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Author Manuscript
J Breath Res. Author manuscript; available in PMC 2013 December 16.
Published in final edited form as:
J Breath Res. 2012 September ; 6(3): . doi:10.1088/1752-7155/6/3/036008.
Europe PMC Funders Author Manuscripts
Dependence of exhaled breath composition on exogenous

factors, smoking habits and exposure to air pollutants*
W Filipiak#1,2, V Ruzsanyi#1,2, P Mochalski1,2, A Filipiak1,2, A Bajtarevic1,2, C Ager1,2, H
Denz1,3, W Hilbe4, H Jamnig3, M Hackl3, A Dzien5, and A Amann1,2,7
1Breath Research Institute of the Austrian Academy of Sciences, Rathausplatz 4, A-6850
Dornbirn, Austria
2Department of Anesthesia and Intensive Care, Innsbruck Medical University, Anichstr. 35,
A-6020 Innsbruck, Austria
3Landeskrankenhaus Natters, A-6161 Natters, Austria
4Universitätsklinik
für Innere Medizin 5 (Hämatologie und Onkologie), Innsbruck Medical
University, A-6020 Innsbruck, Austria
5Department of Internal Medicine, Innsbruck Medical University, Bürgerstraße 2, A-6020
Innsbruck, Austria
# These authors contributed equally to this work.
Abstract
Non-invasive disease monitoring on the basis of volatile breath markers is a very attractive but
challenging task. Several hundreds of compounds have been detected in exhaled air using modern
analytical techniques (e.g. proton-transfer reaction mass spectrometry, gas chromatography-mass
spectrometry) and have even been linked to various diseases. However, the biochemical
background for most of compounds detected in breath samples has not been elucidated; therefore,
the obtained results should be interpreted with care to avoid false correlations. The major aim of
this study was to assess the effects of smoking on the composition of exhaled breath. Additionally,
the potential origin of breath volatile organic compounds (VOCs) is discussed focusing on diet,
environmental exposure and biological pathways based on other’s studies. Profiles of VOCs
detected in exhaled breath and inspired air samples of 115 subjects with addition of urine
headspace derived from 50 volunteers are presented. Samples were analyzed with GC-MS after
preconcentration on multibed sorption tubes in case of breath samples and solid phase micro-
extraction (SPME) in the case of urine samples. Altogether 266 compounds were found in exhaled
breath of at least 10% of the volunteers. From these, 162 compounds were identified by spectral
library match and retention time (based on reference standards). It is shown that the composition
of exhaled breath is considerably influenced by exposure to pollution and indoor-air contaminants
and particularly by smoking. More than 80 organic compounds were found to be significantly
related to smoking, the largest group comprising unsaturated hydrocarbons (29 dienes, 27 alkenes
and 3 alkynes). On the basis of the presented results, we suggest that for the future understanding
of breath data it will be necessary to carefully investigate the potential biological origin of
volatiles, e.g., by means of analysis of tissues, isolated cell lines or other body fluids. In particular,
VOCs linked to smoking habit or being the results of human exposure should be considered with
care for clinical diagnosis since small changes in their concentration profiles (typically in the
*This work was presented at the Breath Analysis Summit 2011 (11–14 September 2011, Parma, Italy).
© 2012 IOP Publishing Ltd
7
Author to whom any correspondence should be addressed: anton.amann@i-med.ac.at or anton.amann@oeaw.ac.at.
Filipiak et al. Page 2
pptv–ppbv range) revealing that the outbreak of certain disease might be hampered by already high
background.
Introduction
Exhaled breath analysis has the potential to reflect normal and pathologic metabolic
processes in a non-invasive and rapid way. Breath sampling can be carried out with patients
at any age and as often as it is desirable. The exhaled air analysis may also be used for
monitoring of pharmacokinetics of selected pharmaceutics [1] and to assess the
environmental exposure to toxic compounds.
A considerable part of breath research is focused on the determination of new marker

compounds for different illnesses. The difficulties in these studies begin already with
sampling and sample preparation methods which both have to be carefully elaborated to
avoid contamination during breath collection and loss of target analytes during sample
storage. Much effort is required for proper identification and quantification of compounds.
Among available analytical techniques suitable for breath analysis, direct mass spectrometry
is very often the method of choice. Although it has a huge advantage of real-time
measurement that eliminates the risk of sample loss or contamination, it also has a serious
drawback—the fragmentation which can considerably hamper quantification and even
identification of detected analytes. The importance of fragmentation (and/or clusterization)
under proton-transfer reaction mass spectrometry (PTR-MS) conditions was already
discussed in details by others [2–5]. Therefore, the unambiguous identification and
quantification (based on calibration of pure reference materials in contrast to mathematical
calculations of often unexplained signals) are the significant advantages that make the gas
chromatography mass spectrometry (GC-MS) a gold standard for the analysis of complex
samples and exhaled breath. Currently, the computer comparison of the mass spectrum of an
unknown analyte against a reference mass spectral library is used to identify the target
compound. The mass spectrum is a characteristic for a given compound; however, it is not
unique and other compounds (especially isomers) may have very similar spectra. As a result,
spectral library identification of a single peak results in a list of possible compounds.
Therefore, in addition to mass spectral library match, the retention times based on
measurements of the respective pure standards were used in our study just as in [6–12].
Currently, there are several hundreds of volatile organic compounds (VOCs), which can be
measured in the exhaled air with, e.g., GC-MS [6, 7, 13–15]. They occur in breath at
concentrations in the range of parts per million (ppm) down to parts per trillion (ppt) by
volume. The composition of VOCs in breath varies widely from person to person, both
qualitatively and quantitatively.
Various studies aim to find markers for diseases such as lung cancer [6, 7, 16–18] or renal
disease [19, 20]. The breath samples are screened for compounds to appear at significantly
higher (or lower) concentrations in the breath of the selected patient group in comparison
with healthy controls. Such a correlation can be only meaningful, if the occurrence of the
potential marker as a phenotype results from certain changes in the metabolic processes
related to respective disease. In this context, analytes derived from the environment and
those linked with smoking habits have to be considered with care. Exposure via the skin,
inhalation or intake by food can result in accumulation of pollutants temporary or in a long
time-course according to their hydrophilic and lipophilic properties. Incidentally, volatile
compounds may not only be interesting as markers for diseases, but also as markers of
human presence in the context of urban search and rescue operations (USaR) [21–23].

Although numerous results of breath analyses were published so far, the influence of
inspired VOCs’ concentration on the composition of exhaled air remains unknown. Big
diversity of breath sampling techniques and, especially, no consensus regarding the data
processing leads to inconsistent and sometimes even contradictory results reported by
different researchers. Therefore, the scope of this study is to investigate the effect of
smoking habits as well as human exposure to indoor-air pollutants on the VOCs’ profile in
exhaled breath. In this respect, we demonstrate the large number of smoking-related VOCs
found in breath samples. This should help to choose a strategy of data computing, e.g., a
correction for inhaled-air and/or elimination of smoking-related VOCs from further
interpretation of breath results.
The presented results are based on the measurements of over 100 healthy volunteers and
lung cancer patients for whom the reference indoor air samples were collected in parallel
with exhaled breath. Results are obtained using GC-MS with preconcentration on multibed
sorption tubes. Moreover, VOCs found most often in headspace of urine samples collected
from 50 healthy subjects are discussed to investigate whether there are common compounds
detected in breath gas and in urine samples. The health status of the candidates is not
considered in the data interpretation. In particular, the comparison of VOCs’ profile in
respect to lung cancer detection is not the scope of this study. This paper is focused on
exogenous factors influencing the constitution of human breath, such as smoking habits and
exposure to air pollutants.
Materials and methods

Breath samples
A cohort of 115 candidates (68 non-smokers, 47 active-smokers) was recruited for this
study. Demographic data including age, sex, and additionally health and smoking status are
summarized in table 1. All individuals gave informed consent of participation. The
candidates completed a questionnaire describing their current smoking status (active
smokers, non-smokers, ex-smokers) and the time elapsed since last smoking.
All volunteers consumed food not shorter than 1 h before breath sampling. No special
dietary regimes were applied, which might be considered as a limitation of the study. The
last tobacco smoking was not shorter than 2 h before sampling. The health status of the
candidates is not considered in the data interpretation. In particular, a detailed comparison of
breath samples derived from lung cancer patients and healthy controls is beyond the scope
of this work. The proportion of healthy individuals in both groups compared (i.e. smokers
and non-smokers) is the same, being at the level of approximately 40% (see table 1 for
details). The samples were collected at different daytimes independent of the time of meals
and were processed within 6 h after sampling. The study was approved by the ethics
committee of Innsbruck Medical University.
Volunteers were asked to rest for at least 5 min before sampling—The alveolar
air samples were collected in a CO2-controlled manner into Tedlar bags (SKC Inc, 84, PA)
by means of a special device of our own construction using an IRMA-CO2-sensor (Phasein,
Sweden). Ambient air was collected in parallel (also in Tedlar bags). The device was
programmed for two different sampling modes based on the CO2 content. Digitally
controlled electronic valves switched to the sampling mode if: (a) the absolute level of CO2
in the breath exceeded 3% or (b) the relative level of CO2 in the breath was above 80% of
the maximal CO2 level in the previous exhalation. Two breath samples and respective room
air were collected in a described way from each subject. Before use, all bags were
thoroughly cleaned to remove any residual contaminants by flushing with nitrogen 6.0

(purity of 99.9999%), heating at 85 °C (while filled with N2) for more than 8 h and
subsequent secondary flushing.
Sample preparation—Tedlar®bags filled with breath samples were thermostated in an

incubator at 40 °C (to avoid condensation) and connected by means of inert transfer lines
(made up of Teflon) to a multibed sorption tube. The excessive adsorption of water in
sorption tubes was avoided by the dilution of sample flow (20 ml min−1) with additional
flow (40 ml min−1) of dry nitrogen 6.0 (additionally purified in a trap filled with Carboxen
1000), while all transfer lines were held at an elevated temperature of 40 °C. The adsorbed
volume of breath sample was 500 ml with a total flow of 60 ml min−1 through the multibed
sorption tube, governed by means of a mass flow controller (RED-Y, Burde Co. GmbH,
Austria). For generation of sample flow, a membrane pump (Vacuubrand, Wertheim,
Germany) was placed at the end of sampling system.
Thermal desorption—The sampled analytes were released from sorbents by thermal

desorption in a TDS3 unit equipped with a TDSA2 auto sampler (both from Gerstel,
Mülheim an der Ruhr, Germany). The initial temperature was 30 °C and was increased to
300 °C with a heating rate of 100 °C min−1 (held for 10 min). The flow rate of a carrier gas
(splitless mode) through the sorption trap during desorption was 90 ml min−1, while the
CIS-4 injector equipped with a glass liner (filled with Carbotrap B) was held in the split
mode at the temperature of −90 °C for cryofocusing of the desorbed analytes (liquid
nitrogen). For subsequent sample injection into the capillary column, the GC injector was
heated with a rate of 12 °C s−1 up to 320 °C while operating in the splitless mode.
GC-MS analyses—The TD-GC-MS analyses were performed on a 6890N gas

chromatograph equipped with a mass selective detector 5973N (both from Agilent
Technologies, Waldbronn, Germany) with sample injection by means of thermal desorption
(described in previous sections). The MS analyses were performed in a full scan mode, with
a scan range of 20–200 amu. Ionization of the separated compounds was performed by
electron impact ionization at 70 eV. The acquisition of the chromatographic data was
performed by means of the Agilent Chemstation Software (GC-MS data analysis from
Agilent, Waldbronn, Germany) and the mass spectrum library 2.0 NIST 2008 (Gatesburg,
USA) was applied for preliminary identification. The PoraBond Q capillary column 25 m ×
0.32 mm × 5 μm (Varian, Palo Alto, CA, USA) was used for chromatographic separation.
The oven temperature program was as follows: initial 50 °C held for 5 min, and then ramped
5 °C min−1 up to 140 °C held for 5 min, again ramped 5 °C min−1 to 280 °C and held for 4
min. The constant flow rate of helium as a carrier gas was 1.5 ml min−1.
Urine samples
The urine collection was approved by the Ethics Commission of Innsbruck Medical
University. Volunteers’ morning urine (after overnight fasting) was collected into 10 ml
plastic urine monovettes (Sarstedt, Germany) immediately after urinating. Prior to the use,
the monovettes were thoroughly rinsed with high-purity air at 60 °C for 4 h to remove
contaminants, which could distort the sample integrity. Additional effort was made to
minimize the storage time of the urine samples in the monovettes to 3 h. After collection,
samples were transferred into 10 ml glass vials (9 ml of urine per vial) and frozen at −80 °C.
Creatinine level in urine samples was measured to normalize the VOCs concentrations. For
this purpose, 0.1 ml of urine was mixed with 1 ml of elution buffer containing 2 g l−1 EDTA
to dissolve urinary sediments. For determination of creatinine in urine samples, high-
performance liquid chromatography (HPLC; ProStar Pumpe Model 210; Varian Palo Alto,
CA and UV detector Jasco UV 975; Jasco Germany) on reversed phase (C18, LiChroCart,

