Chemical Analysis Research Articles

Centella asiatica (L.) Urb. and Hydrocotyle umbellata L. identification and quality assessment: A methodology comparison.

Centella is an important genus in the Apiaceae family. It includes Centella asiatica, which has significant edible and medicinal values. However, this species is easily confused due to its similar morphological traits to Hydrocotyle umbellata, hindering its utilization in the consumer and pharmacological industries. The study aims to differentiate these two closely related plant species using reliable methods of confirming the authenticity of natural herbal medicines. Our work mainly focuses on the basic morphological characteristics, chemical markers, genetic fingerprints, and their biological responses. The plants can be clearly differentiated using their leaf shapes, stipules, petioles, inflorescences, and fruit structures. Although the phytochemical compositions of the C. asiatica extract were similar to that of H. umbellata which included flavonoids, tannins, and saponins important to the plant's ability to reduce inflammation and promote healing of wounds, the H. umbellata extract showed significantly higher toxicity than that of C. asiatica. High-performance liquid chromatography analysis was used to identify chemical fingerprints. The result revealed that C. asiatica had major triterpene glycoside constituents including asiaticoside, asiatic acid, madecassoside, and madecassic acid, which have a wide range of medicinal values. In contrast, triterpenoid saponins were not identified in H. umbellata. Furthermore, using SCoT1-6 primers was possible to effectively and sufficiently created a dendrogram which successfully identified the closeness of the plants and confirmed the differences between the two plant species. Therefore, differentiation can be achieved through the combination of morphometrics, molecular bioactivity, and chemical analysis.

PROBLEMS OF RATIONING THE CONTENT OF CHEMICAL ELEMENTS AND COMPOUNDS IN SOILS IN LAW ENFORCEMENT PRACTICE

Ratuioning of the content of hazardous substances in soil as an object of environmental protection in the Russian Federation is provided by a set of normative acts establishing the principles of assessment, approaches to the use of soils of varying degrees of anthropogenic transformation, the level of their pollution, at which the responsibility of the land user for violation of legislation on soil protection occurs. The analysis of normative acts shows that the most stringent pollution regulation system has been established in Russia, which is based on determining the compliance of the content of chemical elements and compounds in soils with sanitary and hygienic standards in the territories of settlements and agricultural lands. On other lands, as a standard, the excess of which leads to the onset of economic responsibility for pollution, the value of the concentration of the pollutant in the adjacent territory of a similar purpose and type of use, which is not adversely affected by a specific type of violation, is applied. At the same time, chemical elements and compounds are considered as pollutants, regardless of their origin, degree of danger and biological significance. The application of this approach within the framework of law enforcement practice creates significant problems in establishing the fact of negative impact, calculating the amount of damage from pollution, and developing measures for soil remediation. Thus, the current regulations consider as pollutants substances of natural origin, including those that ensure soil fertility and are applied with mineral and organic fertilizers. The use of the background level of substances as the maximum permissible value does not take into account the natural variability of elements and compounds in soils, as well as the errors of their chemical analysis. The excessive rigidity of the applicable standards is the reason for the increased costs of soil remediation measures. The way out of this situation is to revise the rationing system, taking into account the biological significance of elements and compounds, and the need to introduce a multi-level system of soil quality indicators. There is a need to improve the conceptual framework as part of regulatory documents on soil protection.

The heavy atom structure, "cis effect" on methyl internal rotation, and 14N nuclear quadrupole coupling of 1-cyanopropene from quantum chemical and microwave spectroscopic analysis.

The microwave spectrum of 1-cyanopropene (crotonitrile) was remeasured using two pulsed molecular jet Fourier transform microwave spectrometers operating from 2.0 to 40.0 GHz. The molecule exists in two isomer forms, E and Z, with respect to the orientation between the methyl and the cyano groups. The spectrum of the Z isomer is more intense. Due to internal rotation of the methyl group, doublets containing A and E torsional species were found for all rotational transitions. Hyperfine splittings arising from the 14N nuclear quadrupole coupling were resolved. The heavy atom structure of the Z isomer was determined by observation of 13C and 15N isotopologue spectra in natural abundances. The experimental results were supported by quantum chemistry. The complex spectral patterns were analyzed and fitted globally, and the barriers to methyl internal rotation are determined to be 478.325(28) cm-1 and 674.632(76) cm-1 for the Z and E isomers, respectively. The non-bonded intramolecular electrostatic attraction between the methyl group and the 1-cyano substituent overcomes steric hindrance, leading to higher stability of the Z isomer. The consequence is a slight opening of 3.2° of the C(1)-C(2)-C(3) angle and a radical decrease of the methyl torsional barrier in the Z isomer due to steric repulsion.

