Molecular characteristics of dissolved organic phosphorus in watershed runoff: Coupled influences of land use and precipitation.

Land use and precipitation are two major factors affecting phosphorus (P) pollution of watershed runoff. However, molecular characterization of dissolved organic phosphorus (DOP) in runoff under the joint influences of land use and precipitation remains limited. This study used Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) to study the molecular characteristics of DOP in a typical P-polluted watershed with spatially variable land use and precipitation. The results showed that low precipitation and intense human activity, including phosphate mining and associated industries, resulted in the accumulation of aliphatic DOP compounds in the upper reaches, characterized by low aromaticity and low biological stability. Higher precipitation and widespread agriculture in the middle and lower reaches resulted in highly unsaturated DOP compounds with high biological stability constituting a higher proportion, compared to in the upper reaches. While, under similar precipitation, more aliphatic DOP compounds characterized by lower aromaticity and higher saturation were enriched in the lower reaches due to more influence from urban runoff relative to the middle reaches. Photochemical and/or microbial processes did result in changes in the characteristics of DOP compounds during runoff processes due to the prevalence of low molecular weight and low O/C bioavailable aliphatic DOP molecules in the upper reaches, which were increasingly transformed into refractory compounds from the upper to middle reaches. The results of this study can increase the understanding of the joint impacts of land use and precipitation on DOP compounds in watershed runoff.

Effects of solid phase extraction conditions on molecular composition of unknown disinfection byproducts in chlorinated municipal wastewater based on FT-ICR-MS analysis.

Disinfection byproducts (DBPs) have been extensively investigated during the chlorination of water and wastewater. Although over 700 DBPs have been identified, more than 50% of the total organic halogen remains unknown. Solid phase extraction (SPE) has been emerged as a popular pretreatment approach for enrichment and desalting of unknown DBPs prior to the mass spectrometry analysis. However, the effects of SPE conditions on unknown DBPs in real wastewater have not yet been reported. Herein, three factors (acid types, pH values, and sorbent types) influencing the composition of DBPs in chlorinated municipal wastewater were systematically investigated by Fourier transform ion cyclotron resonance mass spectrometry and statistical analysis. The results indicated that the number of DBPs in different SPE conditions ranged from 280 to 706, and the majority ones were Br-DBPs and CHOX compounds. Compared with H2SO4, more common DBPs were found when using HCl and HCOOH to adjust the pH values of samples. The unique DBPs extracted at pH 1.0 and 2.0 generally owned higher modified aromaticity index (AImod) value and C number than at pH 3.0. The effect of acid types on the extracted DBPs was pH dependent, and the total number of extracted DBPs increased with the increasing of pH value. In terms of sorbent types, the unique DBPs in C18 sorbent possessed low O/C ratios (O/C < 0.6), whereas the unique ones in HLB sorbent owned high O/C ratios (O/C > 0.6). Compared with C18 and HLB sorbents, the unique DBPs extracted in PPL sorbent were characterized by relatively high AImod and DBE values. Based on mass difference analysis, 1496 precursors-DBPs pairs were identified in all extracted samples, with the highest number of bromine substitution reaction. Overall, the effects of SPE conditions on the composition of unknown DBPs should not be overlooked, and the amount and diversity of DBPs may be underestimated under a single SPE condition. This study provides new methodological references for the accurate identification of unknown DBPs with different characteristics in real wastewater.

Analysis of the Adsorption Behavior of Phenanthrene on Microplastics Based on Two-Dimensional Correlation Spectroscopy.

Microplastics (MPs), an emerging pollutant, widely co-occur with polycyclic aromatic hydrocarbons (PAHs) in the environment. Therefore, the interaction between MPs and PAHs has been the focus of much attention in recent years. In this study, three types of MPs, i.e., polypropylene, polystyrene, and poly(vinyl chloride), with the same main chain were selected as the adsorbents, with phenanthrene (PHE) as the representative PAHs. The adsorption mechanisms were explored from the perspective of the molecular spectral level using a combination of Fourier transform infrared spectroscopy (FT-IR) with a two-dimensional correlation technique. The adsorption kinetics results showed that the adsorption of PHE on the three MPs was dominated by chemisorption. However, the FT-IR analysis results indicated that no new covalent bond was created during the adsorption process. Based on the above research, a generalized two-dimensional (2D) correlation spectral technique was employed to investigate the sequence of functional group changes during the adsorption process for different MPs. Furthermore, the hybrid 2D correlation spectral technique explored the effect of side groups attached to the main chain molecules of MPs on adsorption. The results showed that for all three MPs, the functional groups in the side chain have a higher affinity for PHE, which is due to their higher hydrophobicity. This study provides a feasible way to analyze the adsorption of pollutants on MPs, and the results are important for understanding the adsorption interaction between PAHs and MPs in the aquatic environment.

