Chemical Characterization Research Articles

Reveal the pharmacodynamic substances and mechanism of an edible medicinal plant Rhodiola crenulate in DSS-induced colitis through plasma pharmacochemistry and metabolomics

Rhodiola crenulate is the edible medicinal herbal medicine widely used for altitude sickness in China. Interestingly, our previous work has found that R. crenulate extract (RCE) could significantly improve the pathology associated with dextran sulfate sodium-induced colitis. Thus, the current research aims to reveal the pharmacodynamic material basis of RCE, as well as its mechanism against colitis. The chemical characterization of RCE was performed by UHPLC-HR-MS, through which a total of 88 constituents were identified. Meanwhile, our results also found 29 constituents absorbed into blood and 8 metabolized absorbable compounds. The decreased flavonoids prototype and the elevated sulfated products of phenols were observed under pathophysiological conditions of colitis. The metabolomics study revealed that colitis caused the alternation of fatty acid metabolism, steroid hormone biosynthesis and bile acid metabolism. Correspondingly, RCE could prevent colitis by improving fatty acid metabolism and secondary bile acid metabolism.

Synthesis, Chemical Characterization and Antibacterial Activity of Some Novel Triazole Substituted 5-Oxo-Imidazoline Derivatives

5-oxo-imidazoline rings have been reported to possess various biological activities such as antibacterial, anticancer, antifungal, and anthelmintic activities. These activities also include anticonvulsant, and anthelmintic. These observations and findings prompted to synthesize the novel triazolo substituted 5-oxo-imidazoline derivatives. In the present investigation, a series of 10 new 1-trazolyl-5-oxo-imidazolinones were synthesized in good yield by using appropriate synthetic methods and have been established on the basis of their M.P., TLC, FT-IR, 1H-NMR, 13C-NMR data. Also, all the compounds were evaluated for the possible antibacterial activity by cup-plate agar diffusion method by measuring % zone of inhibition. Streptomycin at the concentration of 50?g/ml was used as standard drug. Of all the tested compounds, A6 exhibited significantly high potency against the various gram positive and gram negative organisms used in the investigation.

Chemical and Electrochemical Characterization of Hot-Pressed Li6PS5Cl Solid State Electrolyte: Operating Pressure-Invariant High Ionic Conductivity.

Sulfide solid state electrolytes (SSE) are among the most promising materials in the effort to replace liquid electrolytes, largely due to their comparable ionic conductivities. Among the sulfide SSEs, Argyrodites (Li6PS5X, X=Cl, Br, I) further stand out due to their high theoretical ionic conductivity (~1×10-2 S cm-1) and interfacial stability against reactive metal anodes such as lithium. Generally, solid state electrolyte pellets are pressed from powder feedstock at room temperature, however, pellets fabricated by cold pressing consistently result in low bulk density and high porosity, facilitating interfacial degradation reactions and allowing dendrites to propagate through the pores and grain boundaries. Here, we demonstrate the mechanical and electrochemical implications of hot-pressing standalone LPSCl SSE pellets with near-theoretical ionic conductivity, superior cycling performance, and enhanced mechanical stability. X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), and x-ray diffraction spectroscopy (XRD) analysis reveal no chemical changes to the Argyrodite surface after hot pressing up to 250 °C. Moreover, we use electrochemical impedance spectroscopy (EIS) to understand mechanical stability of Argyrodite SSE pellets as a function of externally applied pressure, demonstrating for the first time pressed standalone Argyrodite pellets with near-theoretical conductivities at external pressures below 14 MPa.