Merck) with Sörensen phosphate buffer (e.g., 0.015 M, pH = 6.4) as eluent (flow rate = 1.0
ml min−1) was applied. Creatinine concentrations were measured by the detection of its UV-
absorption at 235 nm wavelength. The creatinine concentration ranged from 0.74 to 44.86
mmol l−1 (average 15.38 mmol l−1).
Sample preparation—20 ml amber glass headspace vials (Gerstel, Germany) closed with
septa (1.3 mm butyl/PTFE, Macherey-Nagel, Germany) were evacuated for 3 min by a
membrane pump (Vacuubrand GmbH + Co KG, Wertheim, Germany). Next, urine sample
of 3 ml was added into every vial using a glass syringe. For stabilization of the samples and
increasing the detectability of selected substances, urine samples were buffered both with
acidic and basic buffers according to their isoelectric point of the compounds. 1 ml of KCL–
HCL (PH = 1) or 1 ml of KCL–NaOH (PH = 13) buffer solution was added to the 3 ml urine
into the autosampler vials. Pressure in sample vials was balanced to atmospheric pressure by
adding of pure nitrogen (99.9999%). Vials were incubated for 45 min at 37 °C for extraction
using the SPME fiber (75 μm carboxen/polydimethylsiloxane, Supelco, Canada) in the
autosampler (multi-purpose sampler MPS2 XL, Gerstel, Germany) [24].
GC-MS analyses—The GC-MS analysis was carried out using 7890 GC/5975C MSD
(Agilent Technologies, Waldbronn, Germany). The injector temperature was set at 290 °C.
The constant flow rate of helium as a carrier gas was 1.7 ml min−1. Injection time was 1 min
at the splitless mode, and then, a split with 1:50 ratio was used. The PoraBond Q capillary
column 25 m × 0.32 mm × 5 μm (Varian, Palo Alto, CA, USA) was used with the following
temperature program of the GC oven: initial 90 °C held for 7 min and then ramped 10 °C
min−1 up to 140 °C held 7 min, again ramped 15 °C min−1 to 260 °C and held for 12 min.
Conditions of MS detection were the same as for TD-GC-MS analyses described above.
Reagents and standards

All gaseous and liquid reference materials listed in table 2 were purchased from Sigma-
Aldrich (Steinheim, Germany), ChemSampCo (LLC, Trenton, NJ, USA), Acros Organics
(Geel, Belgium), Baker (Mallinckrodt Baker BV, Deventer, Netherlands) and Merck (Merck
KGaA, Darmstadt, Germany).
For determination of the retention time of compounds detected in room air and breath
samples, preparation of gaseous standards was performed by evaporation of liquid
substances in glass bulbs. Each bulb (Supelco, Bellefonte, PA, USA) was cleaned with
methanol (Sigma-Aldrich, Steinheim, Germany), dried at 85 °C for at least 20 h, purged
with clean nitrogen for at least 20 min and subsequently evacuated using a vacuum pump
(Vacuubrand, Wertheim, Germany) for 30 min. Liquid standards (1–3 μl according to the
desired concentration) were injected through a septum, using a GC syringe. After the
complete evaporation of standards, the glass bulb was filled with nitrogen of purity 6.0 in
order to equalize the pressure (to the ambient pressure). Then, the appropriate volume (μl) of
vapor mixture was transferred using a gas tight syringe (Hamilton, Bonaduz, Switzerland)
into Tedlar® bags (SKC 232 Series, 84, PA, USA, SKC 232 Series) previously filled with
1.5 l of nitrogen 6.0 additionally purified on carbon molecular sieves (Carboxen 1000).
Data evaluation
Integration of chromatograms was performed by means of MS Data Analysis software from
Agilent Chemstation (Agilent Technologies, Waldbronn, Germany) and a mass spectra
library NIST 2008 (Gatesburg, USA) was used for peak identification. Standard functions

provided by MATLAB statistic toolbox (The Mathworks, Natick, MA) were used to
compare groups.
The Kruskal–Wallis test was applied as a non-parametric test of differences. This test was
selected because it does not require the groups to be normally distributed and is more stable
to outliers. To investigate the relation of breath-VOC profiles to the smoking, a simple
classifier was calculated for each substance using linear regression. Practically, this means a
value of a peak area selected as threshold below which samples are classified to the first
group (non-smokers), all above to the second (smokers). A classifier was constructed to
reach the maximum likelihood of the classification. A typical benchmark for such a
classification are sensitivity (in our case: identified smoker/total number of smoker) and
specificity (in our case: identified non+ex-smoker/total number of non+ex-smoker).
Results
Among 748 compounds found (at least once) in expired air samples derived from 115
subjects in this study, 266 VOCs were found in more than 10% of all cases, regardless of
smoking status. Among these 266 VOCs, altogether 162 compounds were unambiguously
identified by spectral library match and additional confirmation of retention time (based on
reference materials).
Analytes detected in breath and room air, as well as in the headspace of urine samples are
given in table 2 (arranged according to descending appearance in breath samples for non-
smokers). The here-proposed comparison of breath and urine data may help to confirm that
VOCs found in both of these groups are blood-borne.
The obtained results show that VOCs with high appearance in expired air were also often
found in indoor air samples. Apart from isoprene, several hydrocarbons were found in urine,
but considering their low-concentration levels and generally low solubility of hydrocarbons
in aqueous solutions, it might be that a considerable loss of these compounds during urine
sampling and preparation took place. On the other hand, monovettes used for urine sampling
and storage may be an artificial sources of hydrocarbons resulting in the high occurrence of
these substances in the measured samples.
As many as 86 substances detected in exhaled breath were found to be significantly related

(p < 0.05 of the Kruskal–Wallis test) to smoking habits (table 3). For a better clarification,
the results of breath, indoor air and urine analyses are ordered in regard to chemical class of
analytes. Mean peak areas corresponding to the level of certain substances in expired and
inspired air are plotted for the most prominent groups related to smoking habit, such as
hydrocarbons, aromatic compounds and volatile nitrogen-containing compounds (VNCs).
Part of them, especially furans, ketones, VNCs and some aromatic hydrocarbons could also
be detected in urine mostly with higher peak areas for smokers than for non-smokers.
Importantly, in several cases (e.g. benzene, toluene), the same compounds were detected in
exhaled air of both non- and active-smokers’ groups, while no significant difference
between indoor air and breath level for non-smokers could be found.
Many compounds summarized in table 3 show a specificity for smoking close to 1 and lower
sensitivity in breath as well as in urine. This means that the group classified as smokers
consists practically entirely of real smokers; however, the group classified as non+ex-
smokers can contain a considerable part of smokers. As an example, using exhaled toluene
levels, the smoking classified group contains 7% ( = 1 – specificity) of non-smokers,
whereas the group classified as non+ex-smokers contains 49% ( = 1 – sensitivity) of
smokers (table 3). A possible explanation for this could be that different subgroups exist

within the smokers group depending on the brand, thus the different ingredients, of
cigarettes. Another possible factor could be the time elapsed after smoking, which
influences the measured value of smoking-related compounds.
Ketones
Acetone appears in everyone’s breath and urine samples, being the most abundant VOC
among all detected. In addition, 2-butanone and 2-pentanone could be detected in breath
with high frequencies of 94% and 88%, respectively (non+ex smokers group), and they were
present in all the examined urine samples, but also often in inspired air. According to our
results, significantly higher levels of both 2-butanone and 2-pentanone were observed for
exhaled breath as compared to indoor air (p <10−3 for both compounds in non-smokers).
The obtained results are in accordance to already published data suggesting the degradation
of fatty acids as a potential endogenous source of both 2-butanone and 2-pentanone [25].
Intriguingly, the same authors report lower exhaled levels of 2-butanone in breath than its
inhaled air in the case of few individuals involved in their study [25]. Another discrepancy is
that 2-butanone was found by Buszewski et al [15] more often in the exhaled air of smokers
than non-smokers pointing its putative relation to smoking habit. This cannot be
unambiguously confirmed by us, since no statistical significance was found for the
difference between 2-butanone levels for active smokers and non-smoking controls (p = 0.2,
Kruskal–Wallis test), although slightly higher peak areas of this substance were indeed
detected for smokers. Levels of 2-pentanone remain for both smoker and non-smoker groups
similar as for most of other ketones detected.
A common constituent in urine is 4-heptanone that is supposed to originate from β-oxidation

of 2-ethylhexanoic acid [26], and accordingly, it was found in 100% of urine but also in
30% of breath samples. Among all ketones, the significant difference between active
smokers and non+ex-smokers was found only for 3-hexanone (found exclusively in
smokers) and 3-pentene-2-one (detected mostly in smokers); however, their occurrence in
the breath of smoking subjects was only 17% (for both analytes). Additionally, these two
compounds could be detected in urine with a high occurrence for both smoker and non+ex-
smoker groups with a higher mean value for smokers (table 3).
Aldehydes
Among aldehydes, acetaldehyde was found at the highest levels in almost every breath,
urine and room-air sample, while the second in respect to abundance and occurrence was
benzaldehyde. Concerning relation to smoking habit, diverse volatile aldehydes, such as
formaldehyde, acetaldehyde, propanal, acrolein, butanal and crotonaldehyde, are the
constituents of cigarette smoke [27] and as such can attain the body by smoking.
Correspondingly, we found higher levels of acetaldehyde, propanal, acrolein and
crotonaldehyde (2-butenal) in exhaled breath of smokers. Butanal and formaldehyde show
even lower levels for smokers than for non-smokers which can be explained with the
occasionally higher amounts of these compounds in the respective inspired air. Importantly,
the breath level for vast majority of detected aldehydes was significantly lower than in
respective indoor air and the correlation between these inhaled and exhaled air samples was
found for few aldehydes.
Alcohols
Apart from 1-propanol and 2-propanol, which are commonly used solvents in lab
environment and constituents of disinfection agents ant paints [28], methanol and ethanol
have shown a great occurrence in breath samples. Different studies have been investigated
for monitoring of methanol and ethanol concentration in exhaled air [29–31]. Surprisingly,
we found the same inspiratory and expiratory levels for ethanol and a more than 3 times

higher value of mean peak area of methanol in exhaled breath compared to indoor air. The
difference in the concentrations of methanol and ethanol between smokers and non-smokers
is not significant (p = 0.71 for methanol and p = 0.91 for ethanol). The mean peak area of 1-
propanol was not significantly different for smokers and non-smokers (p = 0.28), but as a
constituent of disinfectants this compound is present at a higher level in indoor air
(especially in hospital environment) than in exhaled air.
Acids and esters

Substantially higher occurrences of acetic acid and propionic acid in breath samples (51%
and 26%, respectively, for non-smokers) than in indoor-air samples (less than 3% for both)
might indicate the endogenous origin of these compounds. On the other hand, both acids
show significantly higher breath levels for active-smokers.
Although esters, such as methyl acetate and ethyl acetate, are the ingredients of cigarette,
their measured level in exhaled breath of active smokers was not significantly higher than
those of non-smokers (p = 0.21 and p = 0.96, respectively). Among these two analytes,
methyl acetate was found in nearly all breath samples measured but in only 40% of indoor-
air samples for non-smokers and 26% for active smokers; see table 2 for details).
Consequently, its level in expired air was significantly higher than in inspired air for both
groups of subjects. Incidentally, methyl acetate is the compound which increases in
concentration during effort [32]. Its appearance in exhaled breath is in agreement with
previously published data showing the release of methyl acetate from human bronchial
epithelial cells [9].
Furans
It is very intriguing that some of breath-VOCs related to smoking habit (table 3) are also
very often found in the headspace of urine samples. This predominantly concerns furans that
were observed in almost every urine sample, while only 13 among 50 of urine donors were
smokers. Generally, apart from 3-methylfuran and 2-ethyl-5-methylfuran, all compounds of
this class were found at nearly the same level in exhaled breath and indoor-air samples for
non-smokers (figure 1) with no indication of their endogenous origin. Importantly,
practically all furans were found at over fivefold higher level in the breath of smokers
compared to non-smokers. Among them only furfural was detected at lower level in breath
of smokers, but the exhaled amount of this compound seems to be strongly dependent on
inspired level, regardless of smoking status (see table 2 for details). For most compounds of
this class, comprised of furan, 2-methylfuran, 3-methylfuran, 2,4-dimethylfuran, 2,5-
dimethylfuran, 2-ethyl-5-methylfuran and 2,3,5-trimethylfuran, the significant differences
between the smoker and the non-smoker groups were found for both sort of samples
investigated, i.e. breath-gas and urine headspace, clearly demonstrating a relation to the
smoking habit.
Aromatics
Similarly to furans, most of aromatic hydrocarbons were observed in this study at a
significantly higher level in smokers compared to non-smokers (except 1-butenylbenzene
found in only two samples of active-smokers). Importantly, apart from toluene, all measured
aromatics show lower levels in exhaled breath than indoor air for non-smokers, confirming
that the intake of these substances is mostly related to smoking habit. Supporting this
assumption, benzene, toluene and styrene were detected at significant higher mean levels in
the smokers’ urine samples compared to non+ex-smokers (table 3).

