Structural Differences Research Articles

Gut Microbiome and Metabolome Modulation by High-Hydrostatic-Pressure-Processed Tomato Juice.

High hydrostatic pressure (HHP) is a non-thermal pasteurization technology for the enhancement of food products' safety and quality. The components of tomato juice can be affected by HHP processing. Little is known about the effects of HHP-processed tomato juice on the gut microbiome and metabolism. Here, we performed high-throughput sequencing and metabolomics profiling to determine the critical differences in gut microbiota structure and metabolic profiles in mice administered with HHP-processed tomato juice. Tomato juice administration significantly increased the gut bacterial alpha diversity and the relative abundance of Bacteroides. The mice administered with HHP-processed tomato juice were characterized by the enrichment of Bacteroidetes, Alistieps, and Faecalibaculum compared with those administered with HTST-processed tomato juice. Moreover, HHP-processed tomato juice promoted SCFA levels, which were positively correlated with the enriched Alistieps. Our results show that HHP-processed tomato juice may drive healthy gut microbes and metabolites.

Cryo-EM structure of rotavirus B NSP2 reveals its unique tertiary architecture.

Rotavirus (RV) NSP2 is a multifunctional RNA chaperone that exhibits numerous activities that are essential for replication and viral genome packaging. We performed an in silico analysis that highlighted a distant relationship of NSP2 from rotavirus B (RVB) to proteins from other human RVs. We solved a cryo-electron microscopy structure of RVB NSP2 that shows structural differences with corresponding proteins from other human RVs. Based on the structure, we identified amino acid residues that are involved in RNA interactions. Anisotropy titration experiments showed that these residues are important for nucleic acid binding. We also identified structural motifs that are conserved in all RV species. Collectively, our data complete the structural characterization of rotaviral NSP2 protein and demonstrate its structural diversity among RV species.IMPORTANCERotavirus B (RVB), also known as adult diarrhea rotavirus, has caused epidemics of severe diarrhea in China, India, and Bangladesh. Thousands of people are infected in a single RVB epidemic. However, information on this group of rotaviruses remains limited. As NSP2 is an essential protein in the viral life cycle, including its role in the formation of replication factories, it may be a target for future antiviral strategy against viruses with similar mechanisms.

자동차 산업 공급 네트워크의 상류와 하류 구성 동인의 비교

Modern industry is a competition between supply networks. Knowing and managing the supply network well is an essential survival requirement for a company. There is a difference in orientation between the upstream and downstream of the supply network, which causes structural differences between the upstream and downstream. This study aims to reveal the differences in the configuration drivers of the upstream and downstream automotive supply networks. Using transaction data from the automotive industry, we compared the drivers that constitute supply networks and create upstream and downstream links. The Exponential Random Graph Models (ERGMs) were used to evaluate the significance of configuration drivers, including company attributes, dyadic attributes, and structural characteristics. As a result, the age of supplier, size of the purchaser, sales of the purchaser, asset of the purchaser, transitivity, and activity were found to be common drivers of upstream and downstream. On the other hand, the age of the purchaser, the difference in sales between the two companies, and popularity were found to be significant drivers only in the downstream network. These research results are the first to empirically compare the upstream and downstream supply networks, and have academic contribution as the first step in finding the cause of the differences in network structure between the upstream and downstream networks.

Differential Effects of Soy Isoflavones on the Biophysical Properties of Model Membranes.

The effects that the main soy isoflavones, genistein and daidzein, have upon the biophysical properties of a model lipid bilayer composed of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) or DOPC with cholesterol (4 to 1 mol ratio) have been investigated by transbilayer water permeability, differential scanning calorimetry, and confocal Raman microspectroscopy. Genistein is found to increase water permeability, decrease phase transition temperature, reduce enthalpy of transition, and induce packing disorder in the DOPC membrane with an increasing concentration. On the contrary, daidzein decreases water permeability and shows negligible impact on thermodynamic parameters and packing disorder at comparable concentrations. For a cholesterol-containing DOPC bilayer, both genistein and daidzein exhibit an overall less pronounced effect on transbilayer water permeability. Their respective differential abilities to modify the physical and structural properties of biomembranes with varying lipid compositions signify a complex and sensitive nature to isoflavone interactions, which depends on the initial state of bilayer packing and the differences in the molecular structures of these soy isoflavones, and provide insights in understanding the interactions of these molecules with cellular membranes.