AngioMT: A MATLAB based 2D image-to-physics tool to predict oxygen transport in vascularized microphysiological systems.

Microphysiological models (MPS) are increasingly getting recognized as in vitro preclinical systems of pathophysiology and drug discovery. However, there is also a growing need to adapt and advance MPS to include the physiological contributions of the capillary vascular dynamics, because they undergo angiogenesis or vasculogenesis to deliver soluble oxygen and nutrients to its organs. Currently, the process of formation of microvessels in MPS is measured arbitrarily, and vascularized MPS do not include oxygen measurements in their analysis. Sensing and measuring tissue oxygen delivery is extremely difficult because it requires access to opaque and deep tissue, and/or requires extensive integration of biosensors that makes such systems impractical to use in the real world. Here, a finite element method-based oxygen transport program, called AngioMT, is built in MATLAB. AngioMT processes the routinely acquired 2D confocal images of microvascular networks in vitro and solves physical equations of diffusion-reaction dominated oxygen transport phenomena. This user-friendly image-to-physics transition in AngioMT is an enabling tool of MPS analysis because unlike the averaged morphological measures of vessels, it provides information of the spatial transport of oxygen both within the microvessels and the surrounding tissue regions. Further, it solves the more complex higher order reaction mechanisms which also improve the physiological relevance of this tool when compared directly against in vivo measurements. Finally, the program is applied in a multicellular vascularized MPS by including the ability to define additional organ/tissue subtypes in complex co-cultured systems. Therefore, AngioMT serves as an analytical tool to enhance the predictive power and performance of MPS that incorporate microcirculation.

Multifunctional Supramolecular Hydrogel Modulated Heterojunction Interface Carrier Transport Engineering Facilitates Sensitive Photoelectrochemical Immunosensing.

Highly responsive interface of semiconductor nanophotoelectrochemical materials provides a broad development prospect for the identification of low-abundance cancer marker molecules. This work innovatively proposes an efficient blank WO3/SnIn4S8 heterojunction interface formed by self-assembly on the working electrode for interface regulation and photoregulation. Different from the traditional biomolecular layered interface, a hydrogel layer containing manganese dioxide with a wide light absorption range is formed at the interface after an accurate response to external immune recognition. The formation of the hydrogel layer hinders the effective contact between the heterojunction interface and the electrolyte solution, and manganese dioxide in the hydrogel layer forms a strong competition between the light source and the substrate photoelectric material. The process effectively improves the carrier recombination efficiency at the interface, reduces the interface reaction kinetics and photoelectric conversion efficiency, and thus provides strong support for target identification. Taking advantage of the process, the resulting biosensors are being explored for sensitive detection of human epidermal growth factor receptor 2, with a limit of detection as low as 0.037 pg/mL. Also, this study contributes to the advancement of photoelectrochemical biosensing technology and opens up new avenues for the development of sensitive and accurate analytical tools in the field of bioanalysis.

Theoretical insights into the adsorption and gas sensing performance of Fe/Cu-adsorbed graphene.