Saturated hydrocarbons
Propane, n-butane and n-pentane were found in the breath with high occurrence of 87%,
99% and 90%, respectively (table 2). The first two are considered as the metabolic products
of bacteria and from protein oxidation [33]; however, observed in this work, the expired
level of n-butane was found to be smaller than inspired (in the groups of non-smokers).
Among remaining straight-chained saturated hydrocarbons (ordered in diminishing
occurrence), n-hexane was found in 100%, n-decane in 99%, n-undecane in 90%, n-octane
in 85%, n-nonane in 81% and n-heptane in 65% of non-smokers. The later one should be
considered as exogenous contaminant, since its occurrence in breath was limited to the cases
when it was also found in corresponding inspired air. n-decane was found at nearly identical
levels in expired and inspired air with no statistical difference (p = 0.40 and p = 0.66 for
non-smokers and active smokers, respectively). Although n-decane and n-octane have been
reported as smoking-related compounds by Buszewski et al [15], no straight-chained
saturated hydrocarbons were found to be significantly related to smoking habit in our study
(table 3). In turn, for several methylated (and one cyclic) saturated hydrocarbons, the
significant difference between smoking and non-smoking individuals was observed.
The importance of careful consideration of smoking habit for application of breath analysis
in the medical diagnosis can be exemplified with 2-methylpentane. This compound was
indicated as a smoking-related compound in [15] with four times higher concentrations
reported for smokers’ breath. Interestingly, the same authors suggest this compound, and its
isomer 3-methylpentane, to be cancer related, detecting them both at higher levels in expired
air of lung cancer patients compared to healthy controls [6]. Considering their other findings
and the fact that lung cancer patients have richer history of smoking than healthy subjects,
the link of 2-methylpentane to lung cancer might result from a hidden correlation.
Nevertheless, no significant difference between breath level of smokers and non-smokers
was found for 2-methylpentane in our experiments, whereby its distributions in both groups
compared were almost equal (87% and 83%, respectively, p = 0.11).
Unsaturated hydrocarbons
The unsaturated hydrocarbons detected in the cohort of tested subjects were generally
classified in three groups (except aromatics), i.e. alkenes, dienes and alkynes, while the most
abundant unsaturated hydrocarbon detected in practically everyone’s exhaled air (100%
occurrence for both smoker and non-smoker) is isoprene.
In the group of alkenes, propene and 3-octene were often detected in breath samples;
however, their abundance was found to be similar to that in indoor air. A big number of
other branched but also linear alkenes could be detected at a higher expired level for
smokers than non-smokers, indicating an exogenous, clearly smoking-related nature of these
compounds (figure 3). The strong dependence on smoking habits is particularly explicable
for the group of dienes, which, apart from few isomers of pentadiene and hexadiene, were
almost never found in the breath of non-smokers (table 3). Hence, an impressive separation
of the smokers from non- and ex-smokers was achieved according to the measured expired
alkenes and especially dienes (figure 4). Additionally, three alkynes were found to be
significantly related to smoking behavior: propyne, 2-butyne, 1-buten-3-yne (p <10−4, p <
10−6, p < 0.001, respectively) while only propyne was detected in non-smokers (3% of
tested population).
Sulfur compounds
Among volatile sulfur compounds, dimethylsulfide (DMS), methanthiol, methyl propyl
sulfide and allyl methyl sulfide could be detected most often in human breath. The first two
are common constituents also in urine.

The mean peak area of methanethiol for expiratory air was found at nearly the same level as
for inspiratory air, while dimethylsulfide, methyl propyl sulfide, allyl methyl sulfide, 3-
methylthiophene and 1-(methylthio)-1-propene show elevated mean exhaled breath values.
Furthermore, allyl methyl sulfide and both isomers of 1-(methylthio)-1-propene could be
detected solely in breath and not in indoor air, excluding the exposure to air pollutants from
their potential sources in human’s breath. Apparently, these compounds might be
metabolized in the body in consequence of consumption of specific vegetables, such as
onion and garlic [34]. The only volatile sulfur compound for which a significantly higher
breath level was found for active smokers is ethyl methyl sulfide (p <0.001) but the
occurrence of this analytes was low even in the groups of smokers (17% of population).
Nitrogen-containing compounds
Among the nitrogen-containing compounds acetonitrile, N,N-dimethylformamide and N,N-
diethylformamide were often in the breath samples. Acetonitrile could be detected also in
approximately one-third of the urine samples. Numerous studies support the smoking-related
origin of acetonitrile. It was detected both in the smoke of a lit cigarette [35] and in the
breath of smokers [6, 15] as well as in the headspace of urine of smoking persons [36, 37].
Correspondingly, we also detected a significantly higher value of mean peak area in breath
and in urine headspace for a smoker than that for a non-smoker (p <10−3 for breath and
urine). Furthermore, a significantly higher level in smokers’ breath was also observed for 2-
cyano-1-propene and N-methylpyrrole, while lower for (dimethylamino)-acetonitrile and 4-
propanenitrile (figure 5). Nevertheless, the mean breath level of 4-propanenitrile was not
significantly different than corresponding indoor air and simultaneously both were
correlated. Hence, although p < 0.05 was found (Kruskal–Wallis test) this analyte should not
be considered as a smoking-related VOC. In turn, N,N-dimethylformamide and N,N-
diethylformamide are common organic solvents and known artifacts released from Tedlar
bags [7, 38]. Thus, the existence of mentioned amides in exhaled breath is rather doubtful
and detected levels are most probably related to background contaminants.
Discussion
Exhaled breath can be influenced by environmental exposures based on direct inhalation,

dermal exposure or consumed food. A part of inhaled substances will be retained in the
upper airways, while another part enters the lung for further mass transfer, distribution and
metabolism. The water solubility and partial pressure are probably the most important
properties affecting the mass transfer of organic compounds between aqueous phase and gas
phase; thus, this determines the partition between blood stream and alveolar capillary
membrane and so the transfer rate of VOCs from blood to alveolar breath. In the case of low
solubility in alveolar wall and high solubility in blood, the gas transfer is diffusion limited.
This means that the transfer across the blood–gas barrier is rapid and dependent only on the
diffusion properties of the alveolar wall. When the solubility in alveolar wall and blood is
very similar (or the same), transfer is perfusion limited. In this case, the partial pressure of
an analyte in the blood components (such as erythrocytes) rises due to chemical bonding;
thus, the transport efficiency depends entirely on the blood flow (supply in fresh
erythrocytes). Besides, also a gradient of partial pressure between an alveoli and erythrocyte
influences the transfer (the smaller gradient, the smaller blood–gas exchange). Apart of that
water-soluble compounds eliminated from blood stream are excreted from the body mainly
via urinary tract.
Endogenous compounds
Acetone is the most abundant substance in the exhaled air and is produced via spontaneous
decarboxylation of acetoacetate deriving from either lipolysis or amino acid degradation

[39]. Acetone is a well-studied substance [2] and was suggested as a marker for uncontrolled
diabetes mellitus exhibiting an enhanced concentration in the case of the disease [40].
Besides, it has been linked to other diseases, such as heart failure or liver illnesses [41–43].
The second most thoroughly investigated breath-VOC is isoprene which is also found in
everyone’s breath at high concentrations, estimated by Gelmont et al at 2–4 mg/day,
corresponding to 30–70% of all hydrocarbons [44]. Although considerable environmental
sources of isoprene are known, mainly petrochemical industry (manufacturing of synthetic
rubbers) and natural production by plants, it is commonly considered that the main source of
isoprene is an endogenous synthesis probably from mevalonic acid, a precursor in
cholesterol biosynthesis [45]. Investigations on adult populations show age and gender
dependence but no relation to the cholesterol level was found [46]. Further studies
demonstrated that the breath isoprene level rapidly increases during moderate workload [32,
47–49] suggesting that muscles may release substantial amounts of this analyte [50],
particularly during the physical activity. Moreover, a study on patients with chronic liver
disease has shown elevated isoprene concentrations in their exhaled breath compared to the
breath of healthy volunteers [43]. A significantly lower level of isoprene was found in
exhaled air of patients with heart failure [51] and lung cancer [7, 18]. Recent research with
patients suffering from muscle dystrophy demonstrates that muscle tissues can be expected
to act as extrahepatic sites responsible for substantial production of isoprene [50]. These
findings exemplify the complexity of breath analysis and show that the role of isoprene in
the human body is not yet understood [52]. It should also be mentioned that the partition
constant of isoprene between blood and alveolar air is not exactly identical in different
volunteers [53,54]. Nevertheless, results of the mentioned studies suggest the importance of
this compound also for future diagnostic purposes.
As mentioned, 2-pentanone is expected to be produced via degradation of fatty acids [25],

which was confirmed with breath analysis of fasting individuals [55] for which positive
alveolar gradients of 2-pentanone and 2-butanone were reported. Moreover, 2-pentanone
was found to be released from human bronchial epithelial cells and human fibroblasts (both
are non-transformed lung cells) as well as from A549 lung cancer cells [9]. On the other
hand, 2-butanone was significantly taken up by CALU-1 lung cancer cells [10], while its
release was not observed from any of the investigated lung cell lines. Apparently, 2-
butanone was either catabolized by CALU-1 cells or, as an important intermediate product,
used in further metabolic cycles. The detail biochemical pathways for both ketones in lung
cells remain, however, largely unknown.
Another endogenous compound is acetaldehyde, which was detected in almost every breath
and urine sample. The major endogenous source of this substance is the oxidation of ethanol
via the enzyme alcohol dehydrogenase [56]. Other aldehydes, such as acrolein and
methacrolein are considered as the end products of lipid peroxidation [57]. Similarly, breath
alcohols, such as methanol and ethanol, are the well-known metabolic products arising
partly through fermentation in the gut [58]. Endogenous methanol is also generated through
the methyltransferase enzymatic system [59]. Acetic acid, and also 2,3-butanedione, 1-
butanol, 2-propanol, acetaldehyde and ethanol, can be formed through the glycolytic and
non-glycolytic fermentations of carbohydrates (oxidation of acetaldehyde by the enzyme
aldehyde dehydrogenase), lactate converting fermentations but also the fermentations of
amino acids (e.g. alanine, glycine and especially glutamate) [56, 60]. The production of
propionic acid occurs in the gut and is influenced by diet and nature of bacteria populations
residing there [61]. Esters can also be generated endogenously in processes related to
enzymatic reactions of hydroxyl compounds (e.g. alcohols) and short- and intermediate-
chain free fatty acids [62], which are created in high concentrations via lipolysis of
triglycerides [63].

Recent studies have shown an elevated amount of n-pentane in exhaled air of persons with
breast cancer [16], but also a substantially higher level of n-hexane for lung cancer patients
[6]. One of the endogenous origin of pentane is peroxidation of fatty acids [64, 65] and,
therefore, it serves as a good marker of the so-called oxidative stress [33]. Some saturated
hydrocarbons have been linked to lung cancer, e.g., the elevated level of n-decane in exhaled
breath of cancer patients (compared to healthy control) was reported by Poli et al [66]. n-
decane was also detected in cancer cell cultures and as such was considered to be the
characteristic marker for apoptosis and necrosis stages [67]. Methylated hydrocarbons are
concerned also as products of lipid peroxidation and supposed to be markers of lung cancer
and oxidative stress [68]; however, the origin of their formation have not yet been
completely revealed. Particularly interesting is the case of 2-methylpentane, which was
found to be released by NCIH2087 lung cancer cells (causing non-small cell lung cancer:
Adenocarcinoma) [12] and not by healthy (non-transformed) lung cells: human bronchial
epithelial primary cells and human fibroblasts [9]. This important observation explicates
findings of other researchers reporting a significantly higher level of 2-methylpentane in the
breath of patients suffering from non-small cell lung cancer [66].
Recently performed in vitro experiments demonstrate that diverse volatile sulfur-containing

compounds (VSCs), inter alia methanethiol, dimethylsulfide, dimethyldisulfide or
dimethyltrisulfide, are produced by pathogenic bacteria colonizing upper and lower airways
and causing lung infection, such as pneumonia [8]. VSCs can be produced endogenously
through the metabolism of the sulfur-containing amino acids (methionine and cysteine) in
the transamination pathway [69]. According to Tangermann, methanethiol is produced via
demethiolation of methionine catalyzed by the enzyme L-methionine γ-lyase and from
methylation of hydrogen sulfide (H2S) (product of cysteine metabolism) by the enzyme S-
methyltransferase [70]. However, the importance of hydrogen disulfide methylation was
questioned by Levitt’s group [71, 72]. There is an evidence that transamination is the
principal pathway of methionine catabolism in bacteria, yielding the intermediate product 4-
methylthio-2-ketobutyrate which may be directly reduced to methanethiol or may undergo
decarboxylation to methional prior final reduction [73]. Recently, Troccaz et al suggest the
generation of methanethiol from L-cystathionine via recombinant cystathionine b-lyase in
Staphyloccoci heamolyticus [74]. Thiol S-methyltransferase also forms dimethylsulfide via

the methylation of methyl mercaptane [70]. These processes can be considered as a
detoxification mechanism, removing toxic sulfur species (H2S and methanethiol) from
tissues. Dimethylsulfide was also found to be the main cause of extra-oral halitosis [70].
Influence of exogenous factors

Environmental pollutants
Aromatics play a key role as environmental contaminants in both indoor air and outdoor air.
Over the last 20 years, numerous studies were focused on the analysis of benzene, toluene,
ethylbenzene and xylene (BTEX)—exposure by measurement of blood, urine and exhaled
air [75–77]. These compounds could be detected in almost all breath and urine samples.
Benzene is still counted to be a component of petrochemical industry products including
gasoline, so inhalation is the most common exposure route. However, it also rapidly
penetrates the skin and can contaminate water and food causing additional dermal and
ingestion exposure [78,79]. Toluene is used as a solvent in the paint industry what
considerably increase the risk of exposure on this substance in the certain group of
employees [28]. o-xylene and p-xylene are also environmental pollutants that could be
measured in the exhaled air and in urine. However, our results in urine are either doubtful,
because these compounds are released also by the SPME-fiber.