Effects of storage conditions on chemistry and technological properties of different cultivars of Chickpea

The impact of storage conditions, such as 40 °C, high humidities (55% and 65%), and storage (360 days), on the nutritional value, pasting, and functional properties, color differences, and quality of protein and starch in five Chickpea (Cicer arietinum) cultivars (Crown, Royal, Sierra, Orion, and Frontier) was determined. The Sierra cultivar had the highest initial moisture content (MC, 7.7 ± 0.01%), and MC increased over time for all samples stored at 55% and 65% RH and 21 °C. Protein (PC), total starch (TSC), and fat (FC) contents changed in all cultivars during storage. Under the same storage conditions (65% RH and 40 °C treatment), the Frontier variety had significantly higher PC at day zero (24.0 ± 0% dwb) and 360 (23.9 ± 0.2% dwb) compared to other cultivars, while no significant differences existed between other cultivars. A general upward trend in the pasting data was observed for all cultivars of the 360-day stored samples. In contrast, the gel firmness of the gels formed during Rapid Visco Analysis (RVA) was lower for the 360-day samples. Emulsion capacity (EC) and Foaming capacity (FC) changed significantly in all samples over time under the effects of different variables. Color analysis revealed reduced yellowness in all samples during storage. Also, lightness values decreased over time, indicating seed darkening during storage. Sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) showed the disappearance of major protein bands around 37 and 55 kDa after 360 days, indicating protein aggregation and structural alterations. Fourier transform infrared spectroscopy (FTIR) of amide II structures indicated interactions and differences in the secondary structure of proteins in the samples stored for 360 days. Starch analysis via SEM revealed protein-coated starch granules, indicating protein-starch interactions occurred during storage. Harsh storage conditions (65% RH and 40 °C) significantly affected nutritional quality, functional and pasting properties, and protein chemistry of chickpeas and should be avoided for extended storage.

Microbiological monitoring of a multidisciplinary medical organization: the basis of strategic planning in the framework of the implementation of epidemiological safety

Relevance. Monitoring of antibiotic resistance and the frequency of isolation of microorganisms at the regional level in each medical organization is of paramount importance for the implementation of epidemiological safety. Objective. To identify the main microbiological trends based on the analysis of the microflora of patients in a single — profile hospital in order to implement weaknesses in strategic planning activities. Materials and methods. A comprehensive analysis of the pharmacoepidemiological results of the consumption of antimicrobial drugs with calculated drug resistance indices and microbiological monitoring data demonstrated the presence of weaknesses and strengths for the strategic development of a multidisciplinary hospital at the regional level in terms of epidemiological safety. Results . Statistically significant differences in the microbiological structure of pathogens are predetermined by the profile of medical care. The main trends in the change in the microflora of a multidisciplinary hospital as a whole are the prevalence of fungal and gram-negative pathogens over gram-positive ones. The presence of a relatively high index of consumpion of cephalosporins of 3–4 generations, fluoroquinolones, carbapenems, protected penicillins determines the high drug resistance index of Klebsiella pneumoniae (0.86) and characterizes the main microbiological trends of a multidisciplinary clinic. Conclusion. Risk stratification by the level of multidrug-resistant pathogens, the use of deterrent strategies for prescribing antimicrobials, the implementation of educational modules, the evaluation of the effectiveness and monitoring of the risk stratification program with in the framework of antimicrobial technologies, the analysis of microbial landscape data using decision support programs are the main tasks of the functioning of a multidisciplinary team of specialists in a multidisciplinary clinic to control antibiotic resistance.

