Semi-volatile Compounds Research Articles

Mass accommodation and gas–particle partitioning in secondary organic aerosols: dependence on diffusivity, volatility, particle-phase reactions, and penetration depth

Abstract. Mass accommodation is an essential process for gas–particle partitioning of organic compounds in secondary organic aerosols (SOA). The mass accommodation coefficient is commonly described as the probability of a gas molecule colliding with the surface to enter the particle phase. It is often applied, however, without specifying if and how deep a molecule has to penetrate beneath the surface to be regarded as being incorporated into the condensed phase (adsorption vs. absorption). While this aspect is usually not critical for liquid particles with rapid surface–bulk exchange, it can be important for viscous semi-solid or glassy solid particles to distinguish and resolve the kinetics of accommodation at the surface, transfer across the gas–particle interface, and further transport into the particle bulk. For this purpose, we introduce a novel parameter: an effective mass accommodation coefficient αeff that depends on penetration depth and is a function of surface accommodation coefficient, volatility, bulk diffusivity, and particle-phase reaction rate coefficient. Application of αeff in the traditional Fuchs–Sutugin approximation of mass-transport kinetics at the gas–particle interface yields SOA partitioning results that are consistent with a detailed kinetic multilayer model (kinetic multilayer model of gas–particle interactions in aerosols and clouds, KM-GAP; Shiraiwa et al., 2012) and two-film model solutions (Model for Simulating Aerosol Interactions and Chemistry, MOSAIC; Zaveri et al., 2014) but deviate substantially from earlier modeling approaches not considering the influence of penetration depth and related parameters. For highly viscous or semi-solid particles, we show that the effective mass accommodation coefficient remains similar to the surface accommodation coefficient in the case of low-volatility compounds, whereas it can decrease by several orders of magnitude in the case of semi-volatile compounds. Such effects can explain apparent inconsistencies between earlier studies deriving mass accommodation coefficients from experimental data or from molecular dynamics simulations. Our findings challenge the approach of traditional SOA models using the Fuchs–Sutugin approximation of mass transfer kinetics with a fixed mass accommodation coefficient, regardless of particle phase state and penetration depth. The effective mass accommodation coefficient introduced in this study provides an efficient new way of accounting for the influence of volatility, diffusivity, and particle-phase reactions on SOA partitioning in process models as well as in regional and global air quality models. While kinetic limitations may not be critical for partitioning into liquid SOA particles in the planetary boundary layer (PBL), the effects are likely important for amorphous semi-solid or glassy SOA in the free and upper troposphere (FT–UT) as well as in the PBL at low relative humidity and low temperature.

A Semivolatile Floral Scent Marks the Shift to a Novel Pollination System in Bromeliads

Perfume flowers (sensu Vogel1) produce intense scents that function both as attractants and as the sole rewards for pollinators. The scent is collected exclusively by male euglossine bees and used during pre-mating behavior.2-5 Perfume flowers have evolved independently in 15 angiosperm families, with over 1,000 reported species across the Neotropical region.6 Members of Cryptanthus (Bromeliaceae) represent a puzzling exception among perfume flowers, as flowers produce nectar and do not emit a noticeable scent yet still attract euglossine males.7 Here, we studied the pollination ecology of Cryptanthus burle-marxii and decode the chemical communication between its flowers and euglossine males. Field observations revealed euglossine males and hummingbirds as potential pollinators. The bees always contacted anthers/stigma of C.burle-marxii while scraping the petals to obtain chemicals, whereas nectar-seeking hummingbirds normally only contacted the anthers. Based on gas chromatography-mass spectrometry/nuclear magnetic resonance analyses of flower scent samples and bioassays, we identified the diterpene copalol as the only floral scent compound triggering scent-gathering behavior in euglossine males. Unlike euglossine-bee-mediated pollination, hummingbird pollination is ancestral in the Cryptanthus clade, suggesting a case of an ongoing pollinator shift8-10 mediated by the evolution of perfume as a reward. Copalol was previously unknown as a floral scent constituent and represents the heaviest and least-volatile compound known to attract euglossine males. Our study provides the first experimental evidence that semivolatile floral compounds can mediate euglossine bee interactions. Male euglossine pollination in other plant species lacking noticeable floral scents11-13 suggests that semivolatile-mediated pollinator attraction is more widespread than currently appreciated.

