Chemical Correlation Research Articles

Unraveling Potential Causative Components for the Deleterious Effect of Atmospheric Fine Particulate Matter on Red Blood Cells.

Atmospheric fine particulate matter (PM2.5) poses threats to the cardiovascular system. Red blood cells (RBCs) are the most abundant cells in blood, which are actively involved in multiple hematological diseases, such as blood clot formation and thrombosis. Exploring how PM2.5 with spatiotemporal heterogeneity influences the hematological system by targeting RBCs would help gain insights into the deleterious effects of PM2.5 and provide clues for finding the causative components therein. Herein, the PM2.5 samples collected from 3 urban sites in Beijing (i.e., Chaoyang, Shunyi, and Yanqing districts) during 4 seasons of 2022 were studied for their toxicities to mouse RBCs, and the main contributing components were further explored through chemical analysis and correlation measure. The results showed that exposure to PM2.5 samples decreased adenosine triphosphate (ATP) levels and increased phosphatidylserine (PS) externalization of RBCs, causing cell morphological deformity. The Pearson correlation analysis showed that the aromaticity of the dissolved organic matter (DOM) in PM2.5 samples was positively correlated with PS exposure of RBCs, showing that the lignin-like compounds were the potential contributors. The negative correlation of zeta potentials of PM2.5 samples with PS exposure of RBCs showed the particle-derived bioactivities of this airborne pollutant. The simulative test based on artificial nanomaterials of carbon black (CB) and oxidized CB (OCB) confirmed the crucial role of particulate carbon in PM2.5-induced effects on RBCs, and soot with a certain oxidation degree was, thus, recognized as another contributor, given its ubiquitous existence in PM2.5 samples. This study, for the first time, revealed PM2.5-induced PS exposure of RBCs, and the causative components of DOM and soot were unraveled. Considering the inevitable contact of airborne PM2.5 with RBCs in the blood circulatory system, the findings obtained herein would help bridge the gap between PM2.5 exposure and the risk of cardiovascular diseases, like thrombogenesis.

Chemical structure characterization of polysaccharides using diffusion ordered NMR spectroscopy (DOSY)

The potential of DOSY NMR spectroscopy to distinguish the linkage pattern of chemically related polysaccharides was evaluated using β-glucans isolated from yeast (Saccharomyces cerevisiae) and mushroom (Pleurotus eryngii). Laminarin from Laminaria digitata was included for chemical shift comparison. Characterization through methylation and 1D/2D NMR analysis showed that all the samples were constituted by →3)-Glcp-(1→; →3,6)-Glcp-(1→; Glcp-(1→ and →6)-Glcp-(1→ linkages. The results obtained allowed the identification of the well-known chemical structure of laminarin. Moreover, DOSY demonstrated that the units →3)-Glcp-(1→ and →6)-Glcp-(1→ from yeast β-glucans, presented the same diffusion time. For the mushrooms β-glucans, the diffusion time of these units were different, confirming that they belong to distinct polysaccharides. The yeast and the mushroom polysaccharide samples presented the same NMR correlations, but after DOSY analysis, different structures could be proposed. Therefore, DOSY NMR spectroscopy could be a tool for the identification of different linkage patterns of polysaccharides belonging to the same group and may be a useful contribution to the chemical structure and biological activity correlation studies of such structures.

Isolation and Characterization of Stigmasterol from Psidium guajava Leaves: A Promising Bioactive Compound with Therapeutic Potential

This study aimed to isolate and characterize bioactive compounds from the leaves of Psidium guajava Linn. The hydroethanolic extract yielded 32% (80 g) from the crude material, which was subjected to column chromatography for fractionation. Structural elucidation of the isolated compound was performed using 1D and 2D Nuclear Magnetic Resonance (NMR) spectroscopy, including COSY, HSQC, and HMBC experiments. The spectral data confirmed the presence of stigmasterol, characterized by its distinct chemical shifts and long-range correlations between carbon and proton atoms. Stigmasterol was isolated as a white, crystalline solid and identified by its unique physio-chemical properties, such as solubility in organic solvents, a melting point of 163-164°C, and molecular formula C29H48O. This compound is known for its significant biological activities, including antibacterial, antimalarial, anti-inflammatory, antioxidant, and anticancer effects. By employing advanced techniques like 1D and 2D NMR spectroscopy, the study provides precise structural elucidation of stigmasterol, contributing to natural product research and reinforcing the medicinal potential of guava leaves as a source of pharmacologically active compounds. This adds to the existing knowledge of the plant’s bioactive components and their applications in medicinal chemistry

