Current data processing methods and reporting standards for untargeted analysis of volatile organic compounds using direct mass spectrometry: a systematic review.

INTRODUCTION: Untargeted direct mass spectrometric analysis of volatile organic compounds has many potential applications across fields such as healthcare and food safety. However, robust data processing protocols must be employed to ensure that research is replicable and practical applications can be realised. User-friendly data processing and statistical tools are becoming increasingly available; however, the use of these tools have neither been analysed, nor are they necessarily suited for every data type. OBJECTIVES: This review aims to analyse data processing and analytic workflows currently in use and examine whether methodological reporting is sufficient to enable replication. METHODS: Studies identified from Web of Science and Scopus databases were systematically examined against the inclusion criteria. The experimental, data processing, and data analysis workflows were reviewed for the relevant studies. RESULTS: From 459 studies identified from the databases, a total of 110 met the inclusion criteria. Very few papers provided enough detail to allow all aspects of the methodology to be replicated accurately, with only three meeting previous guidelines for reporting experimental methods. A wide range of data processing methods were used, with only eight papers (7.3%) employing a largely similar workflow where direct comparability was achievable. CONCLUSIONS: Standardised workflows and reporting systems need to be developed to ensure research in this area is replicable, comparable, and held to a high standard. Thus, allowing the wide-ranging potential applications to be realised.

Photodissociation spectroscopy of N2O+ in the ion storage ring RICE.

The A2Σ+-X2Π electronic transition of the nitrous oxide cation, N2O+, was measured via photodissociation spectroscopy in a cryogenic electrostatic ion storage ring. Rotationally resolved spectra of the N-O stretching vibrational sequence were obtained by detecting neutral N fragments produced via N2O+ → NO+ + N predissociation channels. A new set of molecular constants was determined for the high-lying vibrational levels of the A2Σ+ state.

Direct analysis of volatile organic compounds in foods by headspace extraction atmospheric pressure chemical ionisation mass spectrometry.

RATIONALE: The rapid screening of volatile organic compounds (VOCs) by direct analysis has potential applications in the areas of food and flavour science. Currently, the technique of choice for VOC analysis is gas chromatography/mass spectrometry (GC/MS). However, the long chromatographic run times and elaborate sample preparation associated with this technique have led a movement towards direct analysis techniques, such as selected ion flow tube mass spectrometry (SIFT-MS), proton transfer reaction mass spectrometry (PTR-MS) and electronic noses. The work presented here describes the design and construction of a Venturi jet-pump-based modification for a compact mass spectrometer which enables the direct introduction of volatiles for qualitative and quantitative analysis. METHODS: Volatile organic compounds were extracted from the headspace of heated vials into the atmospheric pressure chemical ionization source of a quadrupole mass spectrometer using a Venturi pump. Samples were analysed directly with no prior sample preparation. Principal component analysis (PCA) was used to differentiate between different classes of samples. RESULTS: The interface is shown to be able to routinely detect problem analytes such as fatty acids and biogenic amines without the requirement of a derivatisation step, and is shown to be able to discriminate between four different varieties of cheese with good intra and inter-day reproducibility using an unsupervised PCA model. Quantitative analysis is demonstrated using indole standards with limits of detection and quantification of 0.395 µg/mL and 1.316 µg/mL, respectively. CONCLUSIONS: The described methodology can routinely detect highly reactive analytes such as volatile fatty acids and diamines without the need for a derivatisation step or lengthy chromatographic separations. The capability of the system was demonstrated by discriminating between different varieties of cheese and monitoring the spoilage of meats.

Regional and global left ventricular function following a simulated 5 km race in sports-trained adolescents.