Very important for correct interpretation of breath analysis is careful consideration of

aldehydes emission from floor materials [80], wood furniture and plasticizers [81], which
results in the high background level of indoor air. Consequently, diverse aldehydes are
detectable in inspired air at substantially higher levels than in exhaled breath for non-
smokers. Benzaldehyde found with the second highest abundance among the aldehydes
might derive from exogenous intake as it is released to the environment in emissions from
combustion processes, such as gasoline and diesel engines, incinerators and wood burning to
the environment [82], which is revealed in the higher inspiratory than the expiratory level.
Other aldehydes detected often in exhaled air, such as acrolein and methacrolein, can also be
found in the environment as plasticizers and aggregate in the water supply of some industrial
plants. Besides this, disposal in the environment occurs when organic matters like plants and
fuels, such as gasoline and oil, are burned. Aldehydes can be generated in the oxidative
degradation process of e.g. constituents of linoleum such as oleic acid and linoleic acids
both saturated and unsaturated [83, 84]. Supporting this, all aldehydes detected in our study
apart from 2-methyl-2-butenal and 3-methyl-2-butenal were at a higher level in indoor air
than in exhaled breath pointing out the possibly exogenous origin. A very prominent
example of dependence of breath-aldehydes level on the amount in ambient air is propanal,
detected in almost 100% of all samples measured in this study (p <10−3). This observation is
in agreement with other works, where propanal was found to be emitted from the
combustion of gasoline, diesel fuel and wood [85]. Similarly, alcohols, such as isomers of
propanol, are commonly occurring compounds in the indoor environment as, e.g.,
disinfectants or solvents [86]; hence, their inspired level was found to be higher from
expired.
Finally, exhaled volatile sulfur compounds may be related to environmental exposure of

both natural sources (soils, marshes) and pollutants. It is known that several industrial
processes produce carbon disulfide as a by-product, including coal blast furnaces and oil
refining.
Food and beverages

A large number of VOCs of diverse chemical classes are present as flavors in food and
beverages substantially contributing to metabolism within humans. Alcohols, such as

ethanol, are commonly known food ingredients. Also ketones are omnipresent in beverages
(beer, wine, rum, whisky, coffee, tea) and in numerous types of food, particularly in fruit,
vegetables, cheese, milk, meat and bread [87–89]. Aldehydes might be used directly as a
flavoring agent, such as benzaldehyde particularly for artificial cherry or almond flavors but
also several other foods, like sausages, wines [90, 91]. Numerous VSCs present in breath
gas are the natural ingredients of vegetables such as methyl propyl sulfide and especially
allyl methyl sulfide constituting leek and garlic oils. In turn, methanethiol, dimethylsulfide
and dimethyldisulfide are present in cheese, fish, meat, baked goods and beverages, such as
coffee, wine, beer, milk [87]. Besides, furan derivates have long been known to occur in
heat-treated foods, like in biscuits, bread crust or roasted coffee beans, contributing to their
sensory properties [92]. In this respect, high occurrence of furans in urine headspace
samples may not necessary reflect the smoking habit but also the consumption of beverages
and foodstuff.
The limitations resulting from diet or exposure to environmental pollutants are the common
problems accompanying breath analysis in general and are inevitable in the clinical study,
regardless of its purpose and analytical method applied. Thereby, the elevated levels of
aldehydes might reflect exposure to indoor-air artifacts instead of lung cancer, while high
concentrations of breath-VSCs might be related to specific diet rather than bacterial lung
infection or liver malfunction.

Smoking-related compounds
According to here-presented results, diverse unsaturated hydrocarbons are related to
smoking habit, comprising 26 alkenes, 3 alkynes and 29 dienes (table 3). The values of
specificity determined for single compounds being above 90% (with exemption of six
substances with values >79%) enable successful classification of smoking individuals.
Importantly, a cohort of 30 compounds (comprising 19 dienes) were never found in the
exhaled air of non-smokers (specificity = 1) excluding all non-smokers from the classified
smoker group.
While many of the unsaturated hydrocarbons are constituents of cigarette smoke (created
mostly during combustion of tobacco), other can originate from oxidation of phospholipids
in membrane [93] caused by reactive chemicals in the smoke of a cigarette.
Apart from unsaturated hydrocarbons, aromatic compounds also exhibit relation to smoking
habit. The most important aromatics occurring with the highest peak area values in smoker’s
breath are BTEX. Because of the toxicity and carcinogenicity of these compounds, their
analysis is still a topic [94, 95]. Since aforementioned aromatic hydrocarbons are also
present in the smoke of a cigarette, passive smokers are also exposed to these compounds
[15]. BTEX were also found in urine headspace of smokers, which can testify that
substances released from the tar covering the lungs enter the bloodstream and are (in small
part) further removed from the organism via urinary tract. Although saturated hydrocarbons
such as n-decane or 2-methylpentane were reported to be smoking-related breath VOCs by
Buszewski et al [15], we did not find the statistically significant difference between their
breath levels in smokers and non-smokers.
Several furans and VNCs were found at elevated levels in exhaled breath and urine samples,
what is in agreement with the works of other researchers supporting the smoking-related
origin of these VOCs. In particular, acetonitrile was detected in the smoke of a lit cigarette
[35] and in the breath of smokers [6, 15] as well as in the headspace of urine of smokers [36,
37].
Conclusion
In this paper the patterns of VOCs detected in exhaled breath and corresponding inhaled air
of 115 persons are presented. The GC-MS analyses of expired air are supported with results
of urine samples collected from 50 persons. Our database of retention times (comprising 230
compounds) was used to complement the preliminary VOCs identification based on MS
spectra match. The influence of smoking habit on exhaled breath composition was discussed
in detail. Thereby, 86 organic compounds were significantly related to smoking, with the
largest group being unsaturated hydrocarbons (29 dienes, 26 alkenes and 3 alkynes).
Altogether, the results presented here demonstrate that the composition of exhaled breath is
considerably influenced by exogenous factors like smoking, exposure on indoor-air
contaminations and diet. Therefore, with respect to diagnostic purposes of breath analysis,
compounds such as hydrocarbons and particularly aldehydes have to be considered with
great care since their elevated exhaled level might reveal the relation to smoking,
respectively, exposure to air pollutants, rather than lung cancer. Similarly, the presence of
certain VSCs and furans could result from specific diet instead of bacterial lung infection or
liver malfunction. Hence, on the way of searching for breath markers of certain disease, it is
absolutely mandatory to carefully investigate the potential biological origin of analytes on
scope. For this purpose, determination of selected VOCs in diverse body fluids, human
specimens, such as lung tissues or isolated cell lines and bacteria cultures, will surely lead to
better understanding of information gained from breath analysis.

Acknowledgments
The research leading to these results has received funding from the European Commission (Project BAMOD,
project number LSHC-CT-2005-019031) and from the Austrian Agency for International Cooperation in Education
and Research (OeAD) under grant agreement SPA/02-87/FEM_TRACE. We thank Elisabeth Niederstetter, Pascalle
Maier, Tabea Halmschlager, Hannah-Sophia Feuerstein, Ann-Cathrine Sassmann, Julia Lovasz, Lilli-Ruth Fidler,
Therese Sperlich for their work in the project FEM_TRACE. Veronika Ruzsanyi gratefully acknowledges a Lise-
Meitner fellowship from the Austrian Science Fund (FWF, project number: M1213). We greatly appreciate the
generous support of the government of Vorarlberg and its governor (Landeshauptmann) Dr Herbert Sausgruber.
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Figure 1. Mean peak areas of furans in regard to smoking habit and occurrence in exhaled
breath and indoor air.
Black diagonal line: 1:1 level between expired and inspired airs; blue line: twofold increase
in expired air; red line: fivefold increase in expired air. Black crosses: mean peak area for
active smokers (n = 47); green crosses: mean peak area for non+ex smokers (n = 68); for
numbers refer to table 3 where more detail data concerning plotted compounds are given.

Figure 2. Mean peak areas of aromatic compounds in regard to smoking habit and occurrence in
exhaled breath and indoor air.

Figure 3. Mean peak areas of alkenes in regard to smoking habit and occurrence in exhaled

Figure 4. Mean peak areas of dienes in regard to smoking habit and occurrence in exhaled

Figure 5. Mean peak areas of nitrogen-containing VOCs in regard to smoking habit and
occurrence in exhaled breath and indoor air.
active smokers (n = 47), green crosses: mean peak area for non+ex smokers (n = 68); for

Europe PMC Funders Author Manuscripts Europe PMC Funders Author Manuscripts
Table 1
Demographic data of the volunteers including age, sex, health, smoking and disease status.
LC denotes lung cancer, ENT denotes ears–nose–throat cancer and COPD denotes chronic obstructive pulmonary disease.
Number of non+ex smokers Number of active smoker Number of total

Filipiak et al.
Sex Age All Healthy LC LC + COPD ENT Age All Healthy LC LC + COPD ENT Age All Healthy LC LC + COPD ENT
Male 61.23 (22–87) 40 12 7 18 3 55.85 (22–78) 34 10 8 11 5 58.76 (22–87) 74 22 15 29 8
Female 54.04 (22–78) 28 16 7 5 0 40.69 (21–67) 13 8 3 1 1 49.8 (21–78) 41 24 10 6 1
Total 58.26 (22–87) 68 28 14 23 3 51.66 (21–78) 47 18 11 12 6 55.57 (21–87) 115 46 25 35 9

Page 26
Table 2
VOCs detected in human breath (n = 115), room air (n = 115) and urine headspace (n =
50).
Only VOCs found in at least 10% of expired air are shown. Compounds are ordered according to occurrence
in breath of ‘non+ex smokers’ group (n = 68) and later in ‘smokers’ group (n = 47). Significantly different
peak areas of breath versus peak areas of room air are given in bold italics (p < 0.05 of Kruskal–Wallis test).
The column ‘tR confirmed’ specifies if a compound has been identified only by spectral library match (0), or
by spectral library match and retention time (1). Table 2 contains altogether 266 compounds, 162 of which
have been identified by spectral library match and retention time (based on native standards).
Non + ex smoker Smoker Non + ex smoker Smoker
tR Breath Air Breath Air Urine Breath Room-air Breath Room-air

Compounds CAS
confirmed >0 (%) >0 (%) >0 (%) >0 (%) n>0 (%) mean mean mean mean
Isoprene 78–79-5 1 100 65 100 70 94 5.5E+08 8.7E+06 5.9E+08 I.2E+07

Styrene 100–42-5 1 100 100 100 100 100 2.7E+06 3.4E+06 4.8E+06 3.9E+06
n-Hexane 110–54-3 1 100 97 100 100 96 9.0E+06 1.7E+06 1.7E+07 2.1E+07

Acrolein 107–02-8 1 100 100 98 100 86 1.2E+06 1.5E+06 1.3E+06 1.5E+06
p-Xylene 106–42-3 1 100 100 100 96 6.4E+06 1.1E+07 1.2E+07 9.3E+06
3-Buten-2-one 78–94-4 1 100 94 100 98 4 2.2E+06 1.4E+06 2.5E+06 1.8E+06
Benzaldehyde 100–52-7 1 100 99 98 96 100 4.8E+06 6.8E+06 4.8E+06 6.6E+06

Acetone 67–64-1 1 100 97 100 100 100 1.1E+09 4.2E+07 1.4E+09 4.7E+07
1,3-Benzothiazole 95–16-9 0 100 97 100 100 6.7E+06 8.1E+06 6.6E+06 7.5E+06
Furan 110–00-9 1 100 99 96 98 100 5.7E+05 5.8E+05 4.0E+06 5.2E+05

Acetaldehyde 75–07-0 1 100 100 100 100 84 2.0E+07 2.6E+07 3.7E+07 1.9E+07
Toluene 108–88-3 1 100 100 100 100 100 1.7E+07 1.3E+07 6.2E+07 1.2E+07
n-Butane 106–97-8 1 99 100 94 100 2 2.4E+07 7.5E+07 2.3E+07 7.2E+06
Methacrolein 78–85-3 1 99 94 96 96 100 1.1E+06 7.2E+05 1.3E+06 7.8E+05
Benzene 71–43-2 1 99 100 100 100 100 1.1E+07 1.2E+07 3.6E+07 1.2E+07
n-Decane 124–18-5 1 99 97 85 100 56 3.4E+06 3.9E+06 3.3E+06 3.4E+06
2-Methylfuran 534–22-5 1 99 100 100 96 100 1.9E+06 1.5E+06 8.8E+06 1.4E+06