Advanced mono- and multi-dimensional gas chromatography-mass spectrometry techniques for oxygen-containing compound characterization in biomass and biofuel samples.

A wide variety of biomass, from triglycerides to lignocellulosic-based feedstock, are among promising candidates to possibly fulfill requirements as a substitute for crude oils as primary sources of chemical energy feedstock. During the feedstock processing carried out to increase the H:C ratio of the products, heteroatom-containing compounds can promote corrosion, thus limiting and/or deactivating catalytic processes needed to transform the biomass into fuel. The use of advanced gas chromatography techniques, in particular multi-dimensional gas chromatography, both heart-cutting and comprehensive coupled to mass spectrometry, has been widely exploited in the field of petroleomics over the past 30 years and has also been successfully applied to the characterization of volatile and semi-volatile compounds during the processing of biomass feedstock. This review intends to describe advanced gas chromatography-mass spectrometry-based techniques, mainly focusing in the period 2011-early 2020. Particular emphasis has been devoted to the multi-dimensional gas chromatography-mass spectrometry techniques, for the isolation and characterization of the oxygen-containing compounds in biomass feedstock. Within this context, the most recent advances to sample preparation, derivatization, as well as gas chromatography instrumentation, mass spectrometry ionization, identification, and data handling in the biomass industry, are described.

Chemical Composition, Spatial Homogeneity, and Growth of Indoor Surface Films

Organic films on indoor surfaces are ubiquitous, but details about their composition and growth over timescales less than a month are not fully understood. To address these gaps in understanding, organic film samples in an apartment unit were collected over the course of 17 days using passive samplers and analyzed in a non-targeted manner using direct analysis in real-time mass spectrometry (DART-MS). Overall, the chemical composition observed across various locations within the apartment are very similar. Mass spectra also show clear evidence for the growth of semi-volatile compounds from natural sources and consumer products, such as carboxylic acids and plasticizers. Certain compounds show evidence for equilibration, mostly consistent with surface partitioning models based on octanol-air partition coefficients (Koa). Compounds which have higher molecular weight or larger Koa values tend to equilibrate later, leading to an overall shift in the composition of the film as a function of collection time. Growth rates of film thickness are at least 0.05 nm/day based on a limited number of individually calibrated ions.

Volatilization of polycyclic aromatic hydrocarbons (PAHs) over the North Pacific and adjacent Arctic Ocean: The impact of offshore oil drilling.

Air and seawater samples were collected in 2016 over the North Pacific Ocean (NPO) and adjacent Arctic Ocean (AO), and Polycyclic Aromatic Hydrocarbons (PAHs) were quantified in them. Atmospheric concentrations of ∑15 PAHs (gas+particle phase) were 0.44-7.0ngm-3 (mean=2.3ngm-3), and concentrations of aqueous ∑15 PAHs (dissolved phase) were 0.82-3.7ngL-1 (mean=1.9ngL-1). Decreasing latitudinal trends were observed for atmospheric and aqueous PAHs. Results of diagnostic ratios suggested that gaseous and aqueous PAHs were most likely to be related to the pyrogenic and petrogenic sources, respectively. Three sources, volatilization, coal and fuel oil combustion, and biomass burning, were determined by the PMF model for gaseous PAHs, with percent contributions of 10%, 44%, and 46%, respectively. The 4- ring PAHs underwent net deposition during the cruise, while some 3- ring PAHs were strongly dominated by net volatilization, even in the high latitude Arctic region. Offshore oil/gas production activities might result in the sustained input of low molecular weight 3- ring PAHs to the survey region, and further lead to the volatilization of them. Compared to the gaseous exchange fluxes, fluxes of atmospheric dry deposition and gaseous degradation were negligible. According to the extrapolated results, the gaseous exchange of semivolatile aromatic-like compounds (SALCs) may have a significant influence on the carbon cycling in the low latitude oceans, but not for the high latitude oceans.