The effects of a short, high-intensity bout of exercise on cardiac systolic and diastolic function are not well understood in adolescent athletes. Consequently, the aims of the study were to evaluate global left ventricular (LV) systolic and diastolic function, as well as segmental wall motion responses (cardiac strain), prior to as well as 45 and 225 min following a simulated 5 km cross-country race. Twenty trained, adolescent males (age: 15.2 ± 0.7 years) volunteered for exercise testing. LV fractional shortening and the ratio of early (E) and late (A) peak flow velocities reflected global systolic and diastolic function, respectively. Peak longitudinal mitral annular septal tissue velocities were also determined during systole and diastole. Longitudinal strain (ε) and strain rates were determined across the LV. LV fractional shortening was significantly (P < 0.05) higher at 225 min post-race (37.6 ± 5.8%) compared to pre-race (34.5 ± 4.7%) and 45 min post-race (34.9 ± 5.4 %). This difference was abolished after adjusting for post-race heart rates. There was a significant (P < 0.05) decrease in the E:A ratio at both 45 min (2.04 ± 0.57) and 225 min post-race (2.20 ± 0.66) compared to the pre-race value (2.80 ± 0.68). When these data were adjusted for post-race heart rates, these pre-post-race differences in E:A ratio were abolished. There were no significant alterations in either tissue Doppler velocities or longitudinal ε. The evidence suggests that a 5 km race does not lead to any significant post-exercise attenuation in global or regional LV systolic and diastolic function in trained adolescents.

Odorous emissions of synthetic turf and its relationship with local communities.

Synthetic turf has been a mainstay of field sports and local communities for decades, and in that time, has faced both community and government pressure to ensure its safety and fitness for purpose. Considerable research and regulations have been applied to synthetic turf with regards to its safety, construction, potential toxicity, sports impact, as well as environmental considerations. However, very little attention has been paid to reports of odorous impacts from synthetic turf fields. This is problematic as odours are both a source of most complaints by communities towards other industries, as well as the fact that synthetic turf has a unique placement within communities themselves. It is wholly possible that the concerns surrounding synthetic turf are being modulated by the odours that the fields themselves produce through previously identified psychological mechanisms. As a result, ensuring good standards for synthetic turf with regards to odorous emissions should be benchmarked for community acceptability. This review investigates prior research into synthetic turf with regards to identified volatile organic compounds emitted, as well as proposing the means by which community stakeholders engage with synthetic turf, as well as how they should be consulted. From here, this review provides trajectories for future research within this space, and how regulatory bodies should address potential issues. This research space is currently in its infancy and therefore information relating to synthetic turf odour factors must be carefully considered.

Inspiratory flow resistive loading improves respiratory muscle function and endurance capacity in recreational runners.

The purpose of this study was to assess the efficacy of inspiratory flow resistive loading (IFRL) on respiratory muscle function, exercise performance and cardiopulmonary and metabolic responses to exercise. Twenty-four recreational road runners (12 male) were randomly assigned from each gender into an IFRL group (n=8) and sham-IFRL group (n=8), which performed IFRL for 6 weeks, or a control group (n=8). Strength (+43.9%Delta), endurance (+26.6%Delta), maximum power output (+41.9%Delta) and work capacity (+38.5%Delta) of the inspiratory muscles were significantly increased (P<0.05) at rest following the study period in IFRL group only. In addition, ventilation (-25.7%Delta), oxygen consumption (-13.3%Delta), breathing frequency (-11.9%Delta), tidal volume (-16.0%Delta), heart rate (HR) (-13.1%Delta), blood lactate concentration (-38.9%Delta) and the perceptual response (-33.5%Delta) to constant workload exercise were significantly attenuated (P<0.05), concomitant with a significant improvement (P<0.05) in endurance exercise capacity (+16.4%Delta) during a treadmill run set at 80% VO2max in IFRL group only. These data suggest that IFRL can alter breathing mechanics, attenuate the oxygen cost, ventilation, HR, blood lactate and the perceptual response during constant workload exercise and improve endurance exercise performance in recreational runners.

Comparative effects of caffeine and albuterol on the bronchoconstrictor response to exercise in asthmatic athletes.