Chemical and isotopic investigation of the I-type Bega Batholith, southeastern Australia: Implications for batholith compositional zoning and crustal evolution in accretionary orogens

Cordilleran granitic batholiths represent significant episodes of crustal growth and differentiation, and commonly display lateral isotopic and chemical variations. Establishing the tectono-magmatic processes responsible for generating this compositional asymmetry is important for understanding crustal evolutionary processes throughout the Phanerozoic. The Bega Batholith, an example of a ‘Cordilleran style’ granite batholith, is the largest I-type Siluro-Devonian granite complex in the Lachlan Fold Belt (LFB) of southeastern Australia and comprises seven granite supersuites that display systematic lateral isotopic and chemical asymmetry. From west to east towards the present-day continental margin, an increase in the content of Na2O, Sr, Al2O3, and P2O5, with concomitant decreases in CaO, Sc, Rb, and V are observed. In the same direction, whole-rock initial 87Sr/86Sr decreases from 0.7098 to 0.7039, εNd values increase from −8.3 to +4.4, and δ18O decreases from 10.2 ‰ to 7.9 ‰. Depleted-mantle model ages also decrease from ca. 1800 Ma in the west to 600 Ma in the east. Here, we address whether these chemical and isotopic variations were generated by interaction between two distinct components (mantle-derived magmas and supracrustal sources) or were alternatively produced by partial melting of infracrustal source rocks formed sequentially by much earlier episodes of crustal underplating. Combined whole-rock Nd-Sr-O isotopic and geochemical analyses indicate that several I-type supersuites exhibit chemical and isotopic correlations consistent with two-component magma mixing. This new evidence challenges the long-held view that I-type granites derive exclusively from the melting of infracrustal sources, and that granite terranes represent wholesale crustal reworking rather than new crustal growth. Our results show that the compositional zoning within the Bega Batholith is multifaceted. Firstly, the presence of two discrete mantle sources endows chemically and isotopically distinct eastern and western segments in the batholith. Secondly, within these compositionally distinct regions the lateral compositional changes across supersuites derives from mixing between mantle-derived and supracrustal sources. Finally, progressive extension within a developing back-arc environment regulates the ratio of crust-mantle contributions and compositional architecture of each I-type supersuite.

Interplay between disorder and electronic correlations in compositionally complex alloys

Owing to their exceptional mechanical, electronic, and phononic transport properties, compositionally complex alloys, including high-entropy alloys, represent an important class of materials. However, the interplay between chemical disorder and electronic correlations, and its influence on electronic structure-derived properties, remains largely unexplored. This is addressed for the archetypal CrMnFeCoNi alloy using resonant and valence band photoemission spectroscopy, electrical resistivity, and optical conductivity measurements, complemented by linear response calculations based on density functional theory. Utilizing dynamical mean-field theory, correlation signatures and damping in the spectra are identified, highlighting the significance of many-body effects, particularly in states distant from the Fermi edge. Electronic transport remains dominated by disorder and potentially short-range order, especially at low temperatures, while visible-spectrum optical conductivity and high-temperature transport are influenced by short quasiparticle lifetimes. These findings improve our understanding of element-specific electronic correlations in compositionally complex alloys and facilitate the development of advanced materials with tailored electronic properties.