Depression and anxiety symptom network structure among patients with coronary heart disease and association with quality of life: protocol for a multicentre cross-sectional and prospective longitudinal study

BackgroundAnxiety and depression are critical mental health problems among persons with coronary heart disease (CHD). The range of symptoms is an important stressor for adverse cardiovascular events, and these symptoms...

Comparative Study of the Orientation and Order Effects on the Thermoelectric Performance of 2D and 3D Perovskites.

Calcium titanium oxide has emerged as a highly promising material for optoelectronic devices, with recent studies suggesting its potential for favorable thermoelectric properties. However, current experimental observations indicate a low thermoelectric performance, with a significant gap between these observations and theoretical predictions. Therefore, this study employs a combined approach of experiments and simulations to thoroughly investigate the impact of structural and directional differences on the thermoelectric properties of two-dimensional (2D) and three-dimensional (3D) metal halide perovskites. Two-dimensional (2D) and three-dimensional (3D) metal halide perovskites constitute the focus of examination in this study, where an in-depth exploration of their thermoelectric properties is conducted via a comprehensive methodology incorporating simulations and experimental analyses. The non-equilibrium molecular dynamics simulation (NEMD) was utilized to calculate the thermal conductivity of the perovskite material. Thermal conductivities along both in-plane and out-plane directions of 2D perovskite were computed. The NEMD simulation results show that the thermal conductivity of the 3D perovskite is approximately 0.443 W/mK, while the thermal conductivities of the parallel and vertical oriented 2D perovskites increase with n and range from 0.158 W/mK to 0.215 W/mK and 0.289 W/mK to 0.309 W/mK, respectively. Hence, the thermal conductivity of the 2D perovskites is noticeably lower than the 3D ones. Furthermore, the parallel oriented 2D perovskites exhibit more effective blocking of heat transfer behavior than the perpendicular oriented ones. The experimental results reveal that the Seebeck coefficient of the 2D perovskites reaches 3.79 × 102 µV/K. However, the electrical conductivity of the 2D perovskites is only 4.55 × 10-5 S/cm, which is one order of magnitude lower than that of the 3D perovskites. Consequently, the calculated thermoelectric figure of merit for the 2D perovskites is approximately 1.41 × 10-7, slightly lower than that of the 3D perovskites.

Exploring chemical reactions to enhance thermal and dispersion stability of kraft and organosolv lignin

Lignin has been overlooked and used as a waste for long due to its complex and partially hydrophobic structure. Many efforts have been carried out to overcome these deficiencies and apply it as a high-value product, which are insufficient to reach the full potential of lignin in various advanced applications, since they require with procedures for the obtaining of more specific and fine-tuned chemical structures. This work focuses on the obtaining of differently structured hydrophilic lignins derived both from Kraft and organosolv isolation processes. The chemical structures of the different lignin types were studied, and the effect of the structural differences in the modification processes and their subsequent properties analyzed, valorizing their potential application for diverse purposes. The carboxymethylation and sulfomethylation reactions were carried out with the aim of enhancing the polarity of the lignin samples, while the methylation reaction aimed to obtain lignins with higher stability. The physicochemical analyses of the samples, carried out by FTIR, GPC, 31P NMR, 13C NMR, and HSQC NMR, verified the effectiveness of the chemical reactions and conditions selected, obtaining lignins with lower hydroxyl content, due to their substitution and insertion of carboxymetyl, sulfomethyl and methyl groups, therefore obtaining more condensed, aromatic and oxygenated aromatic carbon structures. While the methylation reaction was the most efficient in substituting the OH groups, due to its non-selectivity, OL showed higher modification yields than KL. In terms of the thermal and morphological properties, analyzed by DLS and TGA respectively, it was observed that the modified samples showed lower Z potential values, along with higher conductivity, being the sulfomethylated organosolv lignin the one showing the best results, which was also the one with the smallest particle size and polydispersity index. Finally, all the modified samples showed higher T50% values, suggesting a better stability towards degradation.

Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.