Picosecond Laser Processing of Hierarchical Micro–Nanostructures on Titanium Alloy upon Pre‐ and Postanodization: Morphological, Structural, and Chemical Effects

Recent publications indicate that the order of electrochemical anodization (before or after the laser processing step) plays an important role for the response of bone‐forming osteoblasts—an effect that can be utilized for improving permanent dental or removable bone implants. For exploring these different surface functionalities, multimethod morphological, structural, and chemical characterizations are performed in combination with electrochemical pre‐ and postanodization for two different characteristic microspikes covered by nanometric laser‐induced periodic surface structures on Ti–6Al–4V upon irradiation with near‐infrared ps‐laser pulses (1030 nm wavelength, ≈1 ps pulse duration, 67 and 80 kHz pulse repetition frequency) at two distinct sets of laser fluence and beam scanning parameters. This work involves morphological and topographical investigations by scanning electron microscopy and white light interference microscopy, structural material examinations via X‐ray diffraction, and micro‐Raman spectroscopy, as well as near‐surface chemical analyses by X‐ray photoelectron spectroscopy and hard X‐ray photoelectron spectroscopy. The results allow to qualify the mean laser ablation depth, assess the spike geometry and surface roughness parameters, and provide new detailed insights into the near‐surface oxidation that may affect the different cell growth behavior for pre‐ or postanodized medical implants.

Comparative Study of Pretreatments on Coconut Fiber for Efficient Isolation of Lignocellulosic Fractions

Pretreatment is an essential step for breaking the recalcitrant structure of lignocellulosic biomass and allowing conversion to high-value-added chemicals. In this study, coconut fiber was subjected to three pretreatment methods to compare their impacts on the biomass’s structural characteristics and their efficiency in fractionating the biomass. This comparative approach was conducted to identify mild biomass pretreatment conditions that efficiently extract lignin and recover cellulose-rich pulp for the production of bioproducts. To this end, autohydrolysis, alkaline, and organosolv pretreatments were performed under different experimental conditions, and the physicochemical properties of the samples were evaluated using scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA), and chemical characterization of the cellulose, hemicellulose, and lignin fractions. Therefore, efficient experimental conditions were identified to pretreat coconut fibers with an extended understanding of the methods to process lignocellulose. Great delignification efficiency and pulp yield were obtained with organosolv > alkaline extraction > autohydrolysis under the selected conditions of 2 h at 185 °C in the presence of a catalyst, namely, 0.5 M NaOH, for 2 h at 55 °C and 20 min at 195 °C, respectively. FT-IR revealed a predominance of hydroxyl groups in fibers obtained from alkaline and organosolv pretreatment, showing higher lignin degradation and cellulose concentration in these samples. TGA revealed mass loss curves with similar behaviors but different patterns and intensities, and MVE analysis showed differences on the surfaces of each sample. The comparison of experimental parameters allowed the identification of suitable conditions for each extraction method, and structural analyses identified the specific characteristics of the fibers that could be obtained according to the method used. Therefore, the results are of great importance for developing sustainable and effective industrial processes.

Chemical characterization of submicron particulate matter (PM1) and its source apportionment using positive matrix factorization

AbstractThe present study was conducted to address four key questions: (i) What are the levels of submicron particulate matter at the study area?, (ii) which are the major contributing sources of these particles?, and (iii) is there any seasonal changes in the levels of pollutants at the study site? Thus, the study was conducted at an urban residential site of Jaipur City, India, to determine the elemental and ionic composition of toxic elements associated with PM1 using inductively coupled plasma optical emission spectroscopy and ion chromatography to reveal specific sources. Monitoring was done for a period of 8 months between October 2020 and May 2021 considering three seasons: winter (December–February), pre‐monsoon (March–May), and post‐monsoon (October–November). PM1 samples were found to be highly enriched with Ag, Cd, B, Ni, and Zn. PM1 mass concentrations were observed to be greater in winter (104.13 ± 30.16 µg m−3) and lower in the pre‐monsoon season (83.62 ± 19.40 µg m−3). Ion concentrations (Cl−, NO32−, and SO42−) followed a similar pattern to PM1 concentrations. Source apportionment by positive matrix factorization at the study site revealed six major sources of pollutants (soil dust, agro‐based industry, automobile industry, salt aerosols, industrial activities, and biomass burning).