Insights into Ligand-Mediated Activation of an Oligomeric Ring-Shaped Gene-Regulatory Protein from Solution- and Solid-State NMR

The 91 kDa oligomeric ring-shaped ligand binding protein TRAP (trp RNA binding attenuation protein) regulates the expression of a series of genes involved in tryptophan (Trp) biosynthesis in bacilli. When cellular Trp levels rise, the free amino acid binds to sites buried in the interfaces between each of the 11 (or 12, depending on the species) protomers in the ring. Crystal structures of Trp-bound TRAP show the Trp ligands are sequestered from solvent by a pair of loops from adjacent protomers that bury the bound ligand via polar contacts to several threonine residues. Binding of the Trp ligands occurs cooperatively, such that successive binding events occur with higher apparent affinity but the structural basis for this cooperativity is poorly understood. We used solution methyl-TROSY NMR relaxation experiments focused on threonine and isoleucine sidechains, as well as magic angle spinning solid-state NMR 13C–13C and 15N-13C chemical shift correlation spectra on uniformly labeled samples recorded at 800 and 1200 MHz, to characterize the structure and dynamics of the protein. Methyl 13C relaxation dispersion experiments on ligand-free apo TRAP revealed concerted exchange dynamics on the µs-ms time scale, consistent with transient sampling of conformations that could allow ligand binding. Cross-correlated relaxation experiments revealed widespread disorder on fast timescales. Chemical shifts for methyl-bearing side chains in apo- and Trp-bound TRAP revealed subtle changes in the distribution of sampled sidechain rotameric states. These observations reveal a pathway and mechanism for induced conformational changes to generate homotropic Trp-Trp binding cooperativity.

Stonikacidin A, an Antimicrobial 4-Bromopyrrole Alkaloid Containing L-Idonic Acid Core from the Northwestern Pacific Marine Sponge Lissodendoryx papillosa.

Stonikacidin A (1), the first representative of a new class of 4-bromopyrrole alkaloids containing an aldonic acid core, was isolated from the marine sponge Lissodendoryx papillosa. The compound is named in honor of Prof. Valentin A. Stonik, who is one of the outstanding investigators in the field of marine natural chemistry. The structure of 1 was determined using NMR, MS analysis, and chemical correlations. The L-idonic acid core was established by the comparison of GC, NMR, MS, and optical rotation data of methyl-pentaacetyl-aldonates obtained from the hydrolysis products of 1 and standard hexoses. The L-form of the idonic acid residue in 1 was confirmed by GC analysis of pentaacetate of (S)-2-butyl ester of the hydrolysis product from 1 and compared with corresponding derivatives of L- and D-idonic acids. The biosynthetic pathway for stonikacidin A (1) was proposed. The alkaloid 1 inhibited the growth of Staphylococcus aureus and Escherichia coli test strains, as well as affected the formation of S. aureus and E. coli biofilms. Compound 1 inhibited the activity of sortase A. Molecular docking data showed that stonikacidin A (1) can bind with sortase A due to the interactions between its bromine atoms and some amino acid residues of the enzyme.

AChE inhibitory activity of N-substituted natural galanthamine derivatives

Galanthamine derivatives are known for their AChE inhibitory activity. Among them, galanthamine has been approved for treatment of Alzheimer’s disease. N-Acetylnorgalanthamine (narcisine) and N-(2′-methyl)allylnorgalanthamine (the most potent natural AChE inhibitor of galanthamine type) were synthetized using N-norgalanthamine as a precursor. The NMR data described previously for narcisine were revised by two-dimensional 1H–1H and 1H–13C chemical shift correlation experiments. AChE inhibitory assays showed that N-acetylnorgalanthamine and N-formylnorgalanthamine (with previously unknown activity) are 4- and 43-times, respectively, less potent than galanthamine. In vitro (AChE inhibitory) and in silico (docking, ADME) assays and comparison of N-(2′-methyl)allylnorgalanthamine with galanthamine prove that this molecule is a very promising natural AChE inhibitor (33-times more potent than galanthamine) which further in vivo studies would provide better estimation about its applicability as a drug.

Characterization of Structure-Surface Correlations in Ointments Using Surface Tensiometry within the Concept of an Integrated Analytical Approach.

