Graphical abstract.

GC-IMS headspace analyses allow early recognition of bacterial growth and rapid pathogen differentiation in standard blood cultures.

Outcome of patients with blood stream infections (BSI) depends on the rapid initiation of adequate antibiotic therapy, which relies on the fast and reliable identification of the underlying pathogen. Blood cultures (BC) using CO2-sensitive colorimetric indicators and subsequent microbiological culturing are the diagnostic gold standard but turnaround times range between 24 and 48 h. The detection of volatile organic compounds of microbial origin (mVOC) has been described as a feasible method for identifying microbial growth and to differentiate between several microbial species. In this study, we aimed to investigate the ability of mVOC analyses using a gas chromatograph coupled to an ion mobility spectrometer (GC-IMS) for the recognition of bacterial growth and bacterial differentiation in BCs. Therefore, samples of whole blood and diluted bacterial suspension were injected into aerobic and anaerobic BC bottles and incubated for 8 h. Headspace samples from cultures of Escherichia coli (DSM 25944), Staphylococcus aureus (DSM 13661), and Pseudomonas aeruginosa (DSM 1117) were investigated hourly and we determined at which point of time a differentiation between the bacteria was possible. We found specific mVOC signals in the headspace over growing BCs of all three bacterial species. GC-IMS headspace analyses allowed faster recognition of bacterial growth than the colorimetric indicator of the BCs. A differentiation between the three investigated species was possible after 6 h of incubation with a high reliability in the principal component analysis. We concluded that GC-IMS headspace analyses could be a helpful method for the rapid detection and identification of bacteria in BSI.

Hyphenation of a MEMS based pre-concentrator and GC-IMS.

A micro-electro-mechanical system (MEMS) based pre-concentrator filled with a standard Tenax TA adsorbent as well as with a synthetic receptor designed to adsorb 3-hydroxy-3-methylhexanoic acid (3H3MHA), a particular metabolite only available from human beings, was adapted to a custom made ion mobility spectrometer with gas-chromatographic pre-separation (GC-IMS). This combination was compared to a traditional sample loop GC-IMS. The application of a pre-concentrator is highly beneficial for the GC-IMS as analysing technique. By variation of the adsorbed sample volume, the system can be adapted to changing sample concentration ranges easily, thus increasing sensitivity significantly. Detection limits of few hundred ppqV could be obtained in this work for eucalyptol and 3 human metabolites (benzaldehyde, 2-ethyl-1-hexanol and decanal) as exemplary analytes. Moreover, the appropriate choice of selective pre-concentration phases in the pre-concentrator enables an adaptation of sampling to the composition of the mixture. Relevant compounds in very low concentrations can be amplified by using specially designed cavitands while interfering substances could be suppressed. This was successfully demonstrated by detecting 3H3MHA, a compound exclusively available in human sweat, which can be used to locate trapped or hidden individuals.

Detecting Early Markers of Ventilator-Associated Pneumonia by Analysis of Exhaled Gas.

OBJECTIVES: The detection of microbial volatile organic compounds or host response markers in the exhaled gas could give an earlier diagnosis of ventilator-associated pneumonia. Gas chromatography-ion mobility spectrometry enables noninvasive, rapid, and sensitive analysis of exhaled gas. Using a rabbit model of ventilator-associated pneumonia we determined if gas chromatography-ion mobility spectrometry is able to detect 1) ventilator-associated pneumonia specific changes and 2) bacterial species-specific changes in the exhaled gas. DESIGN: Experimental in vivo study. SETTING: University research laboratory. SUBJECTS: Female New Zealand White rabbits. INTERVENTIONS: Animals were anesthetized and mechanically ventilated. To induce changes in the composition of exhaled gas we induced ventilator-associated pneumonia via endobronchial instillation of either Escherichia coli group (n = 11) or Pseudomonas aeruginosa group (n = 11) after 2 hours of mechanical ventilation. In a control group (n = 11) we instilled sterile lysogeny broth endobronchially. MEASUREMENTS AND MAIN RESULTS: Gas chromatography-ion mobility spectrometry gas analysis, CT scans of the lungs, and blood samples were obtained at four measurement points during the 10 hours of mechanical ventilation. The volatile organic compound patterns in the exhaled gas were compared and correlated with ventilator-associated pneumonia severity. Sixty-seven peak areas showed changes in signal intensity in the serial gas analyses. The signal intensity changes in 10 peak regions differed between the groups. Five peak areas (P_648_36, indole, P_714_278, P_700_549, and P_727_557) showed statistically significant changes of signal intensity. CONCLUSIONS: This is the first in vivo study that shows the potential of gas chromatography-ion mobility spectrometry for early detection of ventilator-associated pneumonia specific volatile organic compounds and species differentiation by noninvasive analyses of exhaled gas.