CoS nanoparticles anchored on g-C3N4 via a facile and green strategy for boosting visible-light-driven photocatalytic hydrogen production

Boosting the photo-induced charge separation on the interface of semiconductor photocatalyst still is an enduring challenge in photocatalytic water splitting for hydrogen production. Herein, 0D/2D CoS/g-C3N4 heterostucture was designed and constructed via a facile and green solvothermal synthesis, wherein the CoS nanoparticles were dispersedly anchored on the surface of g-C3N4 nanosheets. The morphology, microstructure, component of g-C3N4 and CoS/g-C3N4 samples were detailedly characterized by a sequence of physical and chemical characterizations. The thus-designed CoS/g-C3N4 photocatalysts manifest the enhanced photocatalytic performance for hydrogen production relative to the pristine g-C3N4. The optimized CoS/g-C3N4 photocatalyst gives the H2 production rate of 532 μmol g−1 h−1, which is about 44 times higher than that of the pristine g-C3N4. The photoelectrochemical measurements prove that its promotion is mainly attributed to the reinforced interface charge separation and transfer and the lower overpotential. Furthermore, the photoluminescence decay data of g-C3N4 and CoS/g-C3N4 photocatalysts clearly demonstrates the crucial role of CoS cocatalyst, which can prolong the charge lifetime of photocatalyst benefiting to the photocatalytic reaction process. This work provides a promising counterpart to realize the interface charge separation and transport in heterogeneous photocatalysis.

A novel powder sheet laser additive manufacturing method using irregular morphology feedstock

Irregular (i.e. non-spherical) morphology powder is more cost-efficient to produce than spherical shaped powder. However, its reduced levels of flowability limit the wide application ranges of laser beam powder bed fusion (LPBF). To address this issue, a novel powder sheet additive manufacturing concept (MAPS) is proposed. Herein, a pre-manufactured metal particle-polymer binder composite (i.e. powder sheet) feedstock is employed as a raw material. The printability of irregularly shaped powder particles in sheet (MAPS) format was physically investigated using a range of different process parameters. The manufacturing process was observed by high-speed imaging. Microstructural and chemical element characterisations of the irregularly shaped powder particle print were then compared against those prints which were conducted using sheet-based (MAPS) spherical powder morphologies. The results indicated that the geometric accuracy and density of irregular powder morphology sheet printing improved when using a negative defocus strategy of the laser beam. A negative defocusing strategy allowed for the melting mode of the material to be transformed from keyhole to a more favourable conduction state. High speed imaging revealed that more spatter and vapour plume were observed with the increase in the magnitude of the negative defocus. The multi-morphology 304 L stainless steel (SS304) samples were printed in a single printer using an efficient method for the first time, i.e. printing spherical SS304 material on top of irregular SS304. EDX results indicated an insignificant change of chemical elements between the spherical and irregular prints. EBSD results revealed that columnar grains could grow through the irregular-spherical transition zone and similar grain size can form between spherical and irregular prints. The results of this study provide insights into the optimum printing configurations for powder sheet additive manufacturing using a cost-effective solution of irregular morphology material.

Chemical and Biological Characterization of the Ethyl Acetate Fraction from the Red Sea Marine Sponge Hymedesmia sp.