In recent years, integrated data analysis has proven to be a valuable method for investigating complex systems, whether artificial or natural. The integrated analytical approach allows the simultaneous integration of data acquired from different analytical techniques employed for the same sample at the same time, leading to an expansion of the amount of information available. Surface tensiometry is a technique that was recently introduced in the Integrated Analytical Approach for investigating pharmaceutical dosage forms for topical application. Therefore, studies of rheological characterization, release, and skin permeation can be integrated with surface tensiometry measurements to develop chemical and rheological-surface correlation models, providing a new method for the quality control and process control of semisolid preparations. In this context, the aim of this research is to validate the utility of surface tensiometry measurements in the Integrated Analytical Approach and utilize these data to gain insights into the structure-surface correlation. The preparations chosen for this study were a PEG-gel, a lipogel, and an O/W cream containing carnitine as a model drug. The formulations were characterized using rheological measurements and evaluated for their carnitine release performance. Furthermore, surface tensiometry measurements were performed to rapidly and noninvasively assess the influence of carnitine on the surface properties of the semisolid preparations investigated. Our work demonstrated a close correlation between surface energy and structural data, showing the importance of surface tensiometry contribution in the noninvasive and rapid evaluation of the presence of carnitine in semisolid formulations.

Effects of Different Microbial Fertilizers on Soil Quality and Maize Yield in Coastal Saline Soil

Microbial fertilizers have the characteristics of high efficiency and environmental protection in improving saline soils, and the application of functional microbial fertilizers is of great significance for the green abatement of saline barriers and the improvement of soil quality in coastal areas. The experiment was based on moderately saline soil in the coastal area of Hebei Province, with corn as the indicator crop, on the basis of conventional chemical fertilizer application. Different microbial fertilizer treatments, namely, T1 （conventional chemical fertilizer 750 kg·hm-2 + compound microbial agent 75 kg·hm-2）, T2 （conventional chemical fertilizer 750 kg·hm-2 + Bacillus megaterium 300 kg·hm-2）, T3 （conventional chemical fertilizer 750 kg·hm-2 + B. mucilaginosus 300 kg·hm-2）, T4 （conventional chemical fertilizer 750 kg·hm-2 + organic silicon fertilizer 600 kg·hm-2）, T5 （conventional chemical fertilizer 750 kg·hm-2 + bio-organic fertilizer 600 kg·hm-2）, T6 （conventional fertilizer 750 kg·hm-2 + active microalgae 15 kg·hm-2）, and CK （only fertilizer 750 kg·hm-2）, were used for these seven treatments, to study the effects of different microbial fertilizers on soil nutrients, salinity, bacterial community, and corn yield and economic efficiency during two critical periods （V12 stage and maturity stage） of corn. The results showed that compared with that in CK, T1 significantly increased soil total nitrogen （TN） and available phosphorus （AP） contents during the whole growth period. Over the whole reproductive period, soil organic matter （OM） at maturity increased by 10.35% over the V12 stage compared to that in CK, but there was no significant difference between treatments. Compared with that in CK, T5 and T6 significantly reduced soil total salinity and Ca2+ content during the whole growth period by an average of 14.51%-18.48% and 24.25%-25.51%. T1 significantly increased the bacterial diversity index over the whole growth period by 45.16% compared to that in CK. The dominant soil phyla were Actinobacteria, Proteobacteria, Acidobacteria, and Chloroflexi, and the dominant genera were Bacillus and Geminicoccaceae. The most abundant functions of the bacterial community in the study area were chemoheterotrophy and aerobic chemoheterotrophy, with average relative abundances of 28.89% and 27.11%, and T3 and T6 significantly improved soil N cycling function. The results of redundancy analysis （RDA） indicated that Na+, SO42-, pH, and EC were important factors driving the structure of the bacterial community, and correlation heatmaps showed that Na+, SO42-, pH, and EC were significantly and positively correlated mainly with the phylum Planctomycetota, whereas soil OM and TN were significantly and positively correlated with Cyanobacteria. Compared with that in CK, T6 increased the relative abundance of Cyanobacteria and optimized the bacterial community structure during the whole growth period. Using recommended dosages of bacterial fertilizers T1 and T6 increased maize yield by 7.31%-24.83% and economic efficiency by 9.05%-23.23%, respectively. The preliminary results of soil chemical properties and yield correlation analysis revealed that EC, AP, HCO3-, and Mg2+ were the obstacle factors limiting soil productivity in coastal areas. In conclusion, the use of the compound bacterial agent （T1） and active microalgae （T6） at the recommended dosage can significantly enhance soil nutrients, reduce salinity, and improve the structural diversity of soil bacterial communities, which not only ensures the increase in maize yield and efficiency but also realizes the efficient use of microbial fertilizers and the improvement of soil quality.