Flexible Microtube Plasma (FµTP) as an Embedded Ionization Source for a Microchip Mass Spectrometer Interface.

Dielectric barrier discharges are used as soft ionization sources for mass spectrometers or ion mobility spectrometers, enabling excellent possibilities for analytical applications. A new robust and small-footprint discharge design, flexible microtube plasma (FµTP), developed as a result of ongoing miniaturization and electrode design processes, is presented in this work. This design provides major safety benefits by fitting the electrode into an inert flexible fused silica capillary (tube). Notably, in this context, the small discharge dimensions enable very low gas flows in the range of <100 mL min-1; portability; the use of hydrogen, nitrogen, and air in addition to noble gases such as helium and argon, including its mixtures with propane; and application in microchip environments. By coupling FµTP with gas chromatography/mass spectrometry, we show that the polarity principle of the new discharge design allows it to outperform established ionization sources such as dielectric barrier discharge for soft ionization (DBDI) and low-temperature plasma (LTP) at low concentrations of perfluoroalkanes in terms of sensitivity, ionization efficiency, chemical background, linear dynamic range, and limit of detection by a large margin. In negative ion mode, the limit of detection is improved by more than 3-fold compared with that of DBDI and by 8-fold compared with that of LTP. The protonation capability was evaluated by headspace measurements of diisopropyl methylphosphonate in positive ion mode, showing low fragmentation and high stability in comparison to DBDI and LTP.

Smell the change: On the potential of gas-chromatographic ion mobility spectrometry in ecosystem monitoring.

Plant volatile organic compounds (pVOCs) are being recognized as an important factor in plant-environment interactions. Both the type and amount of the emissions appear to be heavily affected by climate change. A range of studies therefore has been directed toward understanding pVOC emissions, mostly under laboratory conditions (branch/leaf enclosure). However, there is a lack of rapid, sensitive, and selective analytical methods, and therefore, only little is known about VOC emissions under natural, outdoor conditions. An increased sensitivity and the identification of taxon-specific patterns could turn VOC analysis into a powerful tool for the monitoring of atmospheric chemistry, ecosystems, and biodiversity, with far-reaching relevance to the impact of climate change on pVOCs and vice versa. This study for the first time investigates the potential of ion mobility spectrometry coupled to gas-chromatographic preseparation (GC-IMS) to dramatically increase sensitivity and selectivity for continuous monitoring of pVOCs and to discriminate contributing plant taxa and their phenology. Leaf volatiles were analyzed for nine different common herbaceous plants from Germany. Each plant turned out to have a characteristic metabolite pattern. pVOC patterns in the field would thus reflect the composition of the vegetation, but also phenology (with herbaceous and deciduous plants contributing according to season). The technique investigated here simultaneously enables the identification and quantification of substances characteristic for environmental pollution such as industrial and traffic emissions or pesticides. GC-IMS thus has an enormous potential to provide a broad range of data on ecosystem function. This approach with near-continues measurements in the real plant communities could provide crucial insights on pVOC-level emissions and their relation to climate and phenology and thus provide a sound basis for modeling climate change scenarios including pVOC emissions.