Methyl acetate 79–20-9 1 97 40 98 26 52 3.3E+06 7.1E+05 5.0E+06 1.8E+05
o-Xylene 95–47-6 1 97 97 100 98 1.4E+06 2.7E+06 2.8E+06 2.7E+06
2-Methylbutane 78–78-4 1 97 88 87 83 2 1.0E+07 5.2E+06 6.9E+06 4.7E+06
Propanal 123–38-6 1 96 100 91 98 96 2.4E+06 9.1E+06 3.5E+06 6.8E+06
Acetonitrile 75–05-8 1 96 91 96 94 38 6.5E+06 3.0E+06 5.4E+07 3.1E+06

2-Methylpropane 75–28-5 1 96 88 94 89 5.7E+06 2.9E+06 1.0E+07 2.7E+06
2,3-Butanedione 431–03-8 1 96 97 94 94 2 1.5E+07 1.6E+06 1.5E+07 1.6E+06
D-Limonene 138–86-3 1 96 94 87 87 96 3.5E+07 1.7E+07 3.3E+07 1.0E+07
2-Methylpropanal 78–84-2 1 96 99 91 100 100 4.7E+05 6.4E+05 5.0E+05 6.6E+05
Methanol 67–56-1 1 96 97 98 100 3.9E+07 1.1E+07 4.1E+07 1.1E+07
2-Butanone 78–93-3 1 94 60 98 83 100 4.7E+06 3.2E+06 1.5E+07 4.3E+06
Ethanol 64–17-5 1 94 85 94 91 16 1.2E+08 4.5E+08 5.4E+08 1.7E+08
1(R)-a-Pinene 7785–70-8 1 93 88 87 87 9.1E+06 6.0E+06 7.9E+06 4.9E+06
Chloromethane 74–87-3 0 91 96 94 83 7.6E+06 1.0E+06 6.9E+06 8.1E+05

(Dimethylamino)-acetonitrile 926–64-7 1 91 79 74 72 6.5E+06 3.2E+06 3.9E+06 2.9E+06
3-Octene 14919–01-8 1 91 94 83 79 28 1.0E+06 1.0E+06 2.2E+06 8.7E+05

n-Undecane 1120–21-4 1 90 94 91 87 60 1.1E+07 1.5E+07 9.0E+06 1.1E+07
n-Pentane 109–66-0 1 90 93 77 85 100 8.3E+06 1.3E+07 6.1E+06 6.2E+06


Compounds CAS
N,N-diethylformamide 617–84-5 1 90 76 87 70 3.8E+06 3.4E+06 4.2E+06 3.1E+06

Dimethylsulfide 75–18-3 1 88 18 79 17 98 1.6E+07 8.5E+04 1.6E+07 1.0E+05

2-Pentanone 107–87-9 1 88 57 81 62 98 2.8E+06 4.2E+05 3.6E+06 5.2E+05
Carbonyl sulfide 463–58-1 0 87 88 74 81 1.2E+06 1.6E+06 1.1E+06 1.4E+06
2-Methylpentane 107–83-5 1 87 84 83 85 8.9E+06 3.0E+06 1.1E+07 1.3E+07
Methanethiol 74–93-1 1 87 82 98 94 100 6.5E+05 5.3E+05 6.6E+05 5.4E+05
Propane 74–98-6 1 87 96 87 98 7.6E+06 5.1E+06 9.3E+06 3.1E+06

n-Octane 111–65-9 1 85 72 77 68 18 1.5E+06 1.0E+06 1.8E+06 8.2E+05
Ethyl benzene 100–41-4 1 85 96 98 100 1.7E+06 2.9E+06 5.3E+06 2.9E+06
3-Methylthiophene 616–44-4 1 85 4 79 21 4 1.2E+06 3.7E+04 1.2E+06 1.7E+05
Propene 115–07-1 1 84 100 94 91 1.2E+06 2.6E+06 3.8E+06 2.2E+06
2-Methylpropene 115–11-7 1 84 85 87 91 22 2.1E+06 1.7E+06 4.6E+06 2.1E+06

2-Nonene 2216–38-8 1 81 88 79 81 9.3E+05 1.3E+06 1.7E+06 8.9E+05
Ethylene oxide 75–21-8 0 81 65 83 87 7.8E+06 7.5E+06 8.7E+06 7.5E+06
n-Nonane 111–84-2 1 81 75 72 77 1.7E+06 1.4E+06 1.7E+06 1.7E+06
2-propanol 67–63-0 1 79 85 85 81 2.7E+08 8.0E+08 4.0E+08 8.9E+08

4-Methyloctane 2216–34-4 1 79 85 66 79 2.1E+06 2.3E+06 3.0E+06 4.3E+06
o-Cymene 527–84-4 1 78 78 79 83 2.9E+06 1.9E+06 3.6E+06 1.3E+06

Pyrrole 109–97-7 1 78 78 64 77 98 4.9E+05 4.3E+05 4.4E+05 5.4E+05
Dimethylselenide 593–79-3 0 74 0 23 0 7.9E+05 0 2.8E+05 0

Methyl propyl sulfide 3877–15-4 1 74 4 70 6 2 5.4E+06 4.8E+04 8.1E+06 8.8E+04
2,4-Dimethylheptane 2213–23-2 1 74 76 43 55 1.7E+06 2.2E+06 2.4E+06 3.1E+06
N-Dodecan 112–40-3 0 72 72 72 77 1.8E+06 2.4E+06 2.4E+06 3.2E+06

3-Methyl-2(5H)-furanone 22122–36-7 1 72 47 60 45 1.7E+06 4.6E+06 1.3E+06 1.0E+06
Dimethyl ether 115–10-6 1 72 76 72 83 1.1E+07 1.7E+06 1.3E+07 2.7E+06
Allylmethylsulfide 10152–76-8 1 71 0 45 0 10 2.1E+06 0 7.4E+06 0

6-Methyl-5-heptene-2-one 110–93-0 1 69 84 85 85 9.0E+06 1.5E+07 5.2E+06 8.1E+06
Benzonitrile 100–47-0 1 69 71 51 53 100 5.8E+05 6.9E+05 5.5E+05 4.6E+05
N,N-Dimethylformamide 68–12-2 1 68 59 85 74 0 3.2E+06 2.2E+06 3.9E+06 3.2E+06
3-Methylhexane 589–34-4 1 66 68 62 64 2.3E+06 1.8E+06 2.9E+06 1.3E+06
5-Ethenyldihydro-5-methyl-2(3-H)-Furanone 1073–11-6 0 66 68 83 79 5.3E+06 4.5E+06 5.8E+06 5.1E+06
Ethyl acetate 141–78-6 1 65 85 62 68 50 9.7E+05 1.9E+06 7.9E+06 1.3E+06
n-Heptane 142–82-5 1 65 65 55 62 2.4E+06 1.7E+06 6.9E+06 1.6E+06
2-Methylhexane 591–76-4 1 65 56 64 64 1.9E+06 1.3E+06 2.5E+06 1.5E+06
2-Cyclopenten-1-one 930–30-3 1 65 68 64 77 2.9E+06 2.3E+06 2.6E+06 3.4E+06
(E)-1-(methylthio)-1-propene 42848–06-6 0 63 1 40 0 3.2E+06 1.2E+03 3.8E+06 0

1,3,5-Trimethylbenzene 108–67-8 1 63 69 74 79 0 1.4E+06 2.2E+06 2.4E+06 2.0E+06
2-Pentylfuran 3777–69-3 1 60 71 62 74 90 9.3E+05 1.2E+06 7.0E+05 9.4E+05
Cyclopentanone 120–92-3 1 59 68 36 60 88 5.1E+05 4.4E+05 3.0E+05 4.8E+05

Isothiocyanatocyclohexane 1122–82-3 57 50 64 66 92 1.8E+07 1.5E+07 1.7E+07 2.1E+07
Cyclohexane 110–82-7 1 57 47 26 40 2.2E+06 1.1E+06 1.4E+06 1.7E+06
2,4-Dimethylstyrene 2234–20-0 1 57 74 72 72 1.2E+06 1.4E+06 1.7E+06 1.6E+06
3-Methylbutanal 590–86-3 1 56 78 36 79 10 5.9E+05 8.8E+05 4.9E+05 1.0E+06

Eucalyptol 470–82-6 1 56 19 49 28 6 6.4E+06 5.8E+05 9.2E+06 9.6E+05


Compounds CAS
2,2-Dimethylbutane 75–83-2 56 49 49 45 8.5E+05 6.6E+05 6.5E+05 7.1E+05

Gamma – Butyrolactone 96–48-0 1 56 49 26 30 62 8.6E+05 7.1E+05 4.4E+05 2.6E+05
Ethyl tert-butyl ether 637–92-3 1 54 56 49 47 0 6.8E+05 7.3E+05 4.7E+05 5.7E+05
1-Heptene 592–76-7 1 53 76 83 66 60 4.5E+05 6.8E+05 3.5E+06 6.5E+05

2-Methylbutanal 96–17-3 1 53 56 34 40 90 4.8E+05 5.2E+05 3.2E+05 4.3E+05
Acetic acid 64–19-7 1 51 3 34 0 48 1.2E+07 1.2E+06 9.0E+06 0

Hexanal 66–25-1 1 51 99 57 96 98 5.0E+05 2.0E+06 7.3E+05 2.1E+06
(Z)-1-(methylthio)-1-propene 52195–40-1 0 50 0 53 0 1.1E+06 0 2.3E+06 0
n-Butyl acetate 123–86-4 1 50 88 34 98 8 7.1E+05 3.3E+06 3.9E+05 2.9E+06
trans-1,3-Dimethylcyclopentane 1759–58-6 1 50 41 51 34 6.1E+05 4.7E+05 1.1E+06 4.3E+05
3-Carene 13466–78-9 1 49 34 30 36 68 3.3E+06 3.0E+06 1.1E+06 8.2E+05
2,3-Dimethylbutane 79–29-8 1 49 49 40 47 6.9E+05 4.1E+05 7.0E+05 8.6E+05
Methylisobutylketone 108–10-1 1 47 60 57 62 94 6.2E+05 1.1E+06 8.3E+05 1.1E+06
4-Methylpentanenitrile 542–54-1 47 51 19 26 1.9E+05 2.5E+05 9.0E+04 7.3E+04
Alpha-Methylstyrene 98–83-9 1 47 43 32 38 1.3E+06 1.0E+06 9.3E+05 9.3E+05
Furfural 98–01-1 1 47 51 28 28 72 9.6E+05 9.6E+05 4.7E+05 5.6E+05
3-Methylpentane 96–14-0 1 46 37 11 40 12 3.9E+06 9.6E+05 5.2E+06 7.9E+06

(Z)-3-Dodecene 7239–23-8 0 46 60 43 45 8.1E+05 1.5E+06 8.0E+05 8.4E+05
N,N-Dimethylacetamide 127–19-5 1 44 25 55 32 0 1.6E+06 1.0E+06 2.4E+06 1.5E+06

2-Methyl-1-butene 563–46-2 1 44 40 66 26 0 6.2E+05 4.7E+05 5.7E+06 3.8E+05
Nonanal 124–19-6 1 41 93 38 87 36 9.4E+05 3.5E+06 7.7E+05 3.1E+06
Beta-pinen 127–91-3 1 40 16 32 23 3.2E+06 4.4E+05 2.0E+06 3.9E+05
Tetramethylurea 632–22-4 1 40 34 38 38 8.5E+05 5.9E+05 7.9E+05 7.1E+05
1,2,4-Trimethylcyclopentane 2815–58-9 40 38 40 53 5.9E+05 6.4E+05 8.2E+05 8.0E+05

Naphthalene 91–20-3 0 40 43 30 40 7.1E+05 1.3E+06 7.3E+05 1.5E+06
4-Heptanone 123–19-3 1 37 0 19 0 100 3.6E+05 0 2.0E+05 0

4-Methylundecane 2980–69-0 37 38 40 38 5.8E+06 7.0E+06 5.7E+06 7.9E+06
2-Methyl-1-pentene 763–29-1 1 37 35 47 40 5.9E+05 4.8E+05 3.3E+06 5.6E+05
2-Butenal 123–73-9 1 37 40 43 53 56 1.7E+05 1.8E+05 2.5E+05 2.6E+05
p-Acetyltoluene 122–00-9 1 37 24 47 28 2 8.3E+05 4.8E+05 1.2E+06 5.7E+05
Cyclohexanon 108–94-1 1 35 29 34 45 14 7.4E+05 7.1E+05 6.0E+05 1.4E+06
Methylformate 107–31-3 1 35 53 36 51 4 7.9E+04 1.0E+05 6.9E+04 9.5E+04

Methyl tert-butyl ether 1634–04-4 1 34 41 4 26 4.4E+05 2.9E+05 5.1E+04 1.5E+05
2,4-Dimethyl-1-heptene 19549–87-2 1 31 47 17 36 4.6E+05 1.3E+06 3.9E+05 1.2E+06
Decanal 112–31-2 31 60 45 62 1.1E+06 4.9E+06 1.3E+06 3.4E+06
3-Methyloctane 2216–33-3 1 31 24 13 17 2.8E+05 2.8E+05 2.5E+05 2.4E+05
4-Methyl-1-pentene 691–37-2 1 29 1 53 6 2.1E+05 2.0E+04 7.7E+05 8.8E+04