Comparative metabolomics study on the secondary metabolites of the red alga, Corallina officinalis and its associated endosymbiotic fungi.

Marine endosymbionts have gained remarkable interest in the last three decades in terms of natural products (NPs) isolated thereof, emphasizing the chemical correlations with those isolated from the host marine organism. The current study aimed to conduct comparative metabolic profiling of the marine red algae Corallina officinalis, and three fungal endosymbionts isolated from its inner tissues namely, Aspergillus nidulans, A. flavipes and A. flavus. The ethyl acetate (EtOAc) extracts of the host organism as well as the isolated endosymbionts were analyzed using ultra-high performance liquid chromatography coupled to high resolution tandem mass spectrometry (UHPLC-MS/MS)in both positive and negative ion modes, applying both full scan (FS) and all ion fragmentation (AIF) modes. Extensive interpretation of the LC-MS/MS spectra had led to the identification of 76 metabolites belonging to different phytochemical classes including alkaloids, polyketides, sesquiterpenes, butyrolactones, peptides, fatty acids, isocoumarins, quinones, among others. Metabolites were tentatively identified by comparing the accurate mass and fragmentation pattern with metabolites previously reported in the literature, as well as bioinformatics analysis using GNPS. A relationship between the host C. officinalis and its endophytes (A. flavus, A. nidulans, and A. flavipes) was discovered. C. officinalis shares common metabolites with at least one of the three endosymbiotic fungi. Some metabolites have been identified in endophytes and do not exist in their host. Multivariate analysis (MVA) revealed discrimination of A. flavipes from Corallina officinalis and other associated endophytic Aspergillus fungi (A. flavus and A. nidulans).

The correlation between chemical ingredients and acute toxicity of Psoraleae Fructus and two classic prescriptions

Objective: To compare the acute toxicity and chemical ingredients of Psoraleae Fructus (PF) with those of two classic prescriptions, Ershen Wan (ESW) and Sishen Wan (SSW). Methods: Based on classical toxicological methods, body weight, food and water consumption, lethal conditions, and toxic reactions were recorded after administering single oral doses of PF, ESW, and SSW. The 50% lethal dose (LD50) values of PF and ESW and the maximum tolerance dose (MTD) of SSW were determined. In addition, PF, ESW, and SSW constituents were detected using ultra-high-performance liquid chromatography/mass spectrometry (UPLC-MS), and the spectrum-toxicity correlation was analyzed. Results: The LD50 of PF and ESW were 53.9 g/kg/day (46.2–63.0 g/kg/day, 95% confidence limit [CL]) and 68.3 g/kg/day (59.0–78.9 g/kg/day, 95% CL), which were respectively about 40 and 50 times the human daily dosage. The MTD of SSW was 41.0 g/kg/day, indicating the highest safety. What can be inferred from the chemical ingredients and toxicity correlation analyses is that compatibility reduced the contents of 13 potential hepatotoxin compounds in PF. Conclusions: The classic compatibility of ESW and SSW effectively attenuated the hepatotoxicity of PF, which was related to the reduced content of potentially toxic substances, particularly coumarins. This study explored the principles of attenuating the toxicity of classic prescriptions to provide a reference for the rational clinical use of PF.