Exploration of Sargassum wightii: Extraction, Phytochemical Analysis, and Antioxidant Potential of Polyphenol.

Background The marine environment, with its rich biodiversity and nutrient-dense ecosystems, offers immense potential for discovering novel pharmaceutical products. Sargassum wightii is a type of brown seaweed that is particularly abundant in sulfated polysaccharides and polyphenolic compounds. These compounds are renowned for their wide range of biological activities. The exploration of such marine resources is crucial for identifying new compounds that can be harnessed for pharmaceutical and nutraceutical applications. Aims and objectives The primary aim of this study is to explore the bioactive compounds present in S. wightii, with a specific focus on its polyphenolic content. Additionally, the study seeks to evaluate the antioxidant properties of the compound. By doing so, the research aims to contribute to the growing body of knowledge on marine bioresources and their potential health benefits. Methods S. wightii samples were collected from the Mandapam coastal region in Rameshwaram, India. The cleaned seaweed was transported to the laboratory, where it was further washed, shade-dried, and ground into a fine powder. The powdered seaweed was then subjected to extraction using four different solvents: n-hexane, dichloromethane, ethyl acetate, and methanol. Phytochemical analyses were conducted on these extracts to identify the presence of various bioactive compounds. The total phenolic content of the extracts was determined, and antioxidant activity was assessed using the phosphomolybdenum method. Functional groups present in the extracts were identified using Fourier Transform Infrared (FT-IR) spectroscopy. Results Among the solvents used, the methanol extract yielded the highest amount of crude extract. Phytochemical analysis revealed a variety of bioactive compounds, with the methanol extract showing a notable presence of polyphenols. The total phenolic content was measured at 1.25 ± 0.6 mg gallic acid equivalence (GAE)/g of extract. The antioxidant activity, assessed through the phosphomolybdenum method, demonstrated significant free radical scavenging capabilities with an IC50 (half maximal inhibitory concentration) value of 68.23 ± 3.5 µg/mL. FT-IR spectroscopy confirmed the presence of functional groups characteristic of polyphenols and other bioactive compounds. Conclusion The study highlights the significant potential of S. wightii as a source of bioactive compounds with substantial antioxidant properties. These findings emphasize the importance of marine algae in the development of pharmaceutical and nutraceutical products, showcasing S. wightii's promising role in health-related applications.

Adrenal and metabolic hormones demonstrate risk-reward trade-offs for African elephants foraging in human-dominated landscapes.

A key driver of the African savannah elephant population decline is the loss of habitat and associated human-elephant conflict. Elephant physiological responses to these pressures, however, are largely unknown. To address this knowledge gap, we evaluated faecal glucocorticoid metabolite (fGCM) concentrations as an indicator of adrenal activity and faecal thyroid metabolite (fT3) concentrations as an indicator of metabolic activity in relation to land use, livestock density, and human landscape modification, while controlling for the effects of seasonality and primary productivity (measured using the normalized difference vegetation index). Our best-fit model found that fGCM concentrations to be elevated during the dry season, in areas with higher human modification index values, and those with more agropastoral activities and livestock. There was also a negative relationship between primary productivity and fGCM concentrations. We found fT3 concentrations to be higher during the wet season, in agropastoral landscapes, in locations with higher human activity, and in areas with no livestock. This study highlights how elephants balance nutritional rewards and risks in foraging decisions when using human-dominated landscapes, results that can serve to better interpret elephant behaviour at the human-wildlife interface and contribute to more insightful conservation strategies.

Study on physical and mechanical properties of high-grade highway subgrade slate in permafrost region under freeze-thaw cycles.