2,3-Dimethylheptane 3074–71-3 1 29 40 30 49 4.0E+05 4.6E+05 5.1E+05 7.8E+05
4-Methyldecane 2847–72-5 29 43 36 51 3.3E+05 4.9E+05 1.3E+06 6.9E+05
1-Propanol 71–23-8 1 28 49 36 53 1.5E+07 5.2E+08 5.3E+07 3.7E+08

2-Butene 107–01-7 1 28 19 55 17 1.8E+05 1.1E+05 1.1E+06 5.7E+04
Pyridine 110–86-1 1 28 22 45 26 16 2.0E+05 1.8E+05 4.7E+05 1.5E+05
Propionic acid 79–09-4 1 26 1 26 2 4 5.2E+06 4.4E+05 4.0E+06 3.9E+05


Compounds CAS
2,4-Hexadiene 592–46-1 1 26 29 60 36 26 6.6E+05 6.8E+05 2.2E+06 8.5E+05

Acetophenone 98–86-2 1 26 34 30 38 48 8.0E+05 1.9E+06 7.9E+05 1.9E+06
1-Acetylcyclohexene 932–66-1 0 25 22 36 38 4.7E+05 3.6E+05 4.3E+05 4.6E+05
2-Ethyl-1-hexene 1632–16-2 0 25 28 4 19 5.0E+05 4.1E+05 4.3E+04 3.5E+05

2-Propenenitrile 107–13-1 0 25 37 34 43 3.6E+05 1.7E+05 1.1E+06 1.4E+05
Pentanal 110–62-3 1 24 88 21 85 100 1.9E+05 8.6E+05 1.9E+05 9.9E+05

1-Butene 106–98-9 1 24 24 55 53 2 2.9E+05 3.0E+05 2.5E+06 5.3E+05
Acetamide 60–35-5 1 24 12 11 9 2.1E+05 3.6E+05 8.4E+04 6.2E+04
(Z)-3-Methyl-1,3-pentadiene 2787–45-3 1 24 19 89 32 2.6E+05 1.7E+05 1.7E+06 3.5E+05

1,3-Dioxolan 646–06-0 1 22 31 9 13 1.6E+06 1.5E+06 5.1E+05 4.6E+05
(E)-2–Methyl-2-butenal 497–03-0 1 21 1 13 6 50 1.2E+05 1.1E+04 6.5E+04 2.0E+04
2-Acetyl-5-methylfuran 1193–79-9 1 21 6 26 19 1.1E+06 1.3E+05 1.0E+06 5.7E+05
Cyclopentane 287–92-3 1 21 24 13 15 4.3E+05 2.0E+05 9.5E+05 9.2E+05
4-Methylnonane 17301–94-9 1 21 18 6 21 1.7E+05 1.6E+05 7.0E+04 3.0E+05

3-Methylfuran 930–27-8 1 19 3 43 13 100 5.4E+05 4.0E+04 3.6E+06 1.4E+05
1-Butyne 107–00-6 1 19 7 9 4 2.3E+05 7.7E+04 4.1E+05 4.7E+04
1,2-Butadiene 590–19-2 0 19 12 28 13 7.9E+05 1.1E+05 1.1E+06 7.8E+04

Pyrazine 290–37-9 0 19 18 17 13 0 9.5E+04 6.2E+04 2.5E+05 3.4E+05
1,3-Cyclopentadiene 542–92-7 0 19 22 79 17 2.0E+05 6.8E+04 5.7E+06 3.5E+04

3-Methyl-2-butenal 107–86-8 1 18 3 15 11 76 2.5E+05 2.4E+04 2.4E+05 9.3E+04
Propanenitrile 107–12-0 0 18 41 15 15 2.0E+05 6.5E+05 1.5E+05 2.4E+05
(E)-2-methyl-1,3-Pentadiene 926–54-5 0 18 16 66 6 2.3E+05 3.0E+05 1.2E+06 3.6E+04

2,5-Dimethylpyrrole 625–84-3 0 16 4 23 17 0 3.2E+05 8.4E+03 1.9E+05 2.6E+05
Carbon disulfide 75–15-0 1 16 63 9 68 100 3.0E+07 5.5E+06 4.3E+06 7.1E+06

1-Hexene 592–41-6 1 16 28 26 23 4 2.1E+05 4.2E+05 2.3E+06 2.8E+05
Tetrachloroethylene 127–18-4 1 16 9 9 6 8.7E+05 3.0E+05 1.9E+05 2.0E+05
1,2,4-Trimethylcyclohexane 2234–75-5 0 16 13 6 6 1.5E+05 1.1E+05 3.9E+04 5.6E+04
1,3-Pentadiene 504–60-9 1 16 16 55 17 16 1.1E+05 3.7E+04 1.7E+06 3.2E+04

Beta-terpinen 99–84-3 0 15 4 4 4 3.9E+05 6.2E+04 1.4E+05 6.0E+04

Formaldehyde 50–00-0 1 15 18 4 6 7.9E+06 1.4E+07 1.2E+06 4.7E+06
Cymene 99–87-6 1 15 21 19 21 88 2.7E+05 3.2E+05 8.9E+05 5.6E+05
Beta-phellandrene 555–10-2 0 15 9 21 9 5.0E+05 2.2E+05 9.2E+05 1.4E+05
Butanal 123–72-8 1 13 69 13 51 0 8.6E+04 3.5E+05 2.0E+04 4.2E+05

4-Methylheptane 589–53-7 1 13 35 4 40 1.8E+05 5.4E+05 2.0E+05 6.9E+05
Octanal 124–13-0 1 13 71 15 72 76 2.3E+05 2.8E+06 2.3E+05 2.5E+06
1-Ethyl-5-methylcyclopentene 97797–57-4 0 13 13 21 19 1.9E+05 2.3E+05 5.0E+05 3.6E+05
5-Methyl-3-heptyne 61228–09-9 0 13 18 6 9 9.4E+04 8.2E+04 5.2E+04 3.7E+04
Gamma-terpinen 99–85-4 0 13 13 26 21 9.4E+05 1.3E+06 2.2E+06 3.1E+06
2-Methylnonane 871–83-0 0 13 13 2 9 1.1E+05 1.4E+05 5.6E+03 7.1E+04
1-Butenylbenzene 824–90-8 0 13 10 2 2 3.5E+05 4.4E+05 6.9E+03 3.3E+04
2-Heptanone 110–43-0 1 13 10 19 15 100 8.3E+04 6.2E+04 1.3E+05 1.6E+05
Isocyanatocyclohexane 3173–53-3 0 12 7 13 13 1.6E+05 1.5E+05 2.2E+05 1.4E+05
Methenamine 100–97-0 0 12 10 4 4 2.2E+07 1.8E+07 2.7E+06 2.7E+06
1,1,3,3-Tetraethylurea 1187–03-7 1 12 6 6 9 1.4E+05 3.5E+04 1.0E+05 1.0E+05


Compounds CAS
3,3-Dimethylhexane 563–16-6 0 12 12 9 4 1.3E+05 8.8E+04 8.8E+04 2.6E+04

4-Ethyl-m-xylene 874–41-9 0 12 19 17 21 2.9E+05 2.1E+05 3.3E+05 4.2E+05
2,3,5-Trimethyl-1H-pyrrole 2199–41-9 0 12 4 19 15 1.0E+05 2.5E+04 1.2E+05 2.1E+05

Cyclopentene 142–29-0 1 10 41 23 43 2 5.5E+05 2.2E+05 2.3E+07 1.9E+05
Isobutyl acetate 110–19-0 0 10 51 2 51 8.6E+04 7.5E+05 7.1E+04 5.5E+05

2,3,4-Trimethylpentane 565–75-3 1 10 13 9 13 2.6E+05 2.2E+05 1.8E+05 1.6E+05
3-Ethyltoluene 620–14-4 1 10 15 15 21 2.3E+05 5.8E+05 5.2E+05 9.2E+05
2,6-Dimethyldecane 13150–81-7 0 10 9 23 21 1.3E+06 1.6E+06 4.7E+06 6.9E+06
1,3-Cyclohexadiene 592–57-4 1 10 9 81 2 2 6.0E+04 3.5E+04 1.9E+06 5.3E+03

Pyrimidine 289–95-2 0 9 1 11 4 0 4.7E+04 3.2E+03 1.3E+05 1.9E+04
1-Ethyl-4-methylcyclohexane 3728–56-1 0 9 9 13 11 3.0E+04 3.9E+04 6.6E+04 6.4E+04
2,3,5-Trimethylhexane 1069–53-0 1 9 9 11 17 1.5E+05 6.7E+04 1.5E+05 3.0E+05
2,5-Dimethylfuran 625–86-5 1 9 16 81 13 54 1.2E+05 7.9E+04 6.3E+06 5.4E+04

2,6-Dimethylnonane 17302–28-2 0 9 24 19 23 1.1E+05 3.1E+05 2.2E+05 1.9E+05
2-Methylthiophene 554–14-3 1 9 4 13 6 92 2.1E+05 4.1E+04 1.9E+05 6.2E+04
Methylcyclopentane 96–37-7 1 7 9 19 13 90 2.4E+06 1.4E+05 3.3E+06 3.6E+06
(E)-3–Dodecene 7206–14-6 0 7 3 19 21 6.3E+04 2.9E+04 4.2E+05 3.0E+05
2-Ethyl–5-methylfuran 1703–52-2 0 6 0 51 0 96 6.0E+04 0 8.0E+05 0

O-Ethyltoluene 611–14-3 0 6 9 40 43 1.6E+05 2.7E+05 9.0E+05 1.3E+06
Phenol 108–95-2 0 6 6 21 17 4.4E+05 1.3E+06 2.2E+06 2.0E+06
1,3-Butadiene 106–99-0 1 6 1 15 6 9.2E+04 1.4E+04 1.4E+06 6.5E+04
1,4-Divinylbenzene 105–06-6 0 6 3 13 6 2.2E+04 9.1E+03 7.1E+04 5.1E+04

2,6-Dimethyloctane 2051–30-1 1 6 4 11 9 1.1E+05 3.2E+04 1.3E+05 1.1E+05
D-Limonene 5989–27-5 1 4 4 13 13 9.3E+05 3.0E+05 5.2E+06 4.1E+06
Alpha-Pinene 80–56-8 0 4 4 13 9 2.0E+05 3.1E+05 9.9E+05 3.6E+05
2-Methylstyrene 611–15-4 0 4 4 13 17 8.9E+04 4.9E+04 3.1E+05 2.4E+05
(E)-2-Nonene 6434–78-2 0 4 4 13 13 4.2E+04 5.1E+04 2.4E+05 1.1E+05
1-Undecene 821–95-4 0 4 7 13 6 4.1E+04 8.1E+04 1.8E+05 7.2E+04
2-Ethyl-1-hexanol 104–76-7 1 4 4 11 11 4.5E+05 6.3E+05 1.4E+06 2.6E+06
2-Methyl-2-propanol 75–65-0 1 4 1 11 13 3.6E+04 2.4E+04 2.9E+05 5.1E+05
3-Methyl-1-cyclopentene 1120–62-3 0 4 9 47 0 2.7E+04 5.7E+04 4.5E+05 0

2-Hexanone 591–78-6 1 4 0 23 9 4 9.3E+03 0 2.2E+05 3.7E+04
2-Methylheptane 592–27-8 1 4 6 15 13 1.3E+05 1.3E+05 5.2E+05 2.1E+05
(E)-2-Butene 624–64-6 1 4 6 13 4 8.4E+03 1.6E+04 5.8E+05 8.3E+04
2,4-Dimethylhexane 589–43-5 1 4 3 13 9 1.1E+05 7.8E+04 2.8E+05 7.8E+04
2-Pentene 109–68-2 1 3 15 40 13 16 3.6E+04 8.4E+04 3.1E+06 7.3E+04

(E)-2-Pentene 646–04-8 1 3 4 19 11 2 1.1E+05 7.1E+04 1.5E+06 1.6E+05
1-Octene 111–66-0 0 3 3 15 13 2 3.7E+04 4.5E+04 2.2E+05 1.4E+05
(Z)-2-Pentene 627–20-3 1 3 3 11 9 2 8.1E+04 3.1E+04 1.3E+06 7.0E+04

1-Propyne 74–99-7 0 3 1 28 0 1.0E+04 1.2E+03 1.1E+06 0
2-Hexene 592–43-8 1 3 0 23 0 1.1E+04 0 3.6E+05 0
Ethyl methyl sulfide 624–89-5 0 3 0 17 0 58 1.4E+04 0 6.7E+04 0


Compounds CAS
3-Methyl-1-hexene 3404–61-3 0 3 1 11 0 2.1E+04 2.1E+03 9.5E+04 0

2-phenoxyethanol 122–99-6 0 1 1 11 9 1.1E+04 1.9E+04 1.8E+05 1.4E+05
2-Ethylfuran 3208–16-0 0 1 4 55 2 2.3E+03 1.9E+04 4.4E+05 4.9E+03