The main aim of this study was to evaluate the comparative and additive effects of caffeine and albuterol (short-acting beta (2)-agonist) on the severity of EIB. Ten asthmatic subjects with EIB (exercise-induced bronchoconstriction) participated in a randomized, double-blind, double-dummy crossover study. One hour before an exercise challenge, each subject was given 0, 3, 6, or 9 mg/kg of caffeine or placebo mixed in a flavored sugar drink. Fifteen minutes before the exercise bout, an inhaler containing either albuterol (180 microg) or placebo was administered to each subject. Pulmonary function tests were conducted pre- and post-exercise. Caffeine at a dose of 6 and 9 mg/kg significantly reduced (p<0.05) the mean maximum % fall in post-exercise FEV (1) to -9.0+/-9.2% and -6.8+/-6.5% respectively compared to the double-placebo (-14.3+/-11.1%) and baseline (-18.4+/-7.2%). There was no significant difference (p>0.05) in the post-exercise % fall in FEV (1) between albuterol ( PLUS CAFFEINE PLACEBO) (-4.0+/-5.2%) and the 9 mg/kg dose of caffeine (-6.8+/-6.5%). Interestingly, there was no significant difference (p>0.05) in the post-exercise % fall in FEV (1) between albuterol ( PLUS CAFFEINE PLACEBO) (-4.0+/-5.2%) and albuterol with 3, 6 or 9 mg/kg of caffeine (-4.4+/-3.8, -6.8+/-5.6, -4.4+/-6.0% respectively). Similar changes were observed for the post-exercise % fall in FVC, FEF (25-75%) and PEF. These data indicate that moderate (6 mg/kg) to high doses (9 mg/kg) of caffeine provide a significant protective effect against EIB. It is feasible that the negative effects of daily use of short-acting beta (2)-agonists by asthmatic athletes could be reduced simply by increasing caffeine consumption prior to exercise.

Molecular mechanism of sweet taste: relationship of hydrogen bonding to taste sensitivity for both young and elderly.

Taste detection thresholds for 11 sweeteners varying widely in chemical structure were determined for young and elderly subjects. The rank orders of the thresholds for young and elderly were highly correlated (Spearman's rho=0.976) although the thresholds were 2.72 times higher on the average for the elderly when compared with the young. This decreased sensitivity was statistically highly significant, p=0.000266. Sweeteners with the lowest detection thresholds tended to have the greatest number of units (AH-B systems) capable of intermolecular hydrogen bonding. In addition, use of the method of magnitude estimation with 10 sweeteners revealed that the elderly perceived less growth in intensity with increasing concentration than young subjects. The slopes of the psychophysical functions relating concentration and perceived intensity were flatter in all cases for elderly subjects; the mean ratio, slope(young)/slope(elderly), was 2.06. The largest relative decline in slope was found for those stimuli with the greatest number of possible AH-B types, suggesting that the possibilities for concerted intermolecular hydrogen bonding may decline with age. If the elderly compensate for their diminished taste acuity with increased consumption, they may constitute a population with higher than average risk of any adverse dose-related biological effects of artificial sweeteners.

Structural functions of the sweet pharmacophore.

The relative sweetness, onset times, and durations of response of D-glucose, D-xylose, D-quinovose, D-galactose, L-arabinose, and D-fucose were determined at four temperatures. The results can be interpreted by simple concepts of intramolecular hydrogen bonding which indicate that the so-called gamma-function of the tripartite AH,B, gamma sweet pharmacophore plays little or no part in sugar sweetness. Probably the Lemieux effect (intramolecular hydrogen bonding between the hydroxymethyl substituent and the 4-hydroxy group) is of overriding importance in determining sugar sweetness, and the separate features of intensity and time of response indicate distinct functions of chemoreception. The absence of a gamma-function in simple hydrophilic molecules such as glucose has already been emphasized. This function distinguishes them from the artificial sweetners such as saccharin, which may be 500 times or more sweeter than sucrose, depending on their stereostructure and lipophilicity.

Multiple receptor sites mediate sweetness: evidence from cross adaptation.