The subgrade crushed-rocks of Gonghe-Yushu (Gongyu) Expressway in Qinghai Province are seriously weathered, resulting in a series of pavement diseases. Among the weathered crushed-rocks, the weathering degree of slate is particularly serious, and its physical and mechanical properties, weathering resistance and applicability are not clear. Therefore, this paper takes the slate in the subgrade crushed-rocks of Gongyu Expressway as the research object, and drills the core of the slate rock block to make a cylindrical standard sample, and uniaxial and triaxial compression tests, nuclear magnetic resonance tests, and electron probe micro-analysis tests were performed on it within 50 freeze-thaw cycles (FTC) under saturated conditions. According to the test results, the mass, longitudinal wave velocity, and strength of the slate specimens all decrease with the increase of the number of FTC, the cohesion ( C ) increases first and then decreases, and the change trend of internal friction angle (φ) is completely opposite to the cohesion. The FTC has an expansion effect on the pores of the slate specimens, and the microstructure of the rock particles on the specimen's surface is removed and becomes smooth. The results of mechanical tests are used in the Hoek-Brown (H-B) strength criterion, and a unified expression of the H-B criterion suitable for slate in permafrost regions is established. The above conclusions can provide some construction reference and maintenance of high-grade highways in cold regions.

Dissolved Organic Matter Contains Ketones Across a Wide Range of Molecular Formulas.

The carbonyl functionality of natural organic matter (NOM) is poorly constrained. Here, we treated Suwannee River NOM (SRNOM) with ammonium acetate and sodium cyanoborohydride to convert ketone-containing compounds by reductive amination to their corresponding primary amines. The total dissolved nitrogen content increased by up to 275% after amination. Up to 30% of the molecular formulas of SRNOM contained isomers with ketone functionalities as detected by ultrahigh-resolution mass spectrometry. Most of these isomers contained one or two keto groups. At least 3.5% of the oxygen in SRNOM was bound in ketone moieties. The conversion of reacted compounds increased linearly with O/H values of molecular formulas and was predictable from the elemental composition. The mean conversion rate of reacted compounds nearly followed a log-normal distribution. This distribution and the predictability of the proportion of ketone-containing isomers solely based on the molecular formula indicated a stochastic distribution of ketones across SRNOM compounds. We obtained isotopically labeled amines by using 15N-labeled ammonium acetate, facilitating the identification of reaction products and enabling NMR spectroscopic analysis. 1H,15N HSQC NMR experiments of derivatized samples containing less than 20 µg of nitrogen confirmed the predominant formation of primary amines, as expected from the reaction pathway.

Chemodiversity of dissolved organic matter and its association with the bacterial community at a zinc smelting slag site after 10 years of direct revegetation.

Dissolved organic matter (DOM) plays a critical role in driving the development of biogeochemical functions in revegetated metal smelting slag sites, laying a fundamental basis for their sustainable rehabilitation. However, the DOM composition at the molecular level and its interaction with the microbial community in such sites undergoing long-term direct revegetation remain poorly understood. This study investigated the chemodiversity of DOM and its association with the bacterial community in the rhizosphere and non-rhizosphere slags of four plant species (Arundo donax, Broussonetia papyrifera, Cryptomeria fortunei, and Robinia pseudoacacia) planted at a zinc smelting slag site for 10 years. The results indicated that the relative abundance of lipids decreased from 18 % to 5 %, while the relative abundance of tannins and lignins/CRAM-like substances increased from 4 % to 10 % and from 44 % to 64 % in the revegetated slags, respectively. The chemical stability of the organic matter in the rhizosphere slag increased due to the retention of recalcitrant DOM components, such as lignins, aromatics, and tannins. As the diversity and relative abundance of the bacterial community increased, particularly within the Proteobacteria, there was better utilization of recalcitrant components (e.g., lignins/CRAM-like compounds), but this utilization was not invariable. In addition, potential preference associations between specific bacterial OTUs and DOM molecules were observed, possibly stimulated by heavy metal bioavailability. Network analysis revealed complex connectivity and strong interactions between the bacterial community and DOM molecules. These specific interactions between DOM molecules and the bacterial community enable adaptation to the harsh conditions of the slag environment. Overall, these findings provide novel insights into the transformation of DOM chemodiversity at the molecular level at a zinc smelting slag sites undergoing long-term revegetation. This knowledge could serve as a crucial foundation for developing direct revegetation strategies for the sustainable rehabilitation of metal smelting slag sites.

Molecular-level insights into the brewing-dependent chemical diversity, properties, and formation mechanism of Moutai Base baijiu using Fourier transform ion cyclotron resonance mass spectrometry.