1-Methyl-1,3-cyclopentadiene 96–39-9 0 1 1 51 0 2.3E+04 1.6E+04 2.4E+06 0
2,4-Dimethylfuran 3710–43-8 0 1 0 45 0 100 6.2E+03 0 6.2E+05 0
2,3,5-Trimethylfuran 10504–04-8 0 1 0 43 0 98 1.1E+04 0 4.5E+05 0
1-Methyl-1-cyclopentene 693–89-0 0 1 1 21 0 1.4E+04 1.2E+03 2.7E+05 0
3-Penten-2-one 625–33-2 0 1 0 17 9 100 5.7E+03 0 1.9E+05 2.8E+04
3-Methyl-1,4-pentadiene 1115–08-8 0 1 0 17 0 4.9E+03 0 1.2E+05 0

Trans-p-Menth-2-ene 1124–26-1 0 1 0 17 2 1.1E+04 0 2.7E+06 1.7E+05
1-Methyl-1,4-cyclohexadiene 4313–57-9 0 1 0 17 0 4.8E+04 0 4.9E+05 0
Methylenecyclopentane 1528–30-9 0 1 1 15 0 6.1E+03 8.1E+03 2.8E+05 0
1-Methylpyrrole 96–54-8 0 1 1 13 9 0 1.3E+04 1.8E+04 1.9E+05 6.0E+04
5,5-Dimethyl-1,3-cyclopentadiene 4125–18-2 0 1 0 13 2 1.4E+04 0 5.0E+05 7.9E+03

2-Methylundecane 7045–71-8 0 1 3 11 13 9.5E+03 4.1E+04 8.9E+05 2.2E+06

2,3-Dimethyl-1-butene 563–78-0 0 1 0 11 0 5.2E+03 0 6.0E+05 0
(Z)-3-methyl-2-Pentene 922–62-3 0 1 0 11 0 1.9E+04 0 2.3E+05 0
2,6-Dimethyl-1,5-heptadiene 6709–39-3 0 0 0 38 0 0 0 3.6E+05 0
(Z)-1,3-Pentadiene 1574–41-0 1 0 0 36 0 0 0 7.0E+05 0
2-Butyne 503–17-3 1 0 0 34 0 0 0 2.6E+05 0
4-Methyl-1,3-pentadiene 926–56-7 0 0 0 28 2 0 0 7.3E+05 8.6E+04

2,4-Dimethyl-1,3-pentadiene 1000–86-8 0 0 0 28 0 0 0 5.0E+05 0
2,3-Dimethyl-2-butene 563–79-1 0 0 0 21 0 0 0 0 2.5E+05 0

2,3-Dimethyl-1,3-pentadiene 1113–56-0 0 0 0 21 0 0 0 4.8E+05 0
5-Methyl-1,3-cyclopentadiene 96–38-8 0 0 0 19 0 0 0 2.3E+06 0
(E)-1,3-Pentadiene 2004–70-8 1 0 0 19 11 0 0 8.6E+05 4.1E+04

(6Z)-2,6-Dimethyl-2,6-octadiene 2492–22-0 0 0 0 19 0 0 0 9.2E+05 0
(6E)-2,6-Dimethyl-2,6-octadiene 2609–23-6 0 0 0 19 0 0 0 2.3E+05 0
1,4-Pentadiene 591–93-5 1 0 1 17 2 0 4.8E+03 7.1E+04 2.6E+05

3-Hexanone 589–38-8 0 0 0 17 0 4 0 0 2.0E+05 0
1-Buten-3-yne 689–97-4 0 0 0 17 0 0 0 2.2E+05 0
2-Vinylfuran 1487–18-9 0 0 0 17 0 0 0 4.1E+05 0
(Z)-2-Butene 590–18-1 1 0 0 15 2 0 0 4.6E+05 5.8E+03

3-Methyl-1-pentene 760–20-3 1 0 0 15 2 0 0 3.7E+05 8.4E+03
2,5-Dimethyl-2-hexene 3404–78-2 0 0 0 15 0 0 0 2.1E+05 0
6-Methyl-1,6-heptadiene 13643–06-6 0 0 0 15 0 0 0 2.3E+05 0
4,4-Dimethyl-1-cyclopentene 19037–72-0 0 0 0 15 0 0 0 3.6E+05 0
2,5,5-Trimethyl-2,6-heptadiene 35387–63-4 0 0 0 15 0 0 0 2.9E+05 0
2,7-Dimethyl-1,6-octadiene 40195–09-3 0 0 0 15 0 0 0 4.5E+05 0
2-Heptene 592–77-8 0 0 1 13 2 8 0 3.4E+03 1.7E+05 9.2E+03

(2E)-3-Methyl-2-pentene 922–61-2 0 0 0 13 2 0 0 7.9E+05 2.0E+04
1,3-Cycloheptadiene 4054–38-0 0 0 0 13 0 0 0 1.8E+05 0
(4E)-1,4-Hexadiene 7319–00-8 1 0 0 13 2 0 0 4.8E+05 9.1E+03

Limonene 7705–14-8 0 0 0 13 0 0 0 4.9E+05 0


Compounds CAS
(4E)-4-Methyl-1,4-heptadiene 13857–55-1 0 0 0 13 0 0 0 1.4E+05 0

p-Menth-3-ene 500–00-5 0 0 4 11 4 0 1.8E+05 5.7E+06 6.5E+05
2-Octene 111–67-1 0 0 0 11 0 6 0 0 9.6E+04 0
2-Cyano-1-propene 126–98-7 0 0 0 11 0 0 0 5.1E+04 0
(E)-3-Methyl-2-pentene 616–12-6 0 0 0 11 0 0 0 8.3E+05 0
(4E)-2-Methyl-1,4-hexadiene 1119–14-8 0 0 0 11 0 0 0 2.0E+05 0
2,4-Hexadiene 5194–51-4 1 0 0 11 0 0 0 0 1.7E+05 0
6-Methyl-1,5-heptadiene 7270–50-0 0 0 0 11 0 0 0 2.6E+05 0


Table 3
VOCs significantly related to smoking habit (p < 0.05 of Kruskal–Wallis test) detected in exhaled breath, room air and urine.
Only VOCs with occurrence >10% in expired air of at least one group (‘smo’ or ‘non+ex’) are shown. Peak areas higher for smokers are given in bold.
Sensitivity and specificity for the compounds are also included for breath and urine data, respectively. Within each chemical class, compounds are
ordered in ascending p-value of the Kruskal–Wallis test. Numbers within each chemical class are consistent with figures.
Filipiak et al.
‘smo’ versus Mean peak area in Non + ex-smoker, Smoker, ‘smo’ versus Mean peak area in Non + Smoker,
‘non+ex’ breath n = 68 n = 47 ‘non+ex urine ex- n = 14
smoker,
n = 36
Class Nr. Compounds CAS breath Smokers Non+Ex breath air breath air Sens. Spec. urine Non+Ex Smokers urine urine Sens. Spec.
p K-W >0 (%) >0 (%) >0 (%) >0 (%) p K-W >0 (%) >0 (%)
Aromatics Ar-1 Toluene 108–88-3 <0.001 6.20E+07 1.70E+07 100 100 100 100 0.51 0.93 0.031 3.05E+06 3.55E+06 100 100 0.55 0.74
Ar-2 Benzene 71–43-2 <0.001 3.60E+07 1.10E+07 99 100 100 100 0.52 1.00 <0.001 9.40E+05 1.09E+07 100 100 0.61 1.00
Ar-3 Ethyl benzene 100–41-4 <0.001 5.30E+06 1.70E+06 85 96 98 100 0.45 0.94
Ar-4 o-Xylene 95–47-6 <0.001 2.80E+06 1.40E+06 97 97 100 98 0.54 0.85
Ar-5 o-Ethyl-toluene 611–14-3 <0.001 9.00E+05 1.60E+05 6 9 40 43 0.40 0.94
Ar-6 p-Xylene 106–42-3 <0.001 1.20E+07 6.40E+06 100 100 100 96 0.50 0.86
Ar-7 Styrene 100–42-5 <0.001 4.80E+06 2.70E+06 100 100 100 100 0.42 0.81 0.007 1.35E+06 1.77E+06 100 100 0.58 0.66
Ar-8 Phenol 108–95-2 0.011 2.20E+06 4.40E+05 6 6 21 17 0.17 0.94
Ar-9 2-Phen-oxyethanol 122–99-6 0.029 1.80E+05 1.10E+04 1 1 11 9 0.10 0.99
Ar-10 1,3,5-Trimethyl- 108–67-8 0.033 2.40E+06 1.40E+06 63 69 74 79 0.46 0.73

benzene
Furans F-1 2,5-Dimethyl-furan 625–86-5 <0.001 6.30E+06 1.20E+05 9 16 81 13 0.49 0.99 0.006 1.07E+07 3.19E+07 50 71 0.64 0.83
F-2 2-Ethylfuran 3208–16-0 <0.001 4.40E+05 2.30E+03 1 4 55 2 0.45 1.00
F-3 2-Methyl-furan 534–22-5 <0.001 8.80E+06 1.90E+06 99 100 100 96 0.51 0.96 0.092 4.05E+06 5.15E+06 100 100 0.60 0.74
F-4 2,4-Dimethyl-furan 3710–43-8 <0.001 6.20E+05 6.20E+03 1 0 45 0 0.42 0.99 <0.001 2.33E+06 4.29E+06 100 100 0.54 0.90
F-5 2-Ethyl-5-methyl- 1703–52-2 <0.001 8.00E+05 6.00E+04 6 0 51 0 0.41 0.96 0.202 1.14E+07 1.32E+07 94 100 0.62 0.63
furan
F-6 2,3,5-Trimethyl- 10504–04-8 <0.001 4.50E+05 1.10E+04 1 0 43 0 0.39 0.99 <0.001 8.87E+06 1.95E+07 97 100 0.57 0.88
furan

F-7 Furan 110–00-9 <0.001 4.00E+06 5.70E+05 100 99 96 98 0.46 1.00 0.049 3.75E+06 5.16E+06 100 100 0.62 0.70
F-8 2-Vinylfuran 1487–18-9 <0.001 4.10E+05 0 0 0 17 0 0.17 1.00
F-9 3-Methyl-furan 930–27-8 0.003 3.60E+06 5.40E+05 19 3 43 13 0.33 0.89 <0.001 6.80E+05 1.77E+06 100 100 0.69 0.93
Alka-1 3-Methyl-pentane 96–14-0 <0.001 5.20E+06 3.90E+06 46 37 11 40 0.10 0.85 0.503 1.85E+04 7.35E+03 14 7 0.94 0.15
Alkenes Alka-2 3,6-Dimethyl- 17312–53-7 0.028 3.80E+06 2.20E+04 1 1 11 17 0.10 1.00

decane
Alka-3 2,6-Dimethyl- 13150–81-7 0.049 4.70E+06 1.30E+06 10 9 23 21 0.22 0.92

decane
Alke-1 3-Methyl-cyclo- 1120–62-3 <0.001 4.50E+05 2.70E+04 4 9 47 0 0.42 0.99

pentene
Alke-2 2-Pentene 109–68-2 <0.001 3.10E+06 3.60E+04 3 15 40 13 0.32 1.00 0.446 1.84E+04 4.06E+04 14 21 0.26 0.85
Alke-3 Propene 115–07-1 <0.001 3.80E+06 1.20E+06 84 100 94 91 0.46 0.84