Small aromatic hydrocarbons control the onset of soot nucleation

The gas-to-particle transition is a critical and hitherto poorly understood aspect in carbonaceous soot particle formation. Polycyclic Aromatic Hydrocarbons (PAHs) are key precursors of the solid phase, but their role has not been assessed quantitatively probably because, even if analytical techniques to quantify them are well developed, the challenge to adapt them to flame environments are longstanding. Here, we present simultaneous measurements of forty-eight gaseous species through gas capillary-sampling followed by chemical analysis and of particle properties by optical techniques. Taken together, they enabled us to follow quantitatively the transition from parent fuel molecule to PAHs and, eventually, soot. Importantly, the approach resolved spatially the structure of flames even in the presence of steep gradients and, in turn, allowed us to follow the molecular growth process in unprecedented detail. Noteworthy is the adaptation to a flame environment of a novel technique based on trapping semi-volatile compounds in a filter, followed by off-line extraction and preconcentration for quantitative chemical analyses of species at mole fractions as low as parts per billion. The technique allowed for the quantitation of PAHs containing up to 6 aromatic rings. The principal finding is that only one- and two-ring aromatic compounds can account for soot nucleation, and thus provide the rate-limiting step in the reactions leading to soot. This finding impacts the fundamental understanding of soot formation and eases the modeling of soot nucleation by narrowing the precursors that must be predicted accurately.

Female-Based Patterns and Social Function in Avian Chemical Communication.

Much of the growing interest in avian chemical signals has focused on the role of kin recognition or mate attraction, often with an emphasis on males, with uropygial gland secretions perhaps providing information about an individual's identity and quality. Yet, data collected to date suggest sexual dimorphism in uropygial glands and secretions are often emphasized in female, rather than in male birds. That is, when a sexual difference occurs (often during the breeding season only), it is the female that typically exhibits one of three patterns: (1) a larger uropygial gland, (2) a greater abundance of volatile or semi-volatile preen oil compounds and/or (3) greater diversity of preen oil compounds or associated microbes. These patterns fit a majority of birds studied to date (23 of 30 chemically dimorphic species exhibit a female emphasis). Multiple species that do not fit are confounded by a lack of data for seasonal effects or proper quantitative measures of chemical compounds. We propose several social functions for these secretions in female-based patterns, similar to those reported in mammals, but which are largely unstudied in birds. These include: (1) intersexual advertisement of female receptivity or quality, including priming effects on male physiology, (2) intrasexual competition, including scent marking and reproductive suppression or (3) parental behaviors, such as parent-offspring recognition and chemical protection of eggs and nestlings. Revisiting the gaps of chemical studies to quantify the existence of female social chemosignals and any fitness benefit(s) during breeding are potentially fruitful but overlooked areas of future research.

Application of Artificial Neural Network and Response Surface Methodology in Optimization of Cold Fiber Headspace Solid-Phase Microextraction (CF-HS-SPME) for Analysis of 2, 5-Hexandion in Urine Samples

Background: Cold-Fiber Solid-Phase Microextraction (CF-SPME) is often used for the extraction of volatile and semi-volatile compounds from complex matrices. Multivariate statistical optimization techniques can save time and chemicals and thus decrease the analytical cost in comparison with the Single Variable Approach (SVA). Over the past few decades, different beneficial mathematical tools have been developed for the optimization of separation processes. Objectives: In this study, the Artificial Neural Network (ANN) and Response Surface Methodology (RSM) applications were compared for CF-SPME optimization to determine 2, 5-hexandion in urine samples. 2, 5-Hexanedione is a colorless liquid and the main metabolite of n-hexane as a result of occupational exposure. Methods: N-hexane is widely used in the rubber industry, food processing, solvents, and medicinal drugs and has adverse effects such as neurotoxicity on humans. Thus, biological monitoring, analytic methods, and mathematical and statistical techniques concerning 2.5-HD are very important. The RSM and ANN are mathematical and statistical techniques applied for the optimization and process modeling. Designing an experiment based on the Historical Data Design (HDD) of RSM was adopted to evaluate the relationship between independent parameters such as extraction temperature, extraction time, sample volume, and extraction efficiency of 2, 5-hexandion. Results: The models were compared for their predictive ability by the coefficient of determination (R2) and Root Mean Square Error (RSME) based on the train and test dataset. Conclusions: The results were highly significant (P < 0.05) for the optimization of variables. The ANN model had more generalizability than the RSM model. Also, the ANN had higher predictive accuracy.

