Abstract:
:In this article, a database of blood:air and fat:air partition coefficients (λ b:a and λ f:a) is reported for estimating 1678 volatile organic compounds recently reported to appear in the volatilome of the healthy human. For this purpose, a quantitative structure-property relationship (QSPR) approach was applied and a novel method for Henry's law constants prediction developed. A random forest model based on Molecular Operating Environment 2D (MOE2D) descriptors based on 2619 literature-reported Henry's constant values was built. The calculated Henry's law constants correlate very well (R(2) test = 0.967) with the available experimental data. Blood:air and fat:air partition coefficients were calculated according to the method proposed by Poulin and Krishnan using the estimated Henry's constant values. The obtained values correlate reasonably well with the experimentally determined ones for a test set of 90 VOCs (R(2) = 0.95). The provided data aim to fill in the literature data gap and further assist the interpretation of results in studies of the human volatilome.
journal_name
J Breath Resjournal_title
Journal of breath researchauthors
Kramer C,Mochalski P,Unterkofler K,Agapiou A,Ruzsanyi V,Liedl KRdoi
10.1088/1752-7155/10/1/017103subject
Has Abstractpub_date
2016-01-27 00:00:00pages
017103issue
1eissn
1752-7155issn
1752-7163journal_volume
10pub_type
杂志文章abstract::The analysis of volatile organic compounds (VOCs) by an electronic nose (e-nose) is a groundbreaking method that provides distinct exhaled molecular patterns in several respiratory and systemic diseases. It has been shown that an e-nose can detect obstructive sleep apnea (OSA) as well as chronic obstructive pulmonary ...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7155/10/4/041001
更新日期:2016-11-03 00:00:00
abstract::Microbial cultures and/or microbial associated diseases often have a characteristic smell. Volatile organic compounds (VOCs) are produced by all microorganisms as part of their normal metabolism. The types and classes of VOC produced is wide, including fatty acids and their derivatives (e.g. hydrocarbons, aliphatic al...
journal_title:Journal of breath research
pub_type: 杂志文章,评审
doi:10.1088/1752-7155/6/2/024001
更新日期:2012-06-01 00:00:00
abstract::Wheeze is a common symptom in preschool children. The role of bacteria, regulatory T (T(reg)) cells and their association with airway inflammation in preschool wheeze is largely unknown. We evaluated inflammatory markers in exhaled breath condensate (EBC), bacterial colonization and circulating T(reg) cells in prescho...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7155/6/4/046001
更新日期:2012-12-01 00:00:00
abstract::Bronchiectasis, bronchiolectasis, and bronchiolisation of alveolar regions are salient features of idiopathic pulmonary fibrosis (IPF). We asked whether IPF was associated with physiological changes consistent with increases in the volume of conducting airways, and whether airway volume was related to the severity of ...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7155/10/1/016005
更新日期:2016-02-01 00:00:00
abstract:BACKGROUND:Chronic obstructive pulmonary disease (COPD) is a highly heterogeneous disease and airflow limitation and symptoms only partially capture such heterogeneity. Since COPD is known to affect the production of volatile organic compounds (VOCs), we aimed to verify to which extent exhaled VOCs can characterize new...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7163/aac273
更新日期:2018-06-08 00:00:00
abstract::Breath analysis represents a new frontier in medical diagnosis and a powerful tool for cancer biomarker discovery due to the recent development of analytical platforms for the detection and identification of human exhaled volatile compounds. Statistical and bioinformatic tools may represent an effective complement to ...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7155/9/3/031001
更新日期:2015-09-21 00:00:00
abstract::Exhaled breath condensate (EBC) is increasingly being used as a non-invasive method for disease diagnosis and environmental exposure assessment. We previously detected the nucleic acids of bacterial pathogens in EBC. Influenza viruses can be transmitted through aerosols during coughing and exhaling. Existing detection...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7163/abd14c
更新日期:2021-01-12 00:00:00
abstract::Exhaled breath acetone (BrAce) was investigated during and after submaximal aerobic exercise as a volatile biomarker for metabolic responsiveness in high and lower-fit individuals in a prospective cohort pilot-study. Twenty healthy adults (19-39 years) with different levels of cardiorespiratory fitness (VO2peak), dete...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7163/abba6c
更新日期:2020-10-31 00:00:00
abstract::Oxidative stress is associated with numerous health conditions and disorders, and aldehydes are known biomarkers of oxidative stress that can be non-invasively measured in exhaled human breath. Few studies report breath aldehyde levels in human populations, and none claim participant numbers in the hundreds or more. F...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7163/ab8865