The brewing-dependent molecular diversity, properties, and formation mechanism of Moutai (a typical sauce-flavor Baijiu) base Baijiu, were explored using FT-ICR MS combined with various visualization methods. Seven-round Moutai base Baijiu exhibited significant diversity and heterogeneity, containing more unsaturated/saturated reduced molecules. The increased brewing round increased the molecular unsaturation/aromaticity and enhanced the transformation between saturated/oxidized and unsaturated/reduced molecules. Moreover, lignin-/aliphatic-/peptide-/lipid-like molecules dominated the molecular characteristics of Moutai base Baijiu. The basic and acidic components contained more reduced carbohydrate-/lipid-like molecules and oxidized tannin-like/condensed aromatic molecules, respectively, contributing to the molecular stability and diversity, respectively. More unique lipid-like and lignin-like molecules newly formed in the early and late brewing rounds, respectively, and the increased brewing shifted the chemical reaction from a single dominant to a multi-dimensional balance. More unique N-containing molecules (>450 Da) significantly contributed the specific brewing characteristics. These new findings help to understand the molecular-level formation mechanism of Moutai base Baijiu.

Application of ATR-FTIR and FT-NIR spectroscopy coupled with chemometrics for species identification and quality prediction of boletes.

The taste and aroma of edible mushrooms, which is a criterion of judgment for consumer purchases, are influenced by amino acids and their metabolites. Sixty-eight amino acids and their metabolites were identified using liquid chromatography mass spectrometry (LC-MS), and 16 critical marker components were screened. The chemical composition of different species of boletes was characterized by two-dimensional correlation spectroscopy (2DCOS) to determine the sequence of molecular vibrations or group changes. Identification of boletes species based on partial least squares discrimination (PLS-DA) combined with Fourier transform near-infrared spectroscopy (FT-NIR) and Fourier transform infrared spectroscopy (ATR-FTIR), residual convolutional neural network (ResNet) combined with three-dimensional correlation spectroscopy (3DCOS) was performed with 100% accuracy. Partial least squares regression (PLSR) analysis showed that FT-NIR and ATR-FTIR spectra were highly correlated with the amino acids and their metabolites detected by LC-MS. All models had achieved an R2p of 0.911 and an RPD >3.0. The results show that FT-NIR and ATR-FTIR spectroscopy in combination with chemometrics methods can be used for rapid species identification and estimation of amino acids and their metabolites content in boletes. This study provides new techniques and ideas for the authenticity of species information and the quality assessment of boletes.

LIKE HETEROCHROMATIN PROTEIN 1 (LHP1) partially inhibits the transcriptional activation of FT by MYB73 and regulates flowering in Arabidopsis.

Polycomb group (PcG) proteins are essential gene repressors in higher eukaryotes. However, how PcG proteins mediate transcriptional regulation of specific genes remains unknown. LIKE HETEROCHROMATIN PROTEIN 1 (LHP1), as a component of Polycomb Repression Complexes (PRC), epigenetically mediates several plant developmental processes together with PcG proteins. We observed physical interaction between MYB73 and LHP1 in vitro and in vivo. Genetic analysis indicated that myb73 mutants showed slightly late flowering, and the lhp1-3 myb73-2 double mutant exhibited delayed flowering and downregulated FT expression compared to lhp1-3. Chromatin immunoprecipitation and yeast one-hybrid assays revealed that MYB73 preferentially binds to the FT promoter. Additionally, our protoplast transient assays demonstrated that MYB73 activates to the FT promoter. Interestingly, the LHP1-MYB73 interaction is necessary to repress the FT promoter, suggesting that the LHP1-MYB73 interaction prevents FT activation by MYB73 in Arabidopsis. Our results show an example in which a chromatin regulator affects transcriptional regulation by negatively regulating a transcription factor through direct interaction.

Novel insights on the Pd speciation in Pd/SSZ-13 and on the role of H2O in the Pd reduction by CO.

Pd speciation induced by the combined effect of CO and water on Pd/SSZ-13 samples prepared by both impregnation and ion exchange was examined by FT-IR spectroscopy of CO adsorbed at room temperature and at liquid nitrogen temperature on anhydrous and hydrated samples. Starting from the literature findings related to the CO reducing effect on Pd cations, the present work gives precise spectroscopic evidences on how water is necessary in this process not only for compensating with H+ the zeolite exchange sites set free by Pd reduction, but also for mobilizing isolated Pd2+/Pd+ cations and making possible the reduction reactions. The aggregation of some Pd+ sites, just formed by the reduction and mobilized by the hydration, gives rise to the formation of Pd2O particles. Also, Pd0(100) sites are observed with CO on hydrated sample, formed by the aggregation and reduction of isolated Pd cations. Moreover, Pd0(111) sites are formed on the surface of PdOx particles during CO outgassing. The observation of the combined effect of water and CO allowed to define assignments of IR bands related to carbonyls of Pd in different oxidation states and coordination degrees.