On the potential of ion mobility spectrometry coupled to GC pre-separation - A tutorial.

In this tutorial, we want to demonstrate the significant potential of ion mobility spectrometry (IMS), an analytical technique for identification and quantification of gas-phase compounds, in particular combined to other useful analytical tools. Coupled to gas-chromatographic pre-separation (GC-IMS), selectivity can be improved significantly, thus enabling the analysis of complex, humid mixtures. In-line pre-concentration can improve sensitivity down to the ppqV range. Furthermore, the use of non-radioactive ionisation sources in the near future could gain acceptance and will avoid legal restrictions. Hence, with suitable and controlled sampling, implementation of appropriate substance and pattern databases and data evaluation software, GC-IMS as rapid, selective and sensitive analytical tool has shown its high potential for many applications in process and quality control, medicine (diagnostics, medication and therapy control), biology, safety and security. In the present tutorial, we want to demonstrate this capacity on behalf of examples from the application fields mentioned above, with particular focus on controlled sampling, pre-concentration and pre-separation as well as on data treatment and interpretation.

Coupling laser desorption with gas chromatography and ion mobility spectrometry for improved olive oil characterisation.

The investigation of volatile compounds in the headspace of liquid samples can often be used for detailed and non-destructive characterisation of the sample. This has great potential for process control or the characterisation of food samples, such as olive oil. We investigated, for the first time, the plume of substances released from olive oil droplets by laser desorption in a feasibility study and applied ion mobility spectrometry coupled to rapid GC pre-separation to enhance selectivity. Our investigation demonstrated that significantly more substances can be detected and quantified via laser desorption than in the usual headspace, enabling a rapid (5-10 min), sensitive (low ng/g range) and comprehensive analysis of the sample, with the potential for quality control and fraud identification. Therefore, laser desorption provides a useful sampling tool for characterising liquids in many applications, requiring only a few µL of sample.

Medium Vacuum Electron Emitter as Soft Atmospheric Pressure Chemical Ionization Source for Organic Molecules.

An electron emitter as a soft atmospheric pressure chemical ionization source is presented, which operates at inner pressures of the device in the medium vacuum range (>10(-3) hPa). Conventional nonradioactive electron emitters require high vacuum (<10(-6) hPa) to prevent electrical sparkovers. The emitter presented here contains structural modifications of an existing setup, which inhibits electrical breakdowns up to 10(-2) hPa at 8 kV acceleration voltage. The increased inner pressure reduces the ionization efficiency until 10(-3) hPa-achievable without a turbomolecular pump-by 2% compared to high-vacuum conditions. This can be compensated with an increase of the electron source output. The functionality of this ion source is demonstrated with mass spectrometric and ion mobility measurements of acetone, eucalyptol, and diisopropyl methanephosphonate. Additional mass spectrometric measurements of 20 different organic compounds demonstrate the soft characteristics of this ionization source.

Multi-capillary column-ion mobility spectrometry (MCC-IMS) as a new method for the quantification of occupational exposure to sevoflurane in anaesthesia workplaces: an observational feasibility study.

BACKGROUND: Occupational exposure to sevoflurane has the potential to cause health damage in hospital personnel. Workplace contamination with the substance mostly is assessed by using photoacoustic infrared spectrometry with detection limits of 10 ppbv. Multi-capillary column-ion mobility spectrometry (MCC-IMS) could be an alternative technology for the quantification of sevoflurane in the room air and could be even more accurate because of potentially lower detection limits. The aim of this study was to test the hypothesis that MCC-IMS is able to detect and monitor very low concentrations of sevoflurane (<10 ppbv) and to evaluate the exposure of hospital personnel to sevoflurane during paediatric anaesthesia and in the post anaesthesia care unit (PACU). METHODS: A MCC-IMS device was calibrated to several concentrations of sevoflurane and limits of detection (LOD) and quantification (LOQ) were calculated. Sevoflurane exposure of hospital personnel was measured at two anaesthesia workplaces and time-weighted average (TWA) values were calculated. RESULTS: The LOD was 0.0068 ppbv and the LOQ was 0.0189 ppbv. During paediatric anaesthesia the mean sevoflurane concentration was 46.9 ppbv (8.0 - 314.7 ppbv) with TWA values between 5.8 and 45.7 ppbv. In the PACU the mean sevoflurane concentration was 27.9 ppbv (8.0 - 170.2 ppbv) and TWA values reached from 8.3 to 45.1 ppbv. CONCLUSIONS: MCC-IMS shows a significantly lower LOD and LOQ than comparable methods. It is a reliable technology for monitoring sevoflurane concentrations at anaesthesia workplaces and has a particular strength in quantifying low-level contaminations of sevoflurane. The exposure of the personnel working in these areas did not exceed recommended limits and therefore adverse health effects are unlikely.