The binding mechanism of gas molecules on material surfaces is essential for understanding adsorption and sensing performance. In the present study, we examine the interaction of some volatile organic compounds (VOCs), including HCHO, C2H5OH, and CH3COCH3, on pristine graphene and its Fe/Cu-adsorbed surfaces using first-principles calculations. The results indicate that the adsorption of these molecules on graphene is regarded as physisorption, while chemisorption is observed for Fe/Cu attached surfaces. The binding of sites on molecules and surfaces primarily involves hydrogen bonds for the pure form of graphene. In contrast, stable interactions occur at functional groups such as >CO, -OH with Fe/Cu atoms, as well as CC bonds of π-rings on modified structures of graphene. It is noticeable that stronger adsorption is observed in the case of Fe addition (Gr-Fe) compared to Cu (Gr-Cu), enhancing the gas adsorption and sensing performance on graphene. Remarkably, the graphene surfaces supported by Fe and Cu improved selectivity in detecting VOC molecules, particularly C2H5OH and CH3COCH3 for Gr-Fe, and HCHO for Gr-Cu. Quantum chemical analyses reveal that the Fe/Cu⋯O/C contacts are covalent interactions, contributing significantly to the stability of configurations and sensing properties of Fe/Cu-adsorbed graphene. In summary, the observed improvements in selectivity, enhanced adsorption strength, and the identification of crucial interactions at the surface offer valuable insights into designing highly efficient gas sensors and developing advanced sensing materials.

Co-delivery of doxycycline and rifampicin using CdTe-labeled poly (lactic-co-glycolic) acid for treatment of Brucella melitensis infection

Brucellosis poses a significant challenge in the medical field as a systemic infection with a propensity for relapse. This study presented a novel approach to brucellosis treatment, enhancing the efficacy of doxycycline and rifampicin through the use of poly (lactic-co-glycolic) acid coupled with cadmium-telluride quantum dots (Dox-Rif-PLGA@CdTe). The double emulsion solvent evaporation method was employed to prepare Dox-Rif-PLGA@CdTe. The study scrutinized the physicochemical attributes of these nanoparticles. The impact of antibiotic-loaded nanoparticles on Brucella melitensis was evaluated through well diffusion, minimum inhibitory concentration (MIC), and cell culture. The chemical analysis results demonstrated a possibility of chemical reactions occurring among the constituents of nanoparticles. Assessments using the well diffusion and MIC methods indicated that the impact of free drugs and nanoparticles on bacteria was equivalent. However, the drug-loaded nanoparticles significantly decreased the colony-forming units (CFUs) within the cell lines compared to free drugs. In conclusion, the synthesis of nanoparticles adhered to environmentally friendly practices and demonstrated safety. The sustained drug release over 100 h facilitated drug accumulation at the bacterial site, resulting in a heightened therapeutic effect on B. melitensis and improved outcomes in brucellosis treatment. The application of these synthesized nanodrugs exhibited promising therapeutic potential.

RamanSPy: An Open-Source Python Package for Integrative Raman Spectroscopy Data Analysis.

Raman spectroscopy is a nondestructive and label-free chemical analysis technique, which plays a key role in the analysis and discovery cycle of various branches of science. Nonetheless, progress in Raman spectroscopic analysis is still impeded by the lack of software, methodological and data standardization, and the ensuing fragmentation and lack of reproducibility of analysis workflows thereof. To address these issues, we introduce RamanSPy, an open-source Python package for Raman spectroscopic research and analysis. RamanSPy provides a comprehensive library of tools for spectroscopic analysis that supports day-to-day tasks, integrative analyses, the development of methods and protocols, and the integration of advanced data analytics. RamanSPy is modular and open source, not tied to a particular technology or data format, and can be readily interfaced with the burgeoning ecosystem for data science, statistical analysis, and machine learning in Python. RamanSPy is hosted at https://github.com/barahona-research-group/RamanSPy, supplemented with extended online documentation, available at https://ramanspy.readthedocs.io, that includes tutorials, example applications, and details about the real-world research applications presented in this paper.

Enzyme-assisted high throughput sequencing of an expanded genetic alphabet at single base resolution

With just four building blocks, low sequence information density, few functional groups, poor control over folding, and difficulties in forming compact folds, natural DNA and RNA have been disappointing platforms from which to evolve receptors, ligands, and catalysts. Accordingly, synthetic biology has created “artificially expanded genetic information systems” (AEGIS) to add nucleotides, functionality, and information density. With the expected improvements seen in AegisBodies and AegisZymes, the task for synthetic biologists shifts to developing for expanded DNA the same analytical tools available to natural DNA. Here we report one of these, an enzyme-assisted sequencing of expanded genetic alphabet (ESEGA) method to sequence six-letter AEGIS DNA. We show how ESEGA analyses this DNA at single base resolution, and applies it to optimized conditions for six-nucleotide PCR, assessing the fidelity of various DNA polymerases, and extending this to AEGIS components with functional groups. This supports the renewed exploitation of expanded DNA alphabets in biotechnology.