The method of cross adaptation was implemented to determine whether only one type of receptor site mediates the perception of sweetness, or whether more than one such type exists. Fourteen stimuli, seven artificial sweeteners varying widely in chemical structure as well as seven sugars, were cross adapted with one another. When a sugar was employed as the adapting stimulus, a consistent reduction in the intensity of the test solution's sweetness was found. However, the result of the cross adaptation when the adapting stimulus was an artificial sweetener was unpredictable; it led not only to a reduction but, in some cases, to an enhancement or no change in the test solution's intensity, depending on its identity. In previous investigations, enhancements have been explained through the existence of a water taste. Since this explanation is insufficient to account for the enhancement effects found in this study, it appears that cross adaptation does not always occur between sweet-tasting compounds. For this reason, it is concluded that more than one receptor mechanism may be responsible for the perception of the sweet quality.

A simulation of the effects of temperature on hippocampal neurons.

We have developed a model to predict the effects of temperature on the electrical activity of a hippocampal pyramidal cell. Four populations of membrane channels in the pyramidal cell were simulated. Equations for current through these ion channels are similar to those first developed by Hodgkin and Huxley for Na+ and K+ channels in the squid axon and more recently extended by Traub to include not only these channel types but, in addition, Ca2+ and Ca2+ mediated K+ channels in hippocampal cells. Voltage- and/or concentration-dependent rate functions are used to describe the kinetic behavior of each population of channels. A temperature-dependent term is included for each rate function to simulate the effect of changing temperature on neural activity. Model simulations correspond to experimental data over a range of temperature from 40 degrees C to 35 degrees C.

Comparative effects of a high-intensity interval warm-up and salbutamol on the bronchoconstrictor response to exercise in asthmatic athletes.

Approximately half of all asthmatics become refractory to exercise-induced bronchoconstriction (EIB) with repeated challenges. Exercise refractoriness has been utilized by asthmatic athletes to reduce the bronchoconstrictor response to exercise prior to competition, and this has led to the observation that some asthmatic athletes can "run through" their asthma. The main aim of this study was to investigate the efficacy of short high-intensity, repeated warm-ups compared with salbutamol (a commonly used inhaled beta (2)-agonist) on the severity of EIB. Eight moderately trained (.VO(2peak), 51.9 +/- 2.3 ml . kg (-1) . min (-1)) recreational asthmatic athletes with documented EIB were tested under 4 experimental conditions: 1) control (CON) condition; 2) an interval warm-up (WU) consisting of 8 x 30-sec runs at peak treadmill speed, with 45-sec recovery between each sprint; 3) inhaling 200 microg of salbutamol (Ventolin, GlaxoSmithKline, Uxbridge, Middlesex, U.K.) (IH); and 4) combining both the WU and IH session. All 4 experimental sessions were followed by an exercise challenge test (85-90 % predicted maximum heart rate for 8 min). Pulmonary function was measured pre-exercise and at 1, 5, 10, 15 min postexercise. The mean maximum percent fall in pre- to postexercise forced expiratory volume in 1-sec (FEV (1)) for all 8 asthmatic subjects during the EIB screening test (CON session) was - 18.25 +/- 4.01 %. The mean maximum percent decrease in postexercise FEV (1) significantly decreased (p < 0.05) to only - 9.1 +/- 0.6 % following the WU condition, which is below the EIB diagnostic threshold of a 10 % fall in postexercise FEV (1). The IH and WU + IH condition resulted in a substantial postexercise bronchodilation as shown by a significant increase (p < 0.05) in the mean maximum percent change in postexercise FEV (1) following the IH (+ 8.9 +/- 6.1 %) and WU + IH (+ 15.2 +/- 4.6 %) condition. Similar changes as a result of experimental condition were observed for FEF (25-75 %). These data indicate that repeated high-intensity warm-ups can lessen the bronchoconstrictor response to exercise. In addition, combining the interval warm-up with salbutamol prior to exercise resulted in substantial bronchodilation and conferred a greater protective effect against developing EIB than either intervention alone.

Dietary salt alters pulmonary function during exercise in exercise-induced asthmatics.