Page 34
smoker,
n = 36
p K-W >0 (%) >0 (%) >0 (%) >0 (%) p K-W >0 (%) >0 (%)
Alke-4 1-Butene 106–98-9 <0.001 2.50E+06 2.90E+05 24 24 55 53 0.44 0.92 0.533 5.91E+03 0.00E+00 3 0 1.00 0.03
Filipiak et al.
Alke-5 2,3-Dimethyl-2- 563–79-1 <0.001 2.50E+05 0 0 0 21 0 0.21 1.00

butene
Alke-6 1-Methyl-1-cyclo- 693–89-0 <0.001 2.70E+05 1.40E+04 1 1 21 0 0.21 0.99

pentene
Alke-7 2-Hexene 592–43-8 <0.001 3.60E+05 1.10E+04 3 0 23 0 0.22 0.98
Alke-8 2-Butene 107–01-7 <0.001 1.10E+06 1.80E+05 28 19 55 17 0.27 0.91
Alke-9 (Z)-2-Butene 590–18-1 0.001 4.60E+05 0 0 0 15 2 0.14 1.00
Alke-10 3-Methyl-1-pentene 760–20-3 0.001 3.70E+05 0 0 0 15 2 0.15 1.00
Alke-11 2,5-Dimethyl-2- 3404–78-2 0.001 2.10E+05 0 0 0 15 0 0.14 1.00

hexene
Alke-12 4,4-Dimethyl-1- 19037–72-0 0.001 3.60E+05 0 0 0 15 0 0.15 1.00

cyclo-pentene
Alke-13 4-methyl-1-pentene 691–37-2 0.001 7.70E+05 2.10E+05 29 1 53 6 0.45 0.81
Alke-14 3-Octene 14919–01-8 0.002 2.20E+06 1.00E+06 91 94 83 79 0.53 0.83 0.956 7.94E+04 7.93E+04 28 29 0.65 0.45
Alke-15 2-Heptene 592–77-8 0.003 1.70E+05 0 0 1 13 2 0.13 1.00 0.909 1.10E+04 1.13E+04 8 7 0.92 0.15
Alke-16 3-Methyl-2-pentene 922–61-2 0.003 7.90E+05 0 0 0 13 2 0.13 1.00
Alke-17 (E)-2-Pentene 646–04-8 0.003 1.50E+06 1.10E+05 3 4 19 11 0.19 0.97 0.533 1.09E+04 0.00E+00 3 0 1.00 0.03
Alke-18 Methylene-cyclo- 1528–30-9 0.005 2.80E+05 6.10E+03 1 1 15 0 0.15 0.99

pentane
Alke-19 2-Octene 111–67-1 0.006 9.60E+04 0 0 0 11 0 0.11 1.00 0.875 2.03E+04 2.04E+04 6 7 0.91 0.16
Alke-20 (E)-3-Methyl-2- 616–12-6 0.006 8.30E+05 0 0 0 11 0 0.10 1.00

pentene
Alke-21 2-Nonene 2216–38-8 0.012 1.70E+06 9.30E+05 81 88 79 81 0.44 0.83
Alke-22 1-Octene 111–66-0 0.018 2.20E+05 3.70E+04 3 3 15 13 0.16 0.97 0.109 0.00E+00 1.66E+04 0 7 0.10 1.00
Alke-23 2,3-Dimethyl-1- 563–78-0 0.028 6.00E+05 5.20E+03 1 0 11 0 0.10 1.00

butene

Alke-24 (Z)-3-Methyl-2- 922–62-3 0.0311 2.30E+05 1.90E+04 1 0 11 0 0.11 0.99
pentene
Alke-25 (E)-3-Dodecene 7206–14-6 0.0345 4.20E+05 6.30E+04 7 3 19 21 0.19 0.93
Alke-26 1-Heptene 592–76-7 <0.001 3.50E+06 4.50E+05 53 76 83 66 0.58 0.99 0.241 1.10E+05 1.67E+05 53 79 0.72 0.56
Alkynes Alky-1 2-Butyne 503–17-3 <0.001 2.60E+05 0 0 0 34 0 0.30 1.00
Alky-2 1-Propyne 74–99-7 <0.001 1.10E+06 1.00E+04 3 1 28 0 0.20 1.00
Alky-3 1-Buten-3-yne 689–97-4 <0.001 2.20E+05 0 0 0 17 0 0.17 1.00
Dienes D-1 1,3- 592–57-4 <0.001 1.90E+06 6.00E+04 10 9 81 2 0.50 0.98 0.109 0.00E+00 3.78E+05 0 7 0.10 1.00
Cyclohexadiene
D-2 1,3- 542–92-7 <0.001 5.70E+06 2.00E+05 19 22 79 17 0.43 0.98 0.373 1.84E+04 0.00E+00 6 0 1.00 0.06
Cyclopentadiene
Page 35
smoker,
n = 36
p K-W >0 (%) >0 (%) >0 (%) >0 (%) p K-W >0 (%) >0 (%)
D-3 3-Methyl-1,3- 2787–45-3 <0.001 1.70E+06 2.60E+05 24 19 89 32 0.41 0.90

Filipiak et al.
pentadiene
D-4 1-Methyl-1,3- 96–39-9 <0.001 2.40E+06 2.30E+04 1 1 51 0 0.33 0.99

cyclo-pentadiene
D-5 2,6-Dimethyl-1,5- 6709–39-3 <0.001 3.60E+05 0 0 0 38 0 0.36 1.00

heptadiene
D-6 (Z)-1,3-Pentadiene 1574–41-0 <0.001 7.00E+05 0 0 0 36 0 0.33 1.00
D-7 (3E)-2-Methyl-1,3- 926–54-5 <0.001 1.20E+06 2.30E+05 18 16 66 6 0.41 0.91

pentadiene
D-8 1,3-Pentadiene 504–60-9 <0.001 1.70E+06 1.10E+05 16 16 55 17 0.37 0.94 0.699 2.97E+04 1.88E+04 17 21 0.70 0.24
D-9 4-Methyl-1,3- 926–56-7 <0.001 7.30E+05 0 0 0 28 2 0.26 1.00

pentadiene
D-10 2,4-Dimethyl-1,3- 1000–86-8 <0.001 5.00E+05 0 0 0 28 0 0.26 1.00

pentadiene
D-11 2,3-Di-methyl-1,3- 1113–56-0 <0.001 4.80E+05 0 0 0 21 0 0.18 1.00

pentadiene
D-12 5-Methyl- 96–38-8 <0.001 2.30E+06 0 0 0 19 0 0.17 1.00

cyclopentadiene
D-13 (E)-1,3-Pentadiene 2004–70-8 <0.001 8.60E+05 0 0 0 19 11 0.17 1.00
D-14 (6Z)-2,6-Dimethyl- 2492–22-0 <0.001 9.20E+05 0 0 0 19 0 0.19 1.00

2,6-octadiene
D-15 (6E)-2,6-Dimethyl- 2609–23-6 <0.001 2.30E+05 0 0 0 19 0 0.19 1.00

2,6-octadiene
D-16 1,4-Pentadiene 591–93-5 <0.001 7.10E+04 0 0 1 17 2 0.16 1.00
D-17 (E,E)-2,4- 592–46-1 <0.001 2.20E+06 6.60E+05 26 29 60 36 0.45 0.79 0.453 3.32E+05 3.77E+05 25 36 0.44 0.79
Hexadiene
D-18 6-Methyl-1,6- 13643–06-6 0.001 2.30E+05 0 0 0 15 0 0.14 1.00

heptadiene
D-19 3,3,6-Tri-methyl- 35387–63-4 0.001 2.90E+05 0 0 0 15 0 0.14 1.00

1,5-heptadiene

D-20 2,7-Di-methyl-1,6- 40195–09-3 0.001 4.50E+05 0 0 0 15 0 0.14 1.00
octadiene
D-21 3-Methyl-1,4- 1115–08-8 0.002 1.20E+05 4.90E+03 1 0 17 0 0.16 0.99

pentadiene
D-22 1,3- 4054–38-0 0.003 1.80E+05 0 0 0 13 0 0.13 1.00

Cycloheptadiene
D-23 (4E)-1,4-Hexadiene 7319–00-8 0.003 4.80E+05 0 0 0 13 2 0.13 1.00
D-24 (4E)-4-Methyl-1,4- 13857–55-1 0.0026 1.40E+05 0 0 0 13 0 0.13 1.00

heptadiene
D-25 1-Methyl-1,4-cyclo- 4313–57-9 0.0026 4.90E+05 4.80E+04 1 0 17 0 0.17 0.99

hexadiene
D-26 2-Methyl-1,4- 1119–14-8 0.0062 2.00E+05 0 0 0 11 0 0.10 1.00

hexadiene
Page 36
smoker,
n = 36
p K-W >0 (%) >0 (%) >0 (%) >0 (%) p K-W >0 (%) >0 (%)
D-27 (E,Z)-2,4- 5194–50-3 0.0062 1.70E+05 0 0 0 11 0 0.02 1.00

Filipiak et al.
Hexadiene
D-28 6-Methyl-1,5- 7270–50-0 0.0062 2.60E+05 0 0 0 11 0 0.10 1.00

heptadiene
D-29 5,5-Dimethyl-1,3- 4125–18-2 0.0122 5.00E+05 1.40E+04 1 0 13 2 0.13 0.99

cyclo-pentadiene
Ketones K-1 3-Hexanone 589–38-8 <0.001 2.00E+05 0 0 0 17 0 0.17 1.00 0.373 7.53E+05 0.00E+00 6 0 1.00 0.06
K-2 3-Penten-2-one 625–33-2 0.002 1.90E+05 5.70E+03 1 0 17 9 0.15 0.99 0.331 7.03E+05 7.87E+05 100 100 0.55 0.61
VNCs N-1 Aceto-nitrile 1975–05-08 <0.001 5.40E+07 6.50E+06 96 91 96 94 0.64 0.96 0.262 3.94E+04 1.04E+06 19 86 0.73 1.00
N-2 2-Cyano-1-propene 126–98-7 0.006 5.10E+04 0 0 0 11 0 0.11 1.00
N-3 N-Methyl-pyrrole 96–54-8 0.012 1.90E+05 1.30E+04 1 1 13 9 0.13 0.99
VSCs S-1 Ethyl methyl 624–89-5 0.01 6.70E+04 1.40E+04 3 0 17 0 0.18 0.97 0.719 7.98E+04 6.96E+04 58 57 0.58 0.52
sulfide

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Europe PMC Funders Group

Dependence of exhaled breath composition on exogenous

A considerable part of breath research is focused on the determination of new marker

J Breath Res. Author manuscript; available in PMC 2013 December 16.

Materials and methods

J Breath Res. Author manuscript; available in PMC 2013 December 16.

Sample preparation—Tedlar®bags filled with breath samples were thermostated in an

Thermal desorption—The sampled analytes were released from sorbents by thermal

GC-MS analyses—The TD-GC-MS analyses were performed on a 6890N gas

J Breath Res. Author manuscript; available in PMC 2013 December 16.

Reagents and standards

J Breath Res. Author manuscript; available in PMC 2013 December 16.

these substances in the measured samples.

As many as 86 substances detected in exhaled breath were found to be significantly related

J Breath Res. Author manuscript; available in PMC 2013 December 16.

A common constituent in urine is 4-heptanone that is supposed to originate from β-oxidation

J Breath Res. Author manuscript; available in PMC 2013 December 16.

Acids and esters

J Breath Res. Author manuscript; available in PMC 2013 December 16.

J Breath Res. Author manuscript; available in PMC 2013 December 16.

Exhaled breath can be influenced by environmental exposures based on direct inhalation,

J Breath Res. Author manuscript; available in PMC 2013 December 16.

As mentioned, 2-pentanone is expected to be produced via degradation of fatty acids [25],

J Breath Res. Author manuscript; available in PMC 2013 December 16.

Recently performed in vitro experiments demonstrate that diverse volatile sulfur-containing

Staphyloccoci heamolyticus [74]. Thiol S-methyltransferase also forms dimethylsulfide via

Influence of exogenous factors

J Breath Res. Author manuscript; available in PMC 2013 December 16.

Very important for correct interpretation of breath analysis is careful consideration of

Finally, exhaled volatile sulfur compounds may be related to environmental exposure of

Food and beverages

beverages substantially contributing to metabolism within humans. Alcohols, such as

J Breath Res. Author manuscript; available in PMC 2013 December 16.

J Breath Res. Author manuscript; available in PMC 2013 December 16.

J Breath Res. Author manuscript; available in PMC 2013 December 16.

desorption technique for determination of dimethylamine and trimethylamine in gaseous samples

J Breath Res. Author manuscript; available in PMC 2013 December 16.

volatile sulphur compounds relevant to breath analysis. J. Chromatogr. B, Anal. Technol.

267:626–37. [PubMed: 20869370]

J Breath Res. Author manuscript; available in PMC 2013 December 16.

[54]. Mochalski P, King J, Kupferthaler A, Unterkofler K, Hinterhuber H, Amann A. Human blood

Alcohol Alcohol. 2000; 35:561–8. [PubMed: 11093962]

J Breath Res. Author manuscript; available in PMC 2013 December 16.

[74]. Troccaz M, Benattia F, Borchard G, Clark AJ. Properties of recombinant staphylococcus

J Breath Res. Author manuscript; available in PMC 2013 December 16.

J Breath Res. Author manuscript; available in PMC 2013 December 16.

J Breath Res. Author manuscript; available in PMC 2013 December 16.

J Breath Res. Author manuscript; available in PMC 2013 December 16.

J Breath Res. Author manuscript; available in PMC 2013 December 16.

J Breath Res. Author manuscript; available in PMC 2013 December 16.

J Breath Res. Author manuscript; available in PMC 2013 December 16.

Number of non+ex smokers Number of active smoker Number of total

J Breath Res. Author manuscript; available in PMC 2013 December 16.

Non + ex smoker Smoker Non + ex smoker Smoker

tR Breath Air Breath Air Urine Breath Room-air Breath Room-air

Isoprene 78–79-5 1 100 65 100 70 94 5.5E+08 8.7E+06 5.9E+08 I.2E+07

n-Hexane 110–54-3 1 100 97 100 100 96 9.0E+06 1.7E+06 1.7E+07 2.1E+07

p-Xylene 106–42-3 1 100 100 100 96 6.4E+06 1.1E+07 1.2E+07 9.3E+06

3-Buten-2-one 78–94-4 1 100 94 100 98 4 2.2E+06 1.4E+06 2.5E+06 1.8E+06

Benzaldehyde 100–52-7 1 100 99 98 96 100 4.8E+06 6.8E+06 4.8E+06 6.6E+06

Furan 110–00-9 1 100 99 96 98 100 5.7E+05 5.8E+05 4.0E+06 5.2E+05

2-Methylfuran 534–22-5 1 99 100 100 96 100 1.9E+06 1.5E+06 8.8E+06 1.4E+06

2-Methylbutane 78–78-4 1 97 88 87 83 2 1.0E+07 5.2E+06 6.9E+06 4.7E+06