The selection of narrative information in John 6:1–14 and 22–71: On focalisation

The article is part of a series of investigations into the Johannine text, specifically focussing on the performative nature of focalisation. Previous contributions by the researcher posited and illustrated that the construction of a narrative involves a deliberate intention by the author to prompt the reader to take action based on their reading. The present article continues to explore the pragmatic power of the narrative of John 6:1–14 and 22–71, utilising focalisation as an analytical tool. The analysis underscores what the narrative strives to teach, revealing Jesus as the bread of life, crucial for satisfying the hunger of the soul, that is salvation leading to eternal life. The careful selection of narrative materials in this passage aligns with the overarching purpose of the Fourth Gospel, as outlined in 20:30–31, and is deemed to have a performative function towards the reader.Intradisciplinary and/or interdisciplinary: The article’s unique contribution lies in demonstrating that traditional exegetical methods, for example, grammatical-historical approach and others, can be supplemented by literary critical methods such as focalisation to expound or extract meaning from biblical narratives. In this article, the field of (traditional) hermeneutics is supplemented by a literary critical approach to get the better of what the text can offer to the reader.

Carmen - Hogyan idősödünk a cybertérben?

Introduction: Cyberspace is a platform which determines us for many decades. Socialization takes place not only in school, workplace, or family, but also in social media which means that every age group is affected.Aim: The aim of the paper is to pop up questions in connection with growing old in cyberspace with the help of a work of art of Stromae.Methodology: The videoclip can be considered as a short content of the critical view of Twitter. In Hungary this platform hasn’t been so popular, however, it is a symbol of social media thus it can be interpreted to the tendencies that can be seen worldwide. The materials of the analysis are the pictorial representations of the videoclip, while the analytical tool is the theory and practice of social representations.Theoretical background: To analyze the work of art, theories in connection with socialization and social representation are used in order to have a deeper understanding of processes of consumer society while aging. Life events - birthdays, eating out and visiting cinema - are enhanced to see examples of possible individual failures and also the extension of these failures to society.Conclusion: The visual representation of pop music plays a socially responsible role that affects all age groups. Raising awareness about responsible use of social media should not only be limited to young people in the future but also extended to the elderly as vulnerable social groups of society.

Actuarial Risk Management Practices and Firm Performance: The Mediating Role of E-Service Innovation

Actuarial Risk Management Practices and Firm Performance: The Mediating Role of E-Service Innovation

Techno-digital policing and speculative fictions: Towards a criminology of the future

Techno-digital policing and speculative fictions: Towards a criminology of the future

Rapid and Definitive Identification of Cyclic Peptide Soft Spots by Isotope-Labeled Reductive Dimethylation and Mass Spectrometry Fragmentation.

Cyclic peptides are an emerging therapeutic modality over the past few decades. To identify drug candidates with sufficient proteolytic stability for oral administration, it is critical to pinpoint the amide bond hydrolysis sites, or soft spots, to better understand their metabolism and provide guidance on further structure optimization. However, the unambiguous characterization of cyclic peptide soft spots remains a significant challenge during early stage discovery studies, as amide bond hydrolysis forms a linearized isobaric sequence with the addition of a water molecule, regardless of the amide hydrolysis location. In this study, an innovative strategy was developed to enable the rapid and definitive identification of cyclic peptide soft spots by isotope-labeled reductive dimethylation and mass spectrometry fragmentation. The dimethylated immonium ion with enhanced MS signal at a distinctive m/z in MS/MS fragmentation spectra reveals the N-terminal amino acid on a linearized peptide sequence definitively and, thus, significantly simplifies the soft spot identification workflow. This approach has been evaluated to demonstrate the potential of isotope-labeled dimethylation to be a powerful analytical tool in cyclic peptide drug discovery and development.

Modelling the Performance Consequences of Coopetition in Business Relationships – a Quantitative Approach

Modelling the Performance Consequences of Coopetition in Business Relationships – a Quantitative Approach

Position-specific carbon stable isotope analysis of glyphosate: isotope fingerprinting of molecules within a mixture.