Bidentate bromhexine drug coordination modes with various transition metal ions: Synthesis, characterization, and in vitro antibacterial and anti-breast cancer activity tests.

BACKGROUND: Bromhexine (BHX) is a mucolytic drug used in treatment the respiratory disorders which are associated with excessive or viscid mucus. Transition metal complexes have made tremendous progress in the treatment of a variety of human ailments, according to reported articles. Transition metal complexes are being developed as medications with a lot of effort. Metal complexes can form a variety of coordination geometries, giving them distinct forms. So, binary metal complexes of bromhexine drug have been prepared to enhance the biological activity and stability of the free drug. METHODS: A new series of binary complexes with bromhexine drug (BHX) has been prepared with some transition metal ions namely Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), and Cd(II). Elemental analyses, FT-IR, mass spectrometry, thermal studies and UV-Vis spectra have been used to characterize and structurally elucidate the produced metal complexes. Antibacterial activity has been tested for the ligand and metal complexes against a variety of pathogenic bacterial species (Bacillus subtilis, Escherichia coli, Pseudomonas aeruginosa and Staphylococcus aureus). In addition, the ligand has been tested for anticancer efficacy against the MCF-7 breast cancer cell line, as opposed to binary metal complexes. The binding orientation or conformation of the free BHX ligand and Co(II) complex in the active region of the protein of crystal structure of Escherichia coli (PDB ID: 3T88) and Pseudomonas aeruginosa (PDB ID: 6NE0) has been performed using molecular docking studies. RESULTS: The BHX ligand coupled in neutral bidentate mode to the metal ions, according to FT-IR and 1H-NMR spectral results. The molar conductivity measurements of the complexes in DMF proved the electrolytic nature of all binary complexes. Co(II) complex showed the highest inhibition zone diameter against S. aureus, E. coli and P. aeruginosa. Zn(II) complex had the greatest inhibitory effect against P. aeruginosa and B. subtilis. Also, Cd(II) chelate appeared high efficacy as antibacterial agent against Pseudomonas aeruginosa and Staphylococcus aureus. CONCLUSION: All the output data conjugated to confirm the octahedral geometry of the metal complexes. The biological findings revealed that metal complexes can be more active than the free BHX ligand. Against MCF-7 cell line, Cd(II)-L complex is highly active complex (4.95 µg/mL) but BHX free drug is the most active compound (3.96 µg/mL).

Revealing degradation pathways of soluble and dissolved organic matter in alluvial-lacustrine aquifer systems impacted by high levels of geogenic ammonium.

The excessive presence of geogenic ammonium (NH4+) in groundwater poses a global environmental concern, commonly linked to the degradation of nitrogen-containing dissolved organic matter (DOM). However, there is a gap in systematic studies on the combination of soluble organic matter (SOM) in sediments and DOM in groundwater, with few indoor incubation experiments to validate their degradation pathways. This study utilized ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry to analyze the molecular characteristics of DOM and SOM in aquifer systems affected by geogenic NH4+. Subsequently, indoor incubation experiments spanning up to 140 d were conducted to verify the degradation pathways. The experimental results revealed a two-phase degradation process for both the DOM and SOM. The initial stage was characterized by the degradation of aliphatic compounds (ALC) with the production of polyphenols (PPE) and highly unsaturated compounds (HUC). The second stage was dominated by the degradation of PPE and HUC, accompanied by the re-consumption of some ALC, while more recalcitrant HUC persisted. Notably, the first stage of SOM degradation exceeded that of DOM degradation, indicating that SOM exhibited greater resistance to aging. This phenomenon may be attributed to a wider range of active enzymes in sediments, the rapid replenishment of SOM by organic matter in sediments, or the accelerated degradation of DOM. The experimental results aligned with the molecular characterization of DOM and SOM in actual aquifer systems. It is hypothesized that NH4+ produced through the direct mineralization of SOM may contribute more to the enrichment of NH4+ in groundwater than that produced through the mineralization of DOM. This study is the first to analyze DOM and SOM together in aquifer systems and validate their degradation pathways through incubation experiments, thereby providing novel insights into the enrichment of geogenic NH4+ in groundwater.