Monte Carlo simulation of ion trajectories of reacting chemical systems: mobility of small water clusters in ion mobility spectrometry.

For the comprehensive simulation of ion trajectories including reactive collisions at elevated pressure conditions, a chemical reaction simulation (RS) extension to the popular SIMION software package was developed, which is based on the Monte Carlo statistical approach. The RS extension is of particular interest to SIMION users who wish to simulate ion trajectories in collision dominated environments such as atmospheric pressure ion sources, ion guides (e.g., funnels, transfer multi poles), chemical reaction chambers (e.g., proton transfer tubes), and/or ion mobility analyzers. It is well known that ion molecule reaction rate constants frequently reach or exceed the collision limit obtained from kinetic gas theory. Thus with a typical dwell time of ions within the above mentioned devices in the ms range, chemical transformation reactions are likely to occur. In other words, individual ions change critical parameters such as mass, mobility, and chemical reactivity en passage to the analyzer, which naturally strongly affects their trajectories. The RS method simulates elementary reaction events of individual ions reflecting the behavior of a large ensemble by a representative set of simulated reacting particles. The simulation of the proton bound water cluster reactant ion peak (RIP) in ion mobility spectrometry (IMS) was chosen as a benchmark problem. For this purpose, the RIP was experimentally determined as a function of the background water concentration present in the IMS drift tube. It is shown that simulation and experimental data are in very good agreement, demonstrating the validity of the method.

Detection of metabolites of trapped humans using ion mobility spectrometry coupled with gas chromatography.

For the first time, ion mobility spectrometry coupled with rapid gas chromatography, using multicapillary columns, was applied for the development of a pattern of signs of life for the localization of entrapped victims after disaster events (e.g., earthquake, terroristic attack). During a simulation experiment with entrapped volunteers, 12 human metabolites could be detected in the air of the void with sufficient sensitivity to enable a valid decision on the presence of a living person. Using a basic normalized summation of the measured concentrations, all volunteers involved in the particular experiments could be recognized only few minutes after they entered the simulation void and after less than 3 min of analysis time. An additional independent validation experiment enabled the recognition of a person in a room of ∼25 m(3) after ∼30 min with sufficiently high sensitivity to detect even a person briefly leaving the room. Undoubtedly, additional work must be done on analysis time and weight of the equipment, as well as on validation during real disaster events. However, the enormous potential of the method as a significantly helpful tool for search-and-rescue operations, in addition to trained canines, could be demonstrated.

Volatile organic compounds in uremia.