In our efforts to develop inhibitors selective for neuronal nitric oxide synthase (nNOS) over endothelial nitric oxide synthase (eNOS), we found that nNOS can undergo conformational changes in response to inhibitor binding that does not readily occur in eNOS. One change involves movement of a conserved tyrosine, which hydrogen bonds to one of the heme propionates, but in the presence of an inhibitor, changes conformation, enabling part of the inhibitor to hydrogen bond with the heme propionate. This movement does not occur as readily in eNOS and may account for the reason why these inhibitors bind more tightly to nNOS. A second structural change occurs upon the binding of a second inhibitor molecule to nNOS, displacing the pterin cofactor. Binding of this second site inhibitor requires structural changes at the dimer interface, which also occurs more readily in nNOS than in eNOS. Here, we used a combination of crystallography, mutagenesis, and computational methods to better understand the structural basis for these differences in NOS inhibitor binding. Computational results show that a conserved tyrosine near the primary inhibitor binding site is anchored more tightly in eNOS than in nNOS, allowing for less flexibility of this residue. We also find that the inefficiency of eNOS to bind a second inhibitor molecule is likely due to the tighter dimer interface in eNOS compared with nNOS. This study provides a better understanding of how subtle structural differences in NOS isoforms can result in substantial dynamic differences that can be exploited in the development of isoform-selective inhibitors.

Pore Structure and Factors Controlling Shale Reservoir Quality: A Case Study of Chang 7 Formation in the Southern Ordos Basin, China

The lithofacies types, pore structure differences, and main controlling factors on the shale reservoirs are vital problems that need to be addressed in the process of shale oil exploration and development. This study explores the Luohe oilfield in the southern Ordos Basin, which is composed of organic-rich shale in the Chang 7 member, to clarify the reservoir properties and analyze major factors affecting the reservoir quality. The shale reservoir can be divided into five lithofacies using ternary diagrams of TOC, argillaceous minerals, and siliceous minerals: high organic-rich siliceous shale (HOSS), high organic-rich argillaceous shale (HOAS), medium organic-rich siliceous shale (MOSS), medium organic-rich argillaceous shale (MOAS), and low organic-rich shale (LOS). The type of organic matter in the studied samples is mainly Type I kerogen and Type II kerogen, predominantly Type II1 kerogen. The kerogen mostly lie within the mature zone in the study area. Various types of pores have been identified in the studied shale: intergranular pores, intragranular pores, intercrystalline pores, organic matter pores, and seams around organic matter. The pores are commonly nanoscale to micrometer in scale, with diameters ranging from 10 nm to several microns. The S1 content in shale is positively correlated with the macropore content, indicating that macropores in shale are the main effective oil storage spaces and are important for oil-bearing reservoirs. There is a good positive relationship between the macropore volume of shale and the content of organic matter. Organic matter in the shale can be beneficial for generating organic matter pores, dissolution pores, and seams at organic matter edge, resulting in better physical properties of shale reservoirs. There is a negative relationship between the quartz/feldspar content and macropores content, indicating that quartz and feldspar are detrimental for the macropore volume development. The lithofacies type is one of the important factors controlling the macropore volume. MOAS and HOAS are favorable lithofacies for the development of macropores. The findings of this study can be utilized for hydrocarbon exploration and development in the lacustrine shale formation of the Ordos Basin and other similar basins.

Polygenic effects on the risk of Alzheimer's disease in the Japanese population.