更新日期:2020-07-21 00:00:00
abstract::Proton transfer reaction time-of-flight mass spectrometry (PTR-ToF-MS) represents an attractive tool for the real-time analysis of VOC profiles in human breath. Quantification of breath VOCs by means of direct MS may be affected by the matrix, as human breath not only contains several hundred VOCs at the ppbV-pptV lev...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7163/aa9eea
更新日期:2018-03-01 00:00:00
abstract::Exhaled breath collection is used to identify and monitor inflammatory or oxidative components in breath. Exhaled breath sample collection is noninvasive and would greatly benefit human pollutant exposure research. We demonstrate the efficacy of exhaled breath collection and analysis in two human exposure studies to o...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7155/2/3/037019
更新日期:2008-09-01 00:00:00
abstract::Early detection of lung cancer (LC) is a priority since LC is characterized by symptoms mimicking other respiratory conditions, but it remains the leading cause of oncological disease death. Properly trained dogs can perceive the volatile organic compounds (VOCs) related to cancer thanks to their acute sense of smell....
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7163/ab716e
更新日期:2020-03-11 00:00:00
abstract::The results of experiments are described in which a known quantity of sterile deuterated water is injected directly into the pulmonary circulation via the right internal jugular vein of several haemodialysis patients and the deuterium to hydrogen ratio, D/H, in the exhaled lung water was measured using the flowing aft...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7155/6/3/036005
更新日期:2012-09-01 00:00:00
abstract::The human genome is the counterpart to the human exposome with respect to the gene × environment interaction that describes health state and outcome. The genome has already been sequenced and is in the process of being assessed for specific functionality; to similarly decode the exposome will require the measurement a...
journal_title:Journal of breath research
pub_type: 杂志文章,评审
doi:10.1088/1752-7155/5/4/046005
更新日期:2011-12-01 00:00:00
abstract::Experimental studies using trained dogs to identify breath odour markers of human cancer, published in the recent decade, have been analyzed and compared with the authors' own results. Particular published studies differ as regards the experimental setup, kind of odour samples (breath, urine, tumor tissue, serum), sam...
journal_title:Journal of breath research
pub_type: 杂志文章,评审
doi:10.1088/1752-7155/9/2/027001
更新日期:2015-05-06 00:00:00
abstract::Cancer cells prefer hyperglycolysis versus oxidative phosphorylation, even in the presence of oxygen. This phenomenon is used through the FDG-PET scans, and may affect the exhaled volatile signature. This study investigates the volatile signature in lung cancer (LC) before and after an oral glucose tolerance test (OGT...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7155/10/2/026012
更新日期:2016-06-07 00:00:00
abstract::In this study, the effects of aerobic exercise on the upper airways and their defense mechanisms were investigated in athletes. The athletes ran in two different environments: the downtown streets of the city of São Paulo (Street), more polluted, and an urban forest (Forest), less polluted. Thirty-eight young healthy ...
journal_title:Journal of breath research
pub_type: 杂志文章,随机对照试验
doi:10.1088/1752-7163/10/4/046018
更新日期:2016-12-21 00:00:00
abstract::Selected volatile organic compounds (VOCs) in breath may be considered biomarkers if they are indicative of distinct diseases or disease states. Given the inherent molecular selectivity of vibrational spectroscopy, infrared sensing technologies appear ideally suitable for the determination of endogenous VOCs in breath...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7155/8/2/026003
更新日期:2014-06-01 00:00:00
abstract::Oral malodour is a common condition which affects a large proportion of the population, resulting in social, emotional and psychological stress. Certain oral bacteria form a coating called a biofilm on the tongue dorsum and degrade organic compounds releasing volatile sulfur compounds that are malodourous. Current che...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7155/10/4/046009
更新日期:2016-10-18 00:00:00
abstract::Fractional exhaled nitric oxide (FENO) is a marker of airway inflammation. Measuring FENO at multiple flow rates enables calculation of NO parameters: bronchial NO output (J awNO), bronchial wall (C awNO) and alveolar (C ANO) NO concentrations, and bronchial diffusion factor of NO (D awNO). FENO is known to rapidly re...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7163/abc054
更新日期:2020-11-05 00:00:00
abstract::Sugar malabsorption in the bowel can lead to bloating, cramps, diarrhea and other symptoms of irritable bowel syndrome as well as affecting absorption of other nutrients. The hydrogen breath test is now a well established noninvasive test for assessing malabsorption of sugars in the small intestine. However, there are...