Method for characterization of volatile organic compounds in the diet of Centris analis (Hymenoptera, Apidae, Centridini) immatures

This study tested three types of Solid-Phase Microextraction fibers in developing a method to extract volatile organic compounds present in the diet of immature Centris analis. Samples were placed in glass vials with metal lids and added with 3g NaCl and 8 ml deionized water. Extraction and characterization were carried out using a Headspace – Solid Phase Microextraction (HS-SPME) with Gas Chromatography – Mass Spectrometry, and the three types of fibers were polydimethylsiloxane (PDMS), divinylbenzene/ carboxen/ polydimethylsiloxane (DVB/CAR/PDMS) and carboxen/ polydimethylsiloxane (CAR/PDMS). Each type of fiber was exposed to volatiles for 30 min and analyzed in a chromatograph Agilent GC-MS equipped with a quadrupole detector (MSD 5977A), containing a HP-5MS (30 m x 0.25 mm x 0.25 µm) column and Helium as the carrier gas (1 ml.min-1). The CAR / PDMS fiber favored the extraction of volatile compounds to semi-volatile compounds, followed by DVB / CAR / PDMS, while PDMS presented a lower number of extracted compounds, which can be attributed to its apolar nature. The volatile compounds identified in the diet included alcohols, aldehydes, esters, ketones, and terpenes. The SPME technique has proven effective in the extraction of volatile organic compounds from immature of Centris analis diet, being the CAR/PDMS the most suitable fiber for this.

Authentication of strawberry tree (Arbutus unedo L.) honeys from southern Europe based on compositional parameters and biological activities

Strawberry-tree (Arbutus unedo L.) honey is expensive and difficult to characterize by melissopalinology. This study aimed to authenticate strawberry-tree (A. unedo L.) honeys from southern Europe, determining arbutin, groups of polyphenols, volatile and semivolatile compounds, as well as biological activities such as trolox equivalent antioxidant capacity, antioxidant activities against both hydroxyl (AOA) and superoxide radicals (SRS), oxygen radical absorbance capacity, anti-inflammatory activity, and antimicrobial activity against 7 microorganisms (Escherichia coli, Streptococcus mutans, Staphylococcus aureus, Aspergillus flavus, Aspergillus niger, Fusarium sp., and Penicillium commune). Arbutin, analyzed using HPLC-UV, was quantified in 83% of the samples. Polyphenols' contents were high. Norisoprenoids and benzene derivatives were the major compounds determined using gas chromatography-mass spectrometry. Theobromine was detected in 67% of samples. 2,6,6-Trimetyl-4-oxo-2-cyclohexen-1-carboxaldehyde, 3,4,5 trimethylphenol and 2-hydroxycyclopent-2-en-1-one were proposed as potential strawberry-tree floral markers. Antioxidant and anti-inflammatory activities were significant. Honeys’ extracts showed higher AOA and SRS, and better antimicrobial activities than the honeys. This study highlights the potential of strawberry-tree honeys and/or their phenolic extracts for food, pharmaceutical and cosmetic uses.

Molecular characterization and optical properties of primary emissions from a residential wood burning boiler

Modern small-scale biomass burners have been recognized as an important renewable energy source because of the economic and environmental advantages of biomass over fossil fuels. However, the characteristics of their gas and particulate emissions remain incompletely understood, and there is substantial uncertainty concerning their health and climate impacts. Here, we present online measurements conducted during the operation of a residential wood-burning boiler. The measured parameters include gas and particle concentrations, optical absorption and chemical characteristics of gases and particles. Positive matrix factorization was performed to analyze data from a high-resolution time-of-flight chemical ionization mass spectrometer (HR-ToF-CIMS) equipped with a filter inlet for gases and aerosols (FIGAERO). Six factors were identified and interpreted. Three factors were related to the chemical composition of the fuel representing lignin pyrolysis products, cellulose/hemicellulose pyrolysis products, and nitrogen-containing organics, while three factor were related to the physical characteristics of the emitted compounds: volatile compounds, semi-volatile compounds, and filter-derived compounds. An ordinal analysis was performed based on the factor fractions to identify the most influential masses in each factor, and by deconvoluting high-resolution mass spectra fingerprint molecules for each factor were identified. Results from the factor analysis were linked to the optical properties of the emissions, and lignin and cellulose/hemicellulose pyrolysis products appeared to be the most important sources of brown carbon under the tested burning conditions. It is concluded that the emissions from the complex combustion process can be described by a limited set of physically meaningful factors, which will help to rationalize subsequent transformation and tracing of emissions in the atmosphere and associated impacts on health and climate.