Hymedesmiidae is one of the largest families of marine sponges and stands out as an exceptional source of variable metabolites with diverse biological activities. In this study, the ethyl acetate fraction (HE) of a Hymedesmia sp. marine sponge from the Red Sea, Egypt, was analyzed for the first time using Ultra-performance liquid chromatography electrospray ionization tandem mass spectrometry (UPLC-ESI-MS/MS) analysis. The analysis tentatively identified 29 compounds in this fraction, including the isolation and identification of six compounds (two pyrimidine nucleosides, one purine, and two pyrimidine bases in addition to one cerebroside) for the first time. The structures of the isolated compounds were established by 1D and 2D NMR (nuclear magnetic resonance), MS (mass spectrometry), and IR (infrared) spectroscopy. Furthermore, the cytotoxic, antioxidant, and antimicrobial activities of the ethyl acetate fraction were evaluated in vitro. The fraction exhibited strong DPPH scavenging activity with an IC50 of 78.7 µg/mL, compared to ascorbic acid as a positive control with an IC50 of 10.6 µg/mL. It also demonstrated significant cytotoxic activity with IC50 values of 13.5 µg/mL and 25.3 µg/mL against HCT-116 and HEP-2 cell lines, respectively, compared to vinblastine as a positive control with IC50 values of 2.34 µg/mL and 6.61 µg/mL against HCT-116 and HEP-2, respectively. Additionally, the ethyl acetate fraction displayed promising antibacterial activity against S. aureus with a MIC value of 62.5 µg/mL, compared to ciprofloxacin as a positive control with MIC values of 1.56 µg/mL for Gram-positive bacteria and 3.125 µg/mL for Gram-negative bacteria. It also exhibited activity against E. coli and P. aeruginosa with MIC values of 250 µg/mL and 500 µg/mL, respectively. Briefly, this is the first report on the biological activities and secondary metabolite content of the ethyl acetate fraction of Hymedesmia sp. marine sponge, emphasizing the potential for further research against resistant bacterial and fungal strains, as well as different cancer cell lines. The ethyl acetate fraction of Hymedesmia sp. is a promising source of safe and unique natural drugs with potential therapeutic and pharmaceutical benefits.

Paracoccus kondratievae produces poly(3-hydroxybutyrate) under elevated temperature conditions.

As part of ongoing efforts to discover novel polyhydroxyalkanoate-producing bacterial species, we embarked on characterizing the thermotolerant species, Paracoccus kondratievae, for biopolymer synthesis. Using traditional chemical and thermal characterization techniques, we found that P. kondratievae accumulates poly(3-hydroxybutyrate) (PHB), reaching up to 46.8% of the cell's dry weight after a 24-h incubation at 42°C. Although P. kondratievae is phylogenetically related to the prototypical polyhydroxyalkanoate producer, Paracoccus denitrificans, we observed significant differences in the PHB production dynamics between these two Paracoccus species. Notably, P. kondratievae can grow and produce PHB at elevated temperatures ranging from 42 to 47°C. Furthermore, P. kondratievae reaches its peak PHB content during the early stationary growth phase, specifically after 24 h of growth in a flask culture. This is then followed by a decline in the later stages of the stationary growth phase. The depolymerization observed in this growth phase is facilitated by the abundant presence of the PhaZ depolymerase enzyme associated with PHB granules. We observed the highest PHB levels when the cells were cultivated in a medium with glycerol as the sole carbon source and a carbon-to-nitrogen ratio of 10. Finally, we found that PHB production is induced as an osmotic stress response, similar to other polyhydroxyalkanoate-producing species.

Accumulation and Translocation of Heavy Metals in Hibiscus cannabinus Grown in Tannery Sludge Amended Soil

Digested sludge wasted by tanneries is rich in nutrients and trace elements however, the presence of toxic metals restricts their use in agriculture. The present study explores the possible application of tannery sludge amendment for the cultivation of an energy crop, Hibiscus cannabinus. The toxicity of various sludge amendments (25, 50, 75, and 100%, w/w) was examined during early seedling growth, followed by metal accumulation potential by performing pot experiments. Chemical characterization revealed the presence of Cr (709.6), Cu (366.43), Ni (74.6), Cd (132.71), Pb (454.8) μg.g-1 in tannery sludge beside N (2.1%), P 3.8 & K 316.96 (kg.hec-1.) respectively. Germination of H. cannabinus exposed to sludge extracts ranged between 80 to 95%; Relative seed germination, 81.33 to 84.43%. Relative root growth, 0.9 to 1.16 cm; and germination index, 95 to 110%. It was found that sludge extracts have not caused adverse effects on seed germination and early seedling growth. Heavy metal accumulation was observed as follows: Ni (3.37, 2.38, 1.46 & 0.90 mg.kg-1) > Pb (10.59, 10.15, 5.26, & 2.84 mg.kg-1) > Cu (2.34, 2.24, 0.97 & 0.24 mg.kg-1) > Cd (2.31, 1.19, 1.33 & 1.12 mg.kg-1) > Cr (1458, 1136.12, 601.73 & 211.6 mg.kg-1) in 100, 75, 50, & 25% sludge amended soil, respectively. The bio-concentration pattern of metals was found to be in the order of root > leaf > stem. The findings of the present study give direction for the eco-friendly and cost-effective management of tannery sludge. Further, H. cannabinus can be used for the restoration of metal-contaminated agricultural land, however, results need to be corroborated with field trials.