journal_title:Journal of breath research
pub_type: 杂志文章,评审
doi:10.1088/1752-7155/7/2/024001
更新日期:2013-06-01 00:00:00
abstract::Exhaled air contains sub-micron droplets of lung liquid, which potentially bear biomarkers of lung diseases. After dehydration they form dry residue particles (DRPs). As a first step in developing techniques to characterize individual DRPs, a new electrostatic collector was designed in which DRPs are charged within a ...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7163/aa5359
更新日期:2017-01-09 00:00:00
abstract::The forehead was studied as a possible sampling site for capturing changes in volatile organic compound (VOC) profiles associated with psychological-stress. Skin-VOCs were sampled with a polydimethylsilicone (PDMS)-coupon and the resulting VOCs were recovered and analysed with two-stage thermal desorption gas chromato...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7155/10/4/046012
更新日期:2016-11-21 00:00:00
abstract::Breath contains hundreds of volatile organic compounds (VOCs), the composition of which is altered in a wide variety of diseases. Bacteria are implicated in the formation of VOCs, but the biochemical mechanisms that lead to the formation of breath VOCs remain largely hypothetical. We hypothesized that bacterial DNA fr...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7163/10/4/047103
更新日期:2016-12-17 00:00:00
abstract::Exhaled nitric oxide (eNO) has been suggested to be a marker of small airway injury. We investigated the effects of different ventilation strategies on eNO. Sixty-nine patients who received elective open abdominal surgery under general anesthesia with more than 2 h of surgery duration were randomly divided into three ...
journal_title:Journal of breath research
pub_type: 杂志文章,随机对照试验
doi:10.1088/1752-7155/9/1/016006
更新日期:2015-02-26 00:00:00
abstract::Breath gas analysis provides insight into human metabolism of healthy and ill individuals. As an innovative and non-invasive method, it opens up options to improve diagnostics, monitoring and treatment decisions. Mid-infrared laser absorption spectroscopy is utilized to detect CH(4), H(2)O, CO(2), NH(3) and CH(3)OH in...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7155/5/2/027101
更新日期:2011-06-01 00:00:00
abstract::There is much clinical interest in the development of a low-cost and reliable test for diagnosing inflammatory bowel disease (IBD) and irritable bowel syndrome (IBS), two very distinct diseases that can present with similar symptoms. The assessment of stool samples for the diagnosis of gastro-intestinal diseases is in...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7155/8/2/026001
更新日期:2014-06-01 00:00:00
abstract::Analysis of breath acetone could be useful in the Intensive Care Unit (ICU) setting to monitor evidence of starvation and metabolic stress. The aims of this study were to examine the relationship between acetone concentrations in breath and blood in critical illness, to explore any changes in breath acetone concentrat...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7155/7/3/037102
更新日期:2013-09-01 00:00:00
abstract::The measurement of the peak exhaled breath temperature (EBT) during multiple tidal breaths offers an easy, non-invasive tool for monitoring airway inflammation. Chronic obstructive pulmonary disease (COPD) is linked to airway inflammation, which is further aggravated by exacerbations of the disease. However, the peak ...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7155/8/4/046002
更新日期:2014-09-18 00:00:00
abstract::There have been a number of studies in which metal oxide sensors (MOS) have replaced conventional analytical detectors in gas chromatography systems. However, despite the use of these instruments in a range of applications including breath research the sensor responses (i.e. resistance changes w.r.t. concentration of ...
journal_title:Journal of breath research
pub_type: 杂志文章
doi:10.1088/1752-7163/aa8efe
更新日期:2017-12-06 00:00:00