Antioxidant activity and GC-MS profile of Conyza bonariensis L. leaves extract and fractions

The 2,2-diphenyl-1-picrylhydrazyl (DPPH), ferric reducing power (FRAP), and semivolatile compounds of Conyza bonariensis L. leave extract and fractions are discussed. A methanolic crude extract was obtained through maceration, and subsequently, n-hexane, chloroform, and ethyl acetate fractions were collected using a solvent-solvent partition. Total phenols, flavonoids, and antioxidant activity assays were performed in an ultraviolet-visible (UV-Vis) spectrophotometer, and the results were expressed as Gallic Acid, Quercetin, and Trolox equivalents respectively. The findings achieved indicate that ethyl acetate fraction showed the highest DPPH radical scavenging capacity (90.69±3.16%) at 500 µg mL-1, and reduced the ferric tripyridyltriazine complex (Fe3+-TPTZ) with values between 19.68 and 2,355.37 mg Trolox equivalent (TE) g-1. It was identified 28 phytoconstituents through Gas chromatography-mass spectrometry (GC-MS). The scavenging activity of ethyl acetate fraction could be correlated mostly to the presence of eugenol, trans-isoeugenol, lucenin-2, methyl salicylate, and syringic acid. This study reveals that the ethyl acetate fraction could be used as a good source of antioxidants for health benefits.

Effects of atmospheric aging processes on in vitro induced oxidative stress and chemical composition of biomass burning aerosols

Biomass burning (BB) has an important impact on local/regional air quality and human health in China, but most previous studies overlooked the influence of atmospheric aging processes on cytotoxicity and chemical composition of BB aerosols. In this study, we combined a combustion chamber and an oxidation flow reactor to generate fresh and aged BB PM2.5. Human bronchial epithelial BEAS-2B cells were exposed to PM2.5 preparation for 24 h, and then determined for particle-induced reactive oxygen species (ROS) in vitro. The particle-induced ROS production increased by 11 %–64 % after two days of aging, suggesting an enhancement of in vitro-induced oxidative stress (OS) of aged BB particles. Chemical analysis showed that organic matter (OM) was the dominant component with no changes in relative abundance for the fresh and aged BB particles. Organic polycyclic aromatic compounds and some metals showed strong correlations with ROS in fresh particles, indicating the important effects of these harmful components on the OS of fresh BB aerosols. However, such correlations were not found for the aged particles, which is possibly related to the loss of non- or low-toxic semivolatile compounds and the formation of secondary harmful OM (such as some N-containing organic compounds) during the atmospheric aging processes.

An Optimization of Liquid-Liquid Extraction of Urinary Volatile and Semi-Volatile Compounds and Its Application for Gas Chromatography-Mass Spectrometry and Proton Nuclear Magnetic Resonance Spectroscopy.