Glyphosate [N-(phosphonomethyl) glycine] is a widely used herbicide and a molecule of interest in the environmental sciences, due to its global use in agriculture and its potential impact on ecosystems. This study presents the first position-specific carbon isotope (13C/12C) analyses of glyphosates from multiple sources. In contrast to traditional isotope ratio mass spectrometry (IRMS), position-specific analysis provides 13C/12C ratios at individual carbon atom positions within a molecule, rather than an average carbon isotope ratio across a mixture or a specific compound. In this work, glyphosate in commercial herbicides was analyzed with only minimal purification, using a nuclear magnetic resonance (NMR) spectroscopy method that detects 1H nuclei with bonds to either 13C or 12C, and isolates the signals of interest from other signals in the mixture. Results demonstrate that glyphosate from different sources can have significantly different intramolecular 13C/12C distributions, which were found to be spread over a wide range, with δ13C Vienna Peedee Belemnite (VPDB) values of -28.7 to -57.9‰. In each glyphosate, the carbon with a bond to the phosphorus atom was found to be depleted in 13C compared to the carbon at the C2 position, by 4 to 10‰. Aminomethylphosphonic acid (AMPA) was analyzed for method validation; AMPA contains only a single carbon position, so the 13C/12C results provided by the NMR method could be directly compared with traditional isotope ratio mass spectrometry. The glyphosate mixtures were also analyzed by IRMS to obtain their average 13C/12C ratios, for comparison with our position-specific results. This comparison revealed that the IRMS results significantly disguise the intramolecular isotope distribution. Finally, we introduce a 31P NMR method that can provide a position-specific 13C/12C ratio for carbon positions with a C-P chemical bond, and the results obtained by 1H and 31P for C3 carbon agree with one another within their analytical uncertainty. These analytical tools for position-specific carbon isotope analysis permit the isotopic fingerprinting of target molecules within a mixture, with potential applications in a range of fields, including the environmental sciences and chemical forensics.

Pulsed Electro Decoration of Carbon Nanotubes with FexZn1−xS

A wide ranging scientific interest in developing new and simple preparation methods for highly catalytic bimetallic sulfides provided our motivation to explore the possibility of using the pulsed electrodeposition technique for the decoration of a carbon nanotubes forest. The carbon nanotubes were obtained using the hot-filament chemical vapor deposition technique. A non-thermal plasma treatment enabled the controlled creation of defects on the carbon nanotubes’ surface. These defects served as anchoring sites for the subsequent deposition of Fe and Zn nanoparticles using the pulsed electrodeposition technique. Our findings showed that only in the case of Fe deposition prior to Zn provided the formation of FeZn bimetallic-based nanoparticles, with Zn present mainly on the outer surface of the Fe core. To induce sulfurization, a thermal treatment in sulfur vapor was conducted at 500 °C, and the obtained heterostructure consisted of Fe0.3Zn0.7S as the main phase, with the minor presence of ZnS and S residues, which was deduced from the XRD results. This study provides thorough imaging of the process, presenting for each preparation step SEM/HR-TEM findings, coupled with EDS chemical analyses. The samples were tested for photocatalytic degradation of methyl blue dye to demonstrate the photoactive behavior of the heterostructure.

Coupling Miniaturized Stir Bar Sorptive Dispersive Microextraction to Needle-Based Electrospray Ionization Emitters for Mass Spectrometry: Determination of Tetrahydrocannabinol in Human Saliva as a Proof of Concept.

Direct coupling of sample preparation with mass spectrometry (MS) can speed up analysis, enabling faster decision-making. In such combinations, where the analysis time is mainly defined by the extraction procedure, magnetic dispersive solid-phase extraction emerges as a relevant technique because of its rapid workflow. The dispersion and retrieval of the magnetic sorbent are typically uncoupled stages, thus reducing the potential simplicity. Stir bar sorptive dispersive microextraction (SBSDME) is a novel technique that integrates both stages into a single device. Its miniaturization (mSBSDME) makes it more portable and compatible with low-availability samples. This article reports the