Polygenic effects have been proposed to account for some disease phenotypes; these effects are calculated as a polygenic risk score (PRS). This score is correlated with Alzheimer's disease (AD)-related phenotypes, such as biomarker abnormalities and brain atrophy, and is associated with conversion from mild cognitive impairment (MCI) to AD. However, the AD PRS has been examined mainly in Europeans, and owing to differences in genetic structure and lifestyle, it is unclear whether the same relationships between the PRS and AD-related phenotypes exist in non-European populations. In this study, we calculated and evaluated the AD PRS in Japanese individuals using genome-wide association study (GWAS) statistics from Europeans. In this study, we calculated the AD PRS in 504 Japanese participants (145 cognitively unimpaired (CU) participants, 220 participants with late mild cognitive impairment (MCI), and 139 patients with mild AD dementia) enrolled in the Japanese Alzheimer's Disease Neuroimaging Initiative (J-ADNI) project. In order to evaluate the clinical value of this score, we (1) determined the polygenic effects on AD in the J-ADNI and validated it using two independent cohorts (a Japanese neuropathology (NP) cohort (n = 565) and the North American ADNI (NA-ADNI) cohort (n = 617)), (2) examined the AD-related phenotypes associated with the PRS, and (3) tested whether the PRS helps predict the conversion of MCI to AD. The PRS using 131 SNPs had an effect independent of APOE. The PRS differentiated between CU participants and AD patients with an area under the curve (AUC) of 0.755 when combined with the APOE variants. Similar AUC was obtained when PRS calculated by the NP and NA-ADNI cohorts was applied. In MCI patients, the PRS was associated with cerebrospinal fluid phosphorylated-tau levels (β estimate = 0.235, p value = 0.026). MCI with a high PRS showed a significantly increased conversion to AD in APOE ε4 noncarriers with a hazard rate of 2.22. In addition, we also developed a PRS model adjusted for LD and observed similar results. We showed that the AD PRS is useful in the Japanese population, whose genetic structure is different from that of the European population. These findings suggest that the polygenicity of AD is partially common across ethnic differences.

Extreme infectious titer variability in individual Aedes aegypti mosquitoes infected with Sindbis virus is associated with both differences in virus population structure and dramatic disparities in specific infectivity.

Variability in how individuals respond to pathogens is a hallmark of infectious disease, yet the basis for individual variation in host response is often poorly understood. The titer of infectious virus among individual mosquitoes infected with arboviruses is frequently observed to vary by several orders of magnitude in a single experiment, even when the mosquitoes are highly inbred. To better understand the basis for this titer variation, we sequenced populations of Sindbis virus (SINV) obtained from individual infected Aedes aegypti mosquitoes that, despite being from a highly inbred laboratory colony, differed in their titers of infectious virus by approximately 10,000-fold. We observed genetic differences between these virus populations that indicated the virus present in the midguts of low titer mosquitoes was less fit than that of high titer mosquitoes, possibly due to founder effects that occurred during midgut infection. Furthermore, we found dramatic differences in the specific infectivity or SI (the ratio of infectious units/viral genome equivalents) between these virus populations, with the SI of low titer mosquitoes being up to 10,000-fold lower than that of high titer mosquitoes. Despite having similar amounts of viral genomes, low titer mosquitoes appeared to contain less viral particles, suggesting that viral genomes were packaged into virions less efficiently than in high titer mosquitoes. Finally, antibiotic treatment, which has been shown to suppress mosquito antiviral immunity, caused an increase in SI. Our results indicate that the extreme variation that is observed in SINV infectious titer between individual Ae. aegypti mosquitoes is due to both genetic differences between virus populations and to differences in the proportion of genomes that are packaged into infectious particles.

HSC3D: A Python package to quantify three‐dimensional habitat structural complexity

Abstract Habitat structural complexity (HSC) is a key variable to help interpret ecological patterns and processes among different ecosystems. Existing metrics used to quantify HSC often, however, result in insufficient or biased representation of structural complexity. As such, our understanding of how HSC affects biodiversity and related ecological patterns is often limited by these measures. Recent advances in photogrammetry and computer vision have enabled the ability to reconstruct 3D habitats with high efficiency and accuracy. Point clouds, for example, better represent the structural properties of target objects with reduced sampling bias as compared to traditional formats like 2.5D raster (i.e. DEM, DSM, DTM). The analysis of point clouds is, however, limited by the lack of readily available packages with mathematically well‐defined metrics for ecologists to help interpret relevant HSC properties. To address this gap, novel metrics are provided in the present Python package HSC3D version 0.2.0, which allows quantification of structural complexity of targeted habitats based on photogrammetry point clouds. This package is designed to help ecologists better describe the structural characteristics of a specific habitat and is bundled with visualisation functions to help interpret the computational processes used. To demonstrate functions implemented in HSC3D we use a case study that compares the structural complexity differences formed by two intertidal ecosystem engineers, mussels and oysters. Results indicate that HSC3D is a versatile and easily adapted package, which can provide both ecological and analytical insights on photogrammetry point clouds which should prove a useful tool for ecologists wanting to quantify HSC.