Overlooked Roles and Transformation of Carbon-Centered Radicals Produced from Natural Organic Matter in a Thermally Activated Persulfate System.

The presence and induced secondary reactions of natural organic matter (NOM) significantly affect the remediation efficacy of in situ chemical oxidation (ISCO) systems. However, it remains unclear how this process relates to organic radicals generated from reactions between the NOM and oxidants. The study, for the first time, reported the vital roles and transformation pathways of carbon-centered radicals (CCR•) derived from NOM in activated persulfate (PS) systems. Results showed that both typical terrestrial/aquatic NOM isolates and collected NOM samples produced CCR• by scavenging activated PS and greatly enhanced the dehalogenation performance under anoxic conditions. Under oxic conditions, newly formed CCR• could be oxidized by O2 and generate organic peroxide intermediates (ROO•) to catalytically yield additional •OH without the involvement of PS. Nuclear magnetic resonance (NMR) and Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) results indicated that CCR• predominantly formed from carboxyl and aliphatic structures instead of aromatics within NOM through hydrogen abstraction and decarboxylation reactions by SO4•- or •OH. Specific anoxic reactions (i.e., dehalogenation and intramolecular cross-coupling reactions) further promoted the transformation of CCR• to more unsaturated and polymerized/condensed compounds. In contrast, oxic propagation of ROO• enhanced bond breakage/ring cleavage and degradation of CCR• due to the presence of additional •OH and self-decomposition. This study provides novel insights into the role of NOM and O2 in ISCO and the development of engineered strategies for creating organic radicals capable of enhancing the remediation of specific contaminants and recovering organic carbon.

Quantitative modelling of Plato and total flavonoids in Qingke wort at mashing and boiling stages based on FT-IR combined with deep learning and chemometrics.

Craft beer brewers need to learn process control strategies from traditional industrial production to ensure the consistent quality of the finished product. In this study, FT-IR combined with deep learning was used for the first time to model and analyze the Plato degree and total flavonoid content of Qingke beer during the mashing and boiling stages and to compare the effectiveness with traditional chemometrics methods. Two deep learning neural networks were designed, the effect of variable input methods on the effectiveness of the models was discussed. The experimental results showed that the CARS-LSTM model had the best predictive performance, not only as the best quantitative model for Plato in the mashing (R2p = 0.9368) and boiling (R2p = 0.9398) phases but also as the best model for TFC in the boiling phase (R2p = 0.9154). This study demonstrates the great potential of deep learning and provides a new approach to quality control analysis in beer brewing.

Exogenous application of salicylic acid and putrescine triggers physiological and biochemical changes in plants to improve growth and bioactive constituents of Ammi majus L.

Ammi majus L. is a rich source of coumarins in addition to various flavonoids, alkaloids, and terpenoids. Medicinal products of Ammi majus seed, with sunlight exposure, are worldwide used for the treatment of vitiligo (pale-white patches on the skin). To increase the content of seed-coumarins and to investigate the physiological reasons in this respect, two net-house experiments were conducted using foliar-spray treatments (0, 25, 50, 100 and 200 mg L-1) of salicylic acid (SA) (Experiment 1) and putrescine (PUT) (Experiment 2). All studied parameters were improved due to the foliar application of both growth elicitors (SA and PUT). The best outcomes for SA and PUT were obtained at 50 mg L-1 which maximally increased the growth characteristics, physiological and biochemical attributes, and seed quality parameters. In comparison to the control, 50 mg L-1 of SA and PUT increased the chlorophyll content by 26.3% and 25.5%, carotenoid content by 31.4% and 18.5%. In addition 50 mg L-1 of both SA and PUT gives the best results of FTIR (Fourier Transform Infrared Spectrophotometer) & XRD (X-ray Diffraction) analysis. In GC-MS analysis, 50 mg L-1 of SA and PUT increases the Methoxsalen content (17.44 and 16.81%) and 7H-Furo[3,2-g]. Bown (1995) [1] Benzopyran-7-one, 4,9-dimethoxy content(14.92 and 13.93%) and p-camphorene content (13.11 and 12.27%) in contrast to the control. Other important constituents were Pimpinellin (6.31 and 4.08%), Bergapten (8.72 and 6.220, Isospathulenol (7.80 and 2.47), Octadecenoic acid (5.78 and 3.59) and Vitamin E (1.48 and 0.16).