Injectable hyaluronate/collagen hydrogel with enhanced safety and efficacy for facial rejuvenation

Collagen, known for its excellent biocompatibility and biological properties, has limited in vivo maintenance duration after implantation, while hyaluronic acid faces challenges such as various complications and insufficient support for cell proliferation. In this study, an injectable hyaluronic acid/collagen (HCol) hydrogel was developed to achieve enhanced cell-material interactions and accelerated skin regeneration. Physical and chemical characterizations demonstrated that the HCol hydrogel was injectable and stable after the implantation. In vitro cell culture results illustrated that the hydrogel promoted the proliferation of human dermal fibroblasts, extracellular matrix expression and angiogenesis. The subcutaneous implantation in rats showed the superior biocompatibility of HCol hydrogel and enhanced secretion and deposition of extracellular matrix, compared with commercial hyaluronic acid dermal filler. MRI analysis showed that the hydrogel stably remained in vivo for at least three months. The histological examination and SHG signals further demonstrated that the hydrogel modulated fibroblast phenotype and stimulated vascular ingrowth and collagen synthesis, without inducing significant inflammation, swelling or erythema in vivo.Graphical

Highly active Mn2O3-Fe3O4 catalyst with abundant metal-oxygen bonds for real time sensing of carbendazim in environmental samples

In agriculture, a benzimidazole-based fungicide of carbendazim (CBZ) is widely used for disease control in fruits and vegetables. However, its toxicity raises concerns about potential harm to humans from consuming contaminated food. In this study, we developed an eco-friendly manganese iron oxide (Mn2O3-Fe3O4) catalyst via coprecipitation, employing with high temperature annealing (MFO-A) and calcination (MFO-C) techniques. Comparative physical and chemical characterization demonstrated that MFO-A performed better than MFO-C. The prepared catalyst was employed to modify a glassy carbon electrode (GCE) in order to enable electrochemical CBZ sensing through cyclic voltammetry (CV) and differential pulse voltammetry (DPV). Under the optimized experimental condition, the sensor achieving a lower limit of detection (LOD), limit of quantification (LOQ), and sensitivity are 0.027ng/L, 0.084ng/L, and 1.57µA (ng/L)–1 cm−2. The sensor demonstrated excellent selectivity, repeatability, reproducibility, and storage stability with acceptable recovery rate. The effectiveness of the present sensor was further validated through real-time analysis of environmental and food samples, highlighting its potential for enhancing environmental safety.

Kinetic study of CO2 adsorption of granular-type activated carbons prepared from palm shells.

The adsorption kinetics of activated carbon (AC)-type adsorbent materials, which were prepared from a by-product of African palm (shells) processing by chemical activation with dehydrating metal salts at two different concentrations, was studied. N2 physisorption was performed in order to determine the textural characteristics of the adsorbent solids, obtaining materials with BET areas between 721 and 1334 m2g-1 and micropore volumes between 0.33 and 0.55 cm3g-1; FTIR determination was also used as a chemical characterization technique in order to observe variations in the functional groups present. CO2 adsorption was determined, obtaining values between 175 and 274mg∙g-1; these results are correlated with the physicochemical characteristics of the materials. With the experimental data obtained in this adsorption, the kinetic study was carried out taking into account the kinetic models of pseudo-first-order, pseudo-second-order, and intraparticle diffusion, showing a better adjustment to this last model of a physisorption process. Finally, CO2 adsorption calorimetry was performed on the two adsorbents that presented the highest adsorption capacities, evidencing variations in the characteristics of the activated carbons with the change of the impregnant used. A correlation is observed between the speed of the CO2 adsorption process and the adsorption capacity.