Dating metamorphic processes and identifying 87Sr/86Sr inheritance using volume-coupled Rb/Sr geochronology and geochemistry of in situ white mica: A demonstration with HP/LT rocks from Syros, Greece

High-pressure/low-temperature rocks from two well-studied outcrops of the Cycladic Blueschist Unit on Syros are used to demonstrate the advantages of volume-coupled 87Rb/87Sr geochronology and geochemistry of in situ white mica. Single-spot Rb/Sr dates are interpreted based on the microstructural position of white mica combined with its chemical information, and the results are discussed within the tectonic framework of the island. The first outcrop on Katerghaki cape exposes rigid blocks of foliated eclogite within well-foliated blueschist, whereas the second outcrop on Delfini peninsula comprises massive eclogitic blocks, likely of metasomatic origin, hosted within blueschist that are interlayered with white mica schists. The rheological contrasts exhibited in both outcrops preserve (near-)peak HP/LT metamorphism/metasomatism (eclogites) followed by retrogression and deformation in lower P-T conditions (blueschist, micaschist). The white mica in eclogite from both outcrops are in equilibrium with the HP/LT mineral assemblages, do not show chemical zoning nor systematic chemical variations, and yield uniform single-spot Rb/Sr dates. Weighted averages of the Rb/Sr dates are 48.2 ± 3.7 Ma (MSWD: 0.9, n: 34; Katerghaki) and 44.5 ± 3.1 Ma (MSWD: 0.7, n: 28; Delfini), interpreted as (near-)peak HP/LT metamorphism and metasomatism, respectively, overlapping with published garnet LuHf and SmNd geochronology of the corresponding outcrops. White mica in the Katerghaki blueschist and the Delfini micaschist exhibit significant chemical zoning and correlations of Ti with major and trace elements (Al, Fe, Mg, Rb, Sr, Zn, Ba, Nb). Weighted age averages were calculated from Rb/Sr dates corresponding to high-Ti and low-Ti white mica compositions. The blueschist yields ages of 56.0 ± 10.6 Ma (MSWD: 2.2, n: 20/80) and 36.3 ± 2.1 Ma (MSWD: 0.9, n: 20/80), whereas the micaschist produced ages of 43.7 ± 3.5 Ma (MSWD: 0.5, n: 14/53) and 31.9 ± 2.7 Ma (MSWD: 1.0, n: 13/53), respectively. These results are interpreted to resolve the timing of fluid-mediated isotopic re-equilibration of white mica during deformation and retrogression (low-Ti), and reflect 87Sr/86Sr inheritance from the earlier HP/LT history (high-Ti). Overall, the results demonstrate that coupling 87Rb/87Sr geochronology with geochemistry of white mica in situ is advantageous for evaluating Rb/Sr datasets that may possess a single mica population (eclogites) or are affected by 87Sr/86Sr inheritance (blueschist, micaschist) in order to interpret geologically meaningful ages.

Effects of agriculture and urbanization on the geochemistry of the Scioto River, Ohio

Despite efforts to reduce nonpoint source contamination of water resources, agriculture and urbanization remain primary sources that impair surface water quality. The Scioto River in Ohio, USA has headwaters in land dominated by primarily row-crop agriculture, then flows through metropolitan Columbus, the 14th largest city in the U.S. The river serves as a major drinking water source for the city and is dammed to form two reservoirs. The Scioto River was sampled for major ions, nutrients, and select trace elements weekly to monthly at five locations along changing agricultural and urban land use. Dissolved concentrations of many analytes were highest at the most upstream agricultural location, decreased to downtown Columbus, and increased at the location furthest downstream in agricultural land. The same trend was observed in discharge-weighted yields. Because much of the study area is underlain by carbonate bedrock, correlations with Ca2+ were likely to indicate a primarily geogenic source of the solute. Elements with moderate to strong positive correlations with Ca2+ included SO42−, Ni2+, Rb+, Mo6+, and Ba2+. Inorganic N species, emanating primarily from an agricultural source, had negative relationships with Ca2+. Concentration-discharge relationships revealed chemostatic to weak dilution of analytes positively correlated with Ca2+, suggesting a geogenic source of these elements that was weakly diluted with increasing discharge. Cu2+ showed a positive concentration-discharge slope, suggesting an anthropogenic input, but a defined source was not identified. Dams on the Scioto River that form drinking water reservoirs dampened chemical correlations and concentration-discharge relationships. Both agricultural and urban sources influence the river's chemistry based on hydroclimatic conditions and land use. Higher frequency sampling of the Scioto River during high flows allowed for a more nuanced understanding of sources of solutes to the river compared to previous work. Continued water quality monitoring is imperative to maintain and protect water quality resources, especially as urban populations are predicted to grow significantly in the next century.