High Quantum Yields from Perfluorinated Binolate Erbium Complexes and Their Circularly Polarized Luminescence.

High quantum yield and circularly polarized luminescence (CPL) brightness values are reported from Shibasaki-type erbium complexes supported by a perfluorinated Binol ligand (F12Binol). The total fluorination of the ligand circumvents nonradiative quenching from Csp2-H vibrations and leads to quantum yields of up to 11% and CPL brightness values of up to 317 M-1 cm-1 (a 19- and 6-fold increase, respectively, compared to (Binol)3ErNa3). These values are the highest values for any molecular erbium complex to date, making them comparable to Yb emitters. A series of fluorinated Shibasaki-type complexes are synthesized by varying the alkali metal (K, Na, Li) in the secondary coordination sphere, leading to unexpected structural differences. NMR (19F, 7Li) and chiroptical spectroscopy analyses provide insights into their structural geometry. With much improved quantum yields and CPL brightness values, we provide synthetic design principles toward other practical candidates for use in quantum communication technologies.

Seasonal and habitat dependence of plant species, functional and phylogenetic diversity in agricultural landscapes

The biodiversity of agricultural landscapes is under significant threat, while non-agricultural habitats within these landscapes play a crucial role in biodiversity conservation. There has been limited investigation into how plant species, functional and phylogenetic diversity varies across different seasons and habitats in agricultural landscapes. Thus, we carried out a survey of the plant communities in non-agricultural habitats in China's lower Yellow River plain. We investigated the diversity features of plant functionality, phylogeny, and plant species. We compared differences in plant community structure using non-metric multidimensional scaling analysis and tested phylogenetic signal using phylogenetic methods. Our analysis of plant community and diversity characteristics revealed significant differences in plant community structure between seasons and habitats, with the season having a more significant impact. The levels of plant species, functional, and phylogenetic diversity followed a seasonal pattern, with spring seeing the highest values and autumn seeing the lowest. Woodland and hedgerow habitats had the highest levels of diversity, while field roads had the lowest. The community phylogenetic structure of non-agricultural habitats was relatively concentrated and mainly influenced by human interference and environmental filtering. These findings offer scientific support for the preservation of ecosystem services and biodiversity in agricultural landscapes.

Different ecological demands shape differences in population structure and behaviour among the two generations of the small pearl-bordered fritillary.

The population structure and behaviour of univoltine butterfly species have been studied intensively. However, much less is known about bivoltine species. In particular, in-depth studies of the differences in population structure, behaviour, and ecology between these two generations are largely lacking. Therefore, we here present a mark-release-recapture study of two successive generations of the fritillary butterfly Boloria selene performed in eastern Brandenburg (Germany). We revealed intersexual and intergenerational differences regarding behaviour, dispersal, population characteristics, and protandry. The observed population densities were higher in the second generation. The flight activity of females decreased in the second generation, but remained unchanged in males. This was further supported by the rate of wing decay. The first generation displayed a linear correlation between wing decay and passed time in both sexes, whereas the linear correlation was lost in second-generation females. The proportion of resting individuals in both sexes increased in the second generation, as well as the number of nectaring females. The choice of plant genera used for nectaring seems to be more specialised in the first and more opportunistic in the second generation. The average flight distances were generally higher for females than for males and overall higher in the first generation. Predictions of long-distance movements based on the inverse power function were also generally higher in females than in males but lower in the first generation. Additionally, we found protandry only in the first but not in the second generation, which might correlate with the different developmental pathways of the two generations. These remarkable differences between both generations might reflect an adaptation to the different ecological demands during the flight season and the different tasks they have, i.e., growth in the spring season; dispersal and colonisation of new habitats during the summer season.