Urinary volatile compounds (VCs) have been recently assessed for disease diagnoses. They belong to very diverse chemical classes, and they are characterized by different volatilities, polarities and concentrations, complicating their analysis via a single analytical procedure. There remains a need for better, lower-cost methods for VC biomarker discovery. Thus, there is a strong need for alternative methods, enabling the detection of a broader range of VCs. Therefore, the main aim of this study was to optimize a simple and reliable liquid–liquid extraction (LLE) procedure for the analysis of VCs in urine using gas chromatography-mass spectrometry (GC-MS), in order to obtain the maximum number of responses. Extraction parameters such as pH, type of solvent and ionic strength were optimized. Moreover, the same extracts were analyzed using Proton Nuclear Magnetic Resonance Spectroscopy (1H-NMR), to evaluate the applicability of a single urine extraction for multiplatform purposes. After the evaluation of experimental conditions, an LLE protocol using 2 mL of urine in the presence of 2 mL of 1 M sulfuric acid and sodium sulphate extracted with dichloromethane was found to be optimal. The optimized method was validated with the external standards and was found to be precise and linear, and allowed for detection of >400 peaks in a single run present in at least 50% of six samples—considerably more than the number of peaks detected by solid-phase microextracton fiber pre-concentration-GC-MS (328 ± 6 vs. 234 ± 4). 1H-NMR spectroscopy of the polar and non-polar extracts extended the range to >40 more (mainly low volatility compounds) metabolites (non-destructively), the majority of which were different from GC-MS. The more peaks detectable, the greater the opportunity of assessing a fingerprint of several compounds to aid biomarker discovery. In summary, we have successfully demonstrated the potential of LLE as a cheap and simple alternative for the analysis of VCs in urine, and for the first time the applicability of a single urine solvent extraction procedure for detecting a wide range of analytes using both GC-MS and 1H-NMR analysis to enhance putative biomarker detection. The proposed method will simplify the transport between laboratories and storage of samples, as compared to intact urine samples.

Analyses of Skin Secretions of Vipera ammodytes (Linnaeus, 1758) (Reptilia: Serpentes), with Focus on the Complex Compounds and Their Possible Role in the Chemical Communication.

Snakes rely heavily on chemical cues when foraging, searching for mates, etc. Snakes’ sex attractiveness pheromones comprise mainly heavy, semi-volatile compounds such as ketones. Here we investigated the composition of skin secretions of adult Vipera ammodytes (Linnaeus, 1758) individuals. The samples were analyzed by gas chromatography/mass spectrometry and the identification of the compounds was performed using commercial mass spectral libraries and retention times. The relative concentrations of all detected compounds were tested for significant differences between (1) male vs. female live individuals, (2) shed skin vs. live individuals, and (3) pre-reproductive vs. reproductive live individuals. We detected fifty-nine compounds of which six were ketones. Two ketones (2-pentacosanone and 2-heptacosanone) were present in many of the samples and thus may have an important role in the V. ammodytes chemical communication. We did not find significant differences between the relative concentrations of the compounds between male and female individuals (only three compounds are exceptions). Significant differences were found between extracts from shed skins and live individuals and between live pre-reproductive individuals and live reproductive individuals. The results of the study suggest that chemical communication in V. ammodytes involves less compounds in comparison to the known literature data for other species.

Estimation of Dietary Exposure to Contaminants Transferred from the Packaging in Fatty Dry Foods Based on Cereals.

Food packaging has received special attention from the food safety standpoint since it could be a potential source of contamination through the migration of chemical substances from the packaging material into food. The assessment of the exposure through the diet to these contaminants from food packaging is necessary. In this work, an estimation of dietary exposure of the young Spanish population (1–17 years) to target chemicals from packaging for fatty dried foods based on cereals was assessed. For this purpose, a gas chromatography coupled to mass spectrometry (GC–MS) method was developed for screening of volatile and semivolatile compounds, potential migrants from the packaging. Then, this technique was used to quantify 8 target analytes, which were previously identified in the packaging (including phthalates, acetyl tributyl citrate (ATBC), butylated hydroxytoluene (BHT) and octocrylene), in composite food samples of fatty cereals prepared according to the consumption data for different age groups. Among the phthalates, exposure to diethyl phthalate (DEP) was the highest for the three groups considered (0.0761–0.545 µg/kg body weight/day), followed by bis(2-ethylhxyl)phathalate (DEHP), while the lowest mean intake was found for di-n-octyl phathalate (DNOP; 0.00463–0.0209 µg/kg body weight/day). The estimated dietary exposures did not exceed for any of the analytes the corresponding established tolerable daily intakes.