Visible-light-mediated synthesis, NMR analysis and X-ray crystal structure of dihydrocyclobuta[b]naphthalene-3,8-diones

An efficient, concise, and green visible-light-mediated [2 + 2] cycloaddition reaction for the diastereoselective synthesis of dihydrocyclobuta[b]naphthalene-3,8-diones starting from readily available 1,4-naphthoquinones and alkynes under mild and clean conditions without using any photocatalysts is reported. The products could be obtained under blue LED (460 nm) irradiation at ambient temperature in 4 h with perfect regioselectivity and remarkable functional group tolerance. To discuss the special patterns of cyclobutene protons, to identify its cis-conformation, NMR spectra analysis (1D-NMR and 2D-NMR) was conducted in details by the chemical shifts, couplings and correlations. X-Ray Diffraction of 3ak confirmed its cis-conformation, and all the compounds were unequivocally confirmed by NMR, HRMS and XRD analysis. XRD analysis of 3ak further aids to disclose the reason why the cyclobutene and benzene rings are almost in the same plane.

Quantifying chemical correlations between fruits and processed fruit products: A non-targeted analysis approach

Juices and beverages are produced by industry for long-distance distribution and shelf-stability, providing valuable nutrients. However, their nutritional value is often underestimated due to insufficient analytical methods. We have employed non-targeted analysis through a standardized analytical protocol, taking advantage of Data Independent Acquisition (DIA) technique and a novel Chromatographic Retention Behavior (CRB) data deconvolution algorithm. After analyzing 9 fruits and their products, correlations between fruits and their juices are accurately digitalized by similarities of their LC-MS fingerprints. We also specify non-targeted molecules primarily associate with nutrient loss in these analyzed juice products, including nitrogenous nutrients, flavonoids, glycosides, and vitamins. Moreover, we unveiled previously unreported fruit-characteristic metabolites, of which reconstituted-from-concentrate (RFC) juices contain over 40% of the content found in their fresh counterparts. Conclusively, our method establishes a quantitative benchmark for rational selection of RFC juices to substitute natural fruits.

Using Abundant 1H Polarization to Enhance the Sensitivity of Solid-State NMR Spectroscopy.

Solid-state NMR spectroscopy has been playing a significant role in elucidating the structures and dynamics of materials and proteins at the atomic level for decades. As an extremely abundant nucleus with a very high gyromagnetic ratio, protons are widely present in most organic/inorganic materials. Thus, this Perspective highlights the advantages of proton detection at fast magic-angle spinning (MAS) and presents strategies to utilize and exhaust 1H polarization to achieve signal sensitivity enhancement of solid-state NMR spectroscopy, enabling substantial time savings and extraction of more structural and dynamics information per unit time. Those strategies include developing sensitivity-enhanced single-channel 1H multidimensional NMR spectroscopy, implementing multiple polarization transfer steps in each scan to enhance low-γ nuclei signals, and making full use of 1H polarization to obtain homonuclear and heteronuclear chemical shift correlation spectra in a single experiment. Finally, outlooks and perspectives are provided regarding the challenges and future for the further development of sensitivity-enhanced proton-based solid-state NMR spectroscopy.