BACKGROUND: Although "uremic fetor" has long been felt to be diagnostic of renal failure, the compounds exhaled in uremia remain largely unknown so far. The present work investigates whether breath analysis by ion mobility spectrometry can be used for the identification of volatile organic compounds retained in uremia. METHODS: Breath analysis was performed in 28 adults with an eGFR ≥ 60 ml/min per 1.73 m(2), 26 adults with chronic renal failure corresponding to an eGFR of 10-59 ml/min per 1.73 m(2), and 28 adults with end-stage renal disease (ESRD) before and after a hemodialysis session. Breath analysis was performed by ion mobility spectrometryafter gas-chromatographic preseparation. Identification of the compounds of interest was performed by thermal desorption gas chromatography/mass spectrometry. RESULTS: Breath analyses revealed significant differences in the spectra of patients with and without renal failure. Thirteen compounds were chosen for further evaluation. Some compounds including hydroxyacetone, 3-hydroxy-2-butanone and ammonia accumulated with decreasing renal function and were eliminated by dialysis. The concentrations of these compounds allowed a significant differentiation between healthy, chronic renal failure with an eGFR of 10-59 ml/min, and ESRD (p<0.05 each). Other compounds including 4-heptanal, 4-heptanone, and 2-heptanone preferentially or exclusively occurred in patients undergoing hemodialysis. CONCLUSION: Impairment of renal function induces a characteristic fingerprint of volatile compounds in the breath. The technique of ion mobility spectrometry can be used for the identification of lipophilic uremic retention molecules.

Ion mobility spectrometry for microbial volatile organic compounds: a new identification tool for human pathogenic bacteria.

Presently, 2 to 4 days elapse between sampling at infection suspicion and result of microbial diagnostics. This delay for the identification of pathogens causes quite often a late and/or inappropriate initiation of therapy for patients suffering from infections. Bad outcome and high hospitalization costs are the consequences of these currently existing limited pathogen identification possibilities. For this reason, we aimed to apply the innovative method multi-capillary column-ion mobility spectrometry (MCC-IMS) for a fast identification of human pathogenic bacteria by determination of their characteristic volatile metabolomes. We determined volatile organic compound (VOC) patterns in headspace of 15 human pathogenic bacteria, which were grown for 24 h on Columbia blood agar plates. Besides MCC-IMS determination, we also used thermal desorption-gas chromatography-mass spectrometry measurements to confirm and evaluate obtained MCC-IMS data and if possible to assign volatile compounds to unknown MCC-IMS signals. Up to 21 specific signals have been determined by MCC-IMS for Proteus mirabilis possessing the most VOCs of all investigated strains. Of particular importance is the result that all investigated strains showed different VOC patterns by MCC-IMS using positive and negative ion mode for every single strain. Thus, the discrimination of investigated bacteria is possible by detection of their volatile organic compounds in the chosen experimental setup with the fast and cost-effective method MCC-IMS. In a hospital routine, this method could enable the identification of pathogens already after 24 h with the consequence that a specific therapy could be initiated significantly earlier.

Comparison of metabolites in exhaled breath and bronchoalveolar lavage fluid samples in a mouse model of asthma.

BACKGROUND: A multi-capillary column ion mobility spectrometer (MCC/IMS) was developed to provide a method for the noninvasive diagnosis of lung diseases. The possibility of measuring the exhaled breath of mice was evaluated previously. The aim of the present study was to reveal whether mice affected by airway inflammation can be identified via MCC/IMS. METHODS: Ten mice were sensitized and challenged with ovalbumin to induce allergic airway inflammation. The breath and volatile compounds of bronchoalveolar lavage fluid (BALF) were measured by MCC/IMS. Furthermore, histamine, nitric oxide, and arachidonic acid were determined as inflammatory markers in vitro. RESULTS: Six volatile molecules were found in the BALF headspace at a significantly higher concentration in mice with airway inflammation compared with healthy animals. The concentration of substances correlated with the numbers of infiltrating eosinophilic granulocytes. However, substances showing a significantly different concentration in the BALF headspace were not found to be different in exhaled breath. Histamine and nitric oxide were identified by MCC/IMS in vitro but not in the BALF headspace or exhaled breath. CONCLUSION: Airway inflammation in mice is detectable by the analysis of the BALF headspace via MCC/IMS. Molecules detected in the BALF headspace of asthmatic mice at a higher concentration than in healthy animals may originate from oxidative stress induced by airway inflammation. As already described for humans, we found no correlation between the biomarker concentration in the BALF and the breath of mice. We suggest using the model described here to gain deeper insights into this discrepancy.