Neighbourhood-scale dispersion of traffic-induced ultrafine particles in central London: WRF large eddy simulations

Traffic-generated ultrafine particles (UFPs) in the urban atmosphere have a high proportion of their composition comprised of semi-volatile compounds (SVOCs). The evaporation/condensation processes of these SVOCs can alter UFP number size distributions and play an important role in determining the fate of UFPs in urban areas. The neighbourhood-scale dispersion (over distances < 1 km) and evolution of traffic-generated UFPs for a real-world street network in central London was simulated by using the WRF-LES model (the large eddy simulation mode of the Weather Research and Forecasting modelling system) coupled with multicomponent microphysics. The neighbourhood scale dispersion of UFPs was significantly influenced by the spatial pattern of the real-world street emissions. Model output indicated the shrinkage of the peak diameter from the emitted profile to the downwind profile, due to an evaporation process during neighbourhood-scale dispersion. The dilution process and the aerosol microphysics interact with each other during the neighbourhood dispersion of UFPs, yielding model output that compares well with measurements made at a location downwind of an intense roadside source. The model captured the total SVOC concentrations well, with overestimations for gas concentrations and underestimations for particle concentrations, particularly of the lighter SVOCs. The contribution of the intense source, Marylebone Road (MR) in London, to concentrations at the downwind location (as estimated by a model scenario with emissions from MR only) is comparable with that of the rest of the street network (a scenario without emissions from MR), implying that both are important. An appreciable level of non-linearity is demonstrated for nucleation mode UFPs and medium range carbon SVOCs at the downwind receptor site.

Complementary chemical characterization of distillates obtained from industrial hemp hurds by thermal processing

This study focused on spectroscopic characterization of slow pyrolysis distillates from three different hemp hurd variates of industrial hemp (Cannabis sativa L). Raw distillates were collected at drying, torrefaction and pyrolysis stage of the slow pyrolysis process starting from room temperature up to the maximum operating temperature of 350 °C. Complementary chemical characterization of the hemp hurd distillate fractions was achieved using Fourier transform infrared (FTIR) spectroscopy, 1D and 2D NMR spectroscopy, comprehensive two-dimensional gas chromatography-mass spectrometry (2D GC–MS) and liquid chromatography–high resolution mass spectrometry (LC–HRMS). These analyses provided information on the concentration of main chemical constituents of distillates, detected valuable, volatile, semivolatile and nonvolatile compounds and their chemical nature as indicated by functional groups. This study reveals the possibility of optimizing the use of hemp hurds as high-value products by utilizing slow pyrolysis for biochar and further processing for distillates.

GC-MS qualitative analysis of the volatile, semivolatile and volatilizable fractions of soil evidence for forensic application: A chemical fingerprinting

This paper proposes a GC-MS analytical method that can be used in forensic investigations, for comparative or provenance studies of soils with the aim to reconnect the evidence to their origin. The volatile, semi-volatile and volatilizable compounds present in soil samples of different sources have been extracted and qualitatively analyzed by GC-MS. The different fractions were extracted by ultrasonic assisted extraction (UAE), and the volatilizable compounds were derivatized by BSTFA-TMCS as silylating agent. Sixty-five soil samples from different locations in northern Italy were collected, analyzed and a GC-MS “fingerprint database” has been created in order to easily access the data for the unknown soil sample provenance obtained with the same procedure and GC apparatus. With this purpose, the origin of blind samples, chosen randomly from those collected, was identified based on a qualitative comparison of the MS chromatographic profiles, which obviates the need for quantitative analyses.

Gas Chromatography-Mass Spectrometry (GC-MS) Analysis of Ajwain (Trachyspermum ammi) Seed Extract

The objectives of this research were to determine the chemical composition of the extract of Trachyspermum ammi L. seeds by using gas chromatography-mass spectrometry analysis (GC-MS). The GC-MS is a matchless method for the study and measuring quantity of organic volatile and semi-volatile compounds. Gas chromatography is employed to separates mixtures into individual components employing a temperature-controlled capillary column. Mass spectrometry is utilized to recognize a variety of components from their mass spectra. In the present study, volatile/ semi-volatile compounds present in Ajwain seed extract were analyzed. Ajwain seed extract is extracted by soxhlet extraction method and then analyzed by GC-MS. Total of nine compounds were found and quantified in this study. The major bioactive compounds in Ajwain seed extract are 3,5-dimethylanisole (83.19%), 6-octadecenoic acid, methyl ester, (Z)-, 7-octadecenoic acid, methyl ester (7.42%), and 2-cyclohexyl-2,5-cyclohexadiene-1,4-dione, 4-oxime (3.01%).