The Molecular Structural Analysis of Biologically Important Catechol Molecule: An Integrative Perspective from Experiments and Futuristic Tools

Background: Catechol is a phenolic molecule found naturally in plants. It is also known as pyrogallic acid or 1, 2-dihydroxybenzene. Catechol is currently produced commercially by decarboxylating gallic acid at high temperatures and pressures. Aims and Objectives: This research aimed to understand the biological importance of catechol and perform molecular structural analysis on catechol molecules. Methods: Catechol (1, 2, dihydroxy benzene) was studied via computational analysis by employing the use of DFT and B3LYP methods. Hirshfeld analysis was carried out to investigate crystal intermolecular interactions, and the NBO study was performed to study chemical donating and accepting interactions. Moreover, the computational study was performed using FTIR, HNMR and other instrumentation like AIM theory for circular dichroism data. Results: Furthermore, the surface iso-projection study and binding energy results did prove to run in alignment with experimentally obtained values from the computational studies. Fukui functional study and molecular electrostatic potential were utilized in the study to investigate interactions between anionic and cationic sites of catechol. In addition, molecular dynamic simulations revealed that biomolecular stability was also present. Thus, the antibiotic efficacy of catechol displayed chemical oxidative interactions that exhibited close chemical correlations with ascorbic acid, ellagic acid, and gallic acid. Conclusion: The catechol has been examined experimentally and theoretically. The results were compared with catechol spectra, including IR and UV-visible spectra generated through computer analysis. The experimentally observed spectra were found to be in parallel with theoretical data. According to drug-likeness investigations, the following compounds, gallic acid, ellagic acid, and ascorbic acid, were found to be closely related to catechol as an antibiotic. Hence, it can be concluded that catechol, whether in its entirety or in a portion, is a potent antibacterial, anti-inflammatory, and anti-malarial drug.

Use of melt blending to synthesize wood plastic composites containing modified steel slag: a study

ABSTRACT .The novel modified steel slag/wood-plastic composites were innovatively prepared by melt blending with melt pressure 4.8 MPa ascribed to simpler operation. The addition of modified steel slag could be grafted on the molecular chain of polyethylene and wood powder using melt blending, producing chemical correlations. Their higher flexural strengths in the range of 24.78~32.35 MPa in accordance with GB/T 24137-2009 were used as indoor and outdoor decorative panels. Especially, the wood-plastic composite with 16 wt.% modified steel slag possessed the most optimal tensile strength and flexural strength achieving 17.36 MPa and 32.35 MPa which increased by 16.1% and 9.1% compared with talc powder/wood-plastic composites, respectively. Moreover, modified steel slag containing aluminum oxide, silicon dioxide, magnesium oxide and phosphorus pentoxide combined with residual substances of polyethylene and wood powder, resulting in a rapidly condensed form as a protective shield during combustion, increasing char yields as well as heat resistance.

Study on modes of occurrence and selective leaching of lithium in coal gangue via grinding-thermal activation

Lithium (Li), an important strategic metal, has been paid attention to by researchers, entrepreneurs, and political circles, especially its recovery from coal-based solid waste. In this paper, the occurrence modes of Li in coal gangue (CG) have been studied through sequential chemical extraction, distribution correlation, and intercalation-leaching test. The CG was pretreated via grinding-thermal activation to selectively leach Li. The correlation between Li and magnesium (Mg) during the leaching process was also investigated. Finally, the migration mechanism of Li during the grinding-thermal activation process was analyzed using solid-state nuclear magnetic resonance for the first time. The results of the first three experiments demonstrated that Li primarily exists within the kaolinite. The extraction of Li from CG after grinding-thermal activation is 44.82 % using 0.2 M (NH4)2SO4 (pH = 4.0), while aluminum (Al) was almost insoluble, exhibiting the selective leaching of Li. 84.76 % of Li and 17.63 % of Al are obtained at pH = 1.0. The correlation analysis result suggests that lithium ions (Li+) exist in the octahedron of the lattice as charge compensation. The migration mechanism is explained by the chemical shift of Li+, which moves from −0.196 ppm (raw, in the octahedron) to −0.319 ppm (ground, octahedral destruction) and further to −0.564 ppm (thermal activation, out of the octahedron). This paper can provide a theoretical basis for the occurrence of Li and a new method for selective extraction of Li from CG.