Comparative study of iodine-doped and undoped pyrrole grafting with plasma on poly (glycerol sebacate) scaffolds and its human dental pulp stem cells compatibility.

This study addresses the morphological and chemical characterization of PGS scaffolds after (6, 12, 18, 24, and 30 min) residence in undoped pyrrole plasma (PGS-PPy) and the evaluation of cell viability with human dental pulp stem cells (hDPSCs). The results were compared with a previous study that used iodine-doped pyrrole (PGS-PPy/I). Analyses through SEM and AFM revealed alterations in the topography and quantity of deposited PPy particles. FTIR spectra of PGS-PPy scaffolds confirmed the presence of characteristic absorption peaks of PPy, with higher intensities observed in the nitrile and -C≡C- groups compared to PGS-PPy/I scaffolds, while raman spectra indicated a lower presence of polaron N+ groups. On the other hand, PGS scaffolds modified with PPy exhibited lower cytotoxicity compared to PGS-PPy/I scaffolds, as evidenced by the Live/Dead assay. Furthermore, the PGS-PPy scaffolds at 6 and 12 min, and particularly the PGS-PPy/I scaffold at 6 min, showed the best results in terms of cell viability by the fifth day of culture. The findings of this study suggest that undoped pyrrole plasma modification for short durations could also be a viable option to enhance the interaction with hDPSCs, especially when the treatment times range between 6 min and 12 min.

Synthesis and Chemical Characterization of Secondary Metabolites of Weeds using FTIR and NMR Techniques

Synthesis and Chemical Characterization of Secondary Metabolites of Weeds using FTIR and NMR Techniques

Continuous rotary kiln pyrolysis of cassava plant shoot system and wide speciation of oxygenated and nitrogen-containing compounds in bio-oil by HESI and APPI-Orbitrap MS

This work proposes the pyrolysis of the cassava plant shoot system biomass and a comprehensive chemical characterization of the resulting bio-oil. The highest yields of liquid products were obtained at 600 °C, with 12.6 % bio-oil (organic fraction), which presented the lowest total acid number of 65.7 mg KOH g−1. The bio-oil produced at 500 °C exhibited the highest total phenolic content of approximately 41 % GAE, confirmed by GC/MS analysis (33.8 % of the total area). FT-Orbitrap MS analysis found hundreds of oxygenated constituents in the bio-oils, belonging to the O2-7 classes, as well as nitrogen compounds from the Ny and OxNy classes. Higher pyrolysis temperatures resulted in more oxygenated phenolics (O4–7) undergoing secondary degradation and deoxygenation reactions, generating O2–3 compounds. Additional classes affected were O3–5N2–3, while O1–2N1 presented more stable compounds. These findings show that cassava bio-oils are promising sources of renewable chemicals.

Chemical characterization and comparative analysis of different parts of Cocculus orbiculatus through UHPLC-Q-TOF-MS.

Cocculus orbiculatus (L.) DC. (C. orbiculatus) is a medicinal herb valued for its dried roots with anti-inflammatory, analgesic, diuretic, and other therapeutic properties. Despite its traditional applications, chemical investigations into C. orbiculatus remain limited, focusing predominantly on alkaloids and flavonoids. Furthermore, the therapeutic use of C. orbiculatus predominantly focuses on the roots, leaving the stems, a significant portion of the plant, underutilized. This study employed ultra-high performance liquid chromatography quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF-MS/MS) with in-house and online databases for comprehensive identification of components in various plant parts. Subsequently, untargeted metabolomics was employed to analyze differences in components across different harvest periods and plant sections of C. orbiculatus, aiming to screen for distinct components in different parts of the plant. Finally, metabolomic analysis of the roots and stems, which contribute significantly to the plant's weight, was conducted using chemometrics, including principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA), orthogonal partial least squares discriminant analysis (OPLS-DA), and heatmaps. A total of 113 components, including alkaloids, flavonoids, and organic acids, were annotated across the root, stem, leaf, flower, and fruit, along with numerous previously unreported compounds. Metabolomic analyses revealed substantial differences in components between the root and stem compared to the leaf, flower, and fruit during the same harvest period. PLS-DA and OPLS-DA annotated 10 differentiating components (VIP > 1.5, P < 0.05, FC > 2 or FC < 0.67), with 5 unique to the root and stem, exhibiting lower mass spectrometric responses. This study provided the first characterization of 113 chemical constituents in different parts of C. orbiculatus, laying the groundwork for pharmacological research and advocating for the enhanced utilization of its stem.