Effect of Maillard reaction based on catechol polymerization on the conversion of food waste to humus

The pollution and harm of food waste (FW) are increasingly concerned, which has the dual attributes of pollutants and resources. This study aimed to improve the synthesis efficiency of FW humic substances (HS), and investigating the effect of catechol on the formation mechanism and structure of humic acid (HA) and fulvic acid (FA). Results indicated that catechol incorporation could enable to exhibit higher HS yield and more complex structure, especially the maximum particle size of FA reached 4800 nm. This was due to the combination of catechol with multiple nitrogenous compounds, which accelerated molecular condensation. Spectroscopic scans analysis revealed that Maillard reaction occurs first. Subsequently, Maillard reaction products and amino acids were combined with different sites of catechol, which leads to the difference of molecular structure of HS. The structure of FA is characterized by an abundance of carboxyl and hydroxyl groups, whereas HA is rich in benzene and heterocyclic structures. The structural difference was responsible for the disparity in the functional properties of FA and HA. Specifically, the presence of amino, hydroxyl, pyridine, and carboxyl groups in FA contributes significantly to its chelating activity. This research provides an efficient and sustainable unique solution for the high-value of FW conversion, and provides evidence for understanding the structural evolution of HA and FA.

Mixing entropy and enthalpy effects on europium ions in Eu-doped BaAl2O4

Distributions of Eu2+ and Eu3+ do affect the optical properties. However, the substitution of the activator ions hardly perturbed the crystal structure of the host lattice. Without the differences in crystal structure, it is not trivial to develop an effective descriptor to investigate stoichiometry-dependent mechanism to explore the effects of Eu species on valence states. In this study, through x-ray nanodiffraction, x-ray fluorescence, x-ray absorption near edge structure, and x-ray excited optical luminescence, we mapped the valence state distributions of Eu species to calculate the local mixing enthalpy and entropy. The calculated thermodynamics parameters show good agreement with the optical properties. We found that Eu2+ of Eu-doped BaAl2O4 predominantly existed in a divalent state, which results in segregation phenomena of local Eu2+ and Eu3+ ions.

The Molecular Structures of Lithium Trichlate, Li[Cl3CSO3]∙2H2O, and Lithium Tribrate, Li[Br3CSO3]∙2H2O

Lithium trichlate, Li[Cl3CSO3]∙2H2O (triclinic, P1, Z = 2, a = 630.29(3) pm, b = 630.65(3) pm, c = 1246.10(6) pm, α = 100.657(2)°, β = 97.813(2)°, γ = 107.994(2)°) was obtained from the reaction of (H5O2)[Cl3CSO3] and LiOH in aqueous solution. Similarly, colourless single crystals of the tribrate Li[Br3CSO3]∙2H2O (triclinic, P1, Z = 4, a = 634.65(4) pm, b = 636.83(4) pm, c = 2496.8(2) pm, α = 83.518°, β = 86.081(5)°, γ = 72.061(5)°) form in the reaction of aqueous Br3CSO3H and LiOH. The acid (H2O2)[Cl3CSO3] was obtained from the chlorination of CS2, followed by oxidation of the intermediate Cl3CSCl with H2O2. The bromo derivative Br3CSO3H has been prepared by bromination of phenylsulfonate with KOBr and subsequent ion exchange of the obtained potassium salt. Both lithium compounds exhibit molecular dimers according to {Li2(X3CSO3)2/1(H2O)2/1(H2O)2/2} with the Li+ ions in tetrahedral coordination of oxygen atoms. The difference in the crystal structures result from the variation of the orientation of the dimers with respect to each other. The experimental findings for the dimers are in good agreement with DFT calculations.