Epidemiological and experimental studies have suggested that dietary salt may play a role in airway responsiveness. We have previously shown that a low salt diet improves and a high salt diet exacerbates post-exercise pulmonary function in individuals with exercise-induced asthma. The aim of this study was to determine the influence of both elevated and restricted salt diets on pulmonary function during exercise in individuals with exercise-induced asthma. Nine men and six women participated in this double-blind, crossover study. The participants entered the study on their normal salt diet and were placed on either a low or high salt diet for 2 weeks. Each diet was randomized, with a 1 week washout period between diets before crossing over to the alternative diet for 2 weeks. The participants underwent treadmill testing at 85% of their age-predicted heart rate on the normal salt diet and at the end of each treatment period. Pulmonary function was assessed during exercise by arterial saturation (ear oximetry) and indirect calorimetry. Twenty-four hour urine collections confirmed compliance with the diets. Arterial saturation was reduced on the high and improved on the low salt diet at higher exercise intensities. Tidal volume and frequency selection during exercise varied with the diets, with a higher tidal volume and lower frequency on the high salt diet, but a lower tidal volume and higher frequency on the low salt diet. This suggested greater airway resistance during the high salt diet. In conclusion, the low salt diet improved and the high salt diet exacerbated pulmonary function during exercise in individuals with exercise-induced asthma. The mechanism of action remains unclear.

Streptozotocin-induced type 1 diabetes mellitus alters the morphology, secretory function and acyl lipid contents in the isolated rat parotid salivary gland.

Diabetes mellitus (DM) is associated with numerous conditions including hypo-secretion of digestive enzymes. This study investigated the morphology, secretory function (alpha-amylase release) and acyl lipid contents in the isolated parotid gland of STZ-induced diabetic and age-matched control rats in order to provide insights into diabetes-induced salivary insufficiency. The techniques employed included light microscopy, colourimetric and gas chromatography (GC) analysis, respectively. Diabetes mellitus was induced in adult male Wistar rats by a single intraperitoneal (IP) injection of streptozotocin (STZ) (60 mg per kg body weight). Control animals were injected with a similar volume of citrate buffer. The animals were tested for DM 4 days after STZ injection and 2 months later when they were humanely killed for the experiment. The morphological results showed diabetic parotid glands to be extensively infiltrated with lipid droplets of various magnitudes, whereas glands from control animals display normal structure with the absence of lipid droplets. The analysis of parotid secretory function revealed a significant (p < 0.05) dose-dependent decrease in alpha-amylase release in response to noradrenaline (NA) in STZ-treated glands when compared to age-match control parotid glands. Furthermore, the levels of acyl lipids (16:0, 16:1, 18:0 and 18:1) in diabetic parotid glands was significantly (p < 0.01) reduced compared to control glands, along with a reduced ratio of 16:1/16:0. The results indicate DM can elicit changes in the morphology, secretory function and acyl fatty acid quantity in the isolated rat parotid gland.

Comparison of the amplified Mycobacterium tuberculosis (MTB) direct test, Amplicor MTB PCR, and IS6110-PCR for detection of MTB in respiratory specimens.

Several nucleic acid amplification techniques (NAAT) have been developed for rapid and direct detection of Mycobacterium tuberculosis (MTB) from clinical specimens. This study compared the performances of the Gen-Probe Amplified MTB Direct Test (AMDT), Roche Amplicor MTB PCR test, and an IS6110-PCR assay with acid-fast smear and culture in the detection of MTB from 428 respiratory specimens from 259 patients. Patients' charts were reviewed for clinical correlation. Of 98 specimens that were clinically positive for MTB, acid-fast smear was positive in 50% of cases, culture in 93%, IS6110-PCR in 83%, AMDT in 84%, and Amplicor MTB PCR in 80%. Of 337 specimens that were negative for MTB, 117 (35%) were positive for nontuberculous mycobacteria. Specificities were as follows: smear, 89%; culture, 100%; IS6110-PCR, 99%; AMDT, 98%; and Amplicor MTB PCR, 96%. The accuracies of the tests were 80%, 98%, 96%, and 92%, respectively. MTB culture-positive specimens that were smear-negative were detected by AMDT and IS6110-PCR in 77% of cases and by Amplicor MTB PCR in 70%. NAAT was less sensitive than was culture for detection of MTB, but all these techniques had acceptable accuracy and were completed within hours. NAAT may be useful for rapid screening of respiratory specimens to distinguish MTB from nontuberculous mycobacteria infection in order to isolate patients.