Volatility Basis Set Distributions and Viscosity of Organic Aerosol Mixtures: Insights from Chemical Characterization Using Temperature-Programmed Desorption-Direct Analysis in Real-Time High-Resolution Mass Spectrometry.

Quantitative assessment of gas-particle partitioning of individual components within complex atmospheric organic aerosol (OA) mixtures is critical for predicting and comprehending the formation and evolution of OA particles in the atmosphere. This investigation leverages previously documented data obtained through a temperature-programmed desorption-direct analysis in real-time, high-resolution mass spectrometry (TPD-DART-HRMS) platform. This methodology facilitates the bottom-up construction of volatility basis set (VBS) distributions for constituents found in three biogenic secondary organic aerosol (SOA) mixtures produced through the ozonolysis of α-pinene, limonene, and ocimene. The apparent enthalpies (ΔH*, kJ mol-1) and saturation mass concentrations (CT*, μg·m-3) of individual SOA components, determined as a function of temperature (T, K), facilitated an assessment of changes in VBS distributions and gas-particle partitioning with respect to T and atmospheric total organic mass loadings (tOM, μg·m-3). The VBS distributions reveal distinct differences in volatilities among monomers, dimers, and trimers, categorized into separate volatility bins. At the ambient temperature of T = 298 K, only monomers efficiently partition between gas and particle phases across a broad range of atmospherically relevant tOM values of 1-100 μg·m-3. Partitioning of dimers and trimers becomes notable only at T > 360 K and T > 420 K, respectively. The viscosity of SOA mixtures is assessed using a bottom-up calculation approach, incorporating the input of elemental formulas, ΔH*, CT*, and particle-phase mass fractions of the SOA components. Through this approach, we are able to accurately estimate the variations in SOA viscosity that result from the evaporation of its components. These variations are, in turn, influenced by atmospherically relevant changes in tOM and T. Comparison of the calculated SOA viscosity and diffusivity values with literature reported experimental results shows close agreement, thereby validating the employed calculation approach. These findings underscore the significant potential for TPD-DART-HRMS measurements in enabling the untargeted analysis of organic molecules within OA mixtures. This approach facilitates quantitative assessment of their gas-particle partitioning and allows for the estimation of their viscosity and condensed-phase diffusion, thereby contributing valuable insights to atmospheric models.

Chemical Characterization, Free Radical Scavenging, and Cellular Antioxidant Properties of the Egadi Island Endemic Brassica macrocarpa Guss Leaf Extract.

The genus Brassica is an important source of food in the Mediterranean diet with documented nutritional and medicinal properties. However, few studies have investigated the phytochemical composition and the biological activity of wild Sicilian taxa. Thus, we aimed to study the chemical profile and the antioxidant potential, in vitro and in LPS-stimulated RAW 264.7 cells, of a methanolic extract of leaves of wild Brassica macrocarpa Guss (B. macrocarpa) (Egadi Islands; Sicily-Italy). B. macrocarpa methanolic extract showed a large amount of glucosinolates and different phenolic compounds. It exhibited antioxidant activity in the DPPH assay and in LPS-stimulated RAW 264.7 cells, being able to reduce NO and ROS levels and NOS2 mRNA expression. Our study demonstrated that Sicilian B. macrocarpa methanolic extract, in LPS-stimulated macrophages, efficiently counteracts oxidative stress and displays radical scavenging activity. Future studies are required to identify the contribution of the single phytocomponents, to characterize the action mechanism, and to reveal possible applications in human health.