Study of chemical reactivity and molecular interactions of the hydrochlorothiazide-4-aminobenzoic acid cocrystal using spectroscopic and quantum chemical approaches.

In this study, the molecular, electronic, and chemical properties of the drug hydrochlorothiazide (HCTZ) are determined after cocrystallization with 4-aminobenzoic acid (4-ABA). Analysis has been performed to understand how those variations lead to alteration of physical properties and chemical reactivity in the cocrystal HCTZ-4ABA. IR and Raman characterizations were performed along with quantum chemical calculations. A theoretical investigation of hydrogen bonding interactions in HCTZ-4ABA has been conducted using two functionals: B3LYP and wB97X-D. The results obtained by B3LYP and wB97X-D are compared which leads to the conclusion that B3LYP is the best applied function (density functional theory) to obtain suitable results for spectroscopy. The chemical reactivity descriptors are used to understand various aspects of pharmaceutical properties. Natural bond orbital (NBO) analysis and quantum theory of atoms (QTAIM) are used to analyze nature and strength of hydrogen bonding in HCTZ-4ABA. QTAIM analyzed moderate role of hydrogen bonding interactions in HCTZ-4ABA. The calculated HOMO-LUMO energy gap shows that HCTZ-4ABA is chemically more active than HCTZ drug. These chemical parameters suggest that HCTZ-4ABA is chemically more reactive and softer than HCTZ. The results of this study suggest that cocrystals can be a good alternative for enhancing physicochemical properties of a drug without altering its therapeutic properties.

Seasonal dynamics of airborne biomolecules influence the size distribution of Arctic aerosols.

Organic matter is crucial in aerosol-climate interactions, yet the physicochemical properties and origins of organic aerosols remain poorly understood. Here we show the seasonal characteristics of submicron organic aerosols in Arctic Svalbard during spring and summer, emphasizing their connection to transport patterns and particle size distribution. Microbial-derived organic matter (MOM) and terrestrial-derived organic matter (TOM) accounted for over 90% of the total organic mass in Arctic aerosols during these seasons, comprising carbohydrate/protein-like and lignin/tannin-like compounds, respectively. In spring, aerosols showed high TOM and low MOM intensities due to biomass-burning influx in the central Arctic. In contrast, summer exhibited elevated MOM intensity, attributed to the shift in predominant atmospheric transport from the central Arctic to the biologically active Greenland Sea. MOM and TOM were associated with Aitken mode particles (<100 nm diameter) and accumulation mode particles (>100 nm diameter), respectively. This association is linked to the molecular size of biomolecules, impacting the number concentrations of corresponding aerosol classes. These findings highlight the importance of considering seasonal atmospheric transport patterns and organic source-dependent particle size distributions in assessing aerosol properties in the changing Arctic.

On the FT-ICR mass spectrometry analysis of dissolved organic matter released by adsorbent during coal chemical wastewater treatment.

This study analyzed the dissolved organic matter (DOM) released by adsorbent during wastewater treatment. It was found that the adsorption method resulted in an organic removal efficiency of over 97 % for coal-to-olefin (CTO) wastewater, with the lowest value of 15.7 mg/L. The Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR MS) detected 4111 DOM in the wastewater, 4052 remaining DOM after first-stage anthracite (ANC) adsorption, and 1013 after second-stage macroporous adsorption resin (MAR). The removal degree of lipids in wastewater was the highest, followed by aliphatic/amino-acid/mini-peptides and lignin. During the adsorption process, the proportion of halogenated compounds (HCs) declined from 59.86 % to 38.63 % and 21.67 %. Additionally, freshly produced 2035 and 311 DOMs were found in the adsorption effluent of ANC and MAR, respectively, with HCs accounting for 34.71 % and 67.96 %. Upon flowing ultra-pure water through ANC and MAR, the effluent dissolved organic carbon (DOC) ranges were 1.118-3.574 mg/L and 1.014-2.557 mg/L, respectively. There were 159 and 131 species of DOM detected, respectively, with HCs content of 59.06 % and 45.02 %. Comparative experiments revealed the complex components of the wastewater promoting the release of organic matter on the adsorbent surface that further reacted to generate organic matter. However, fewer substances were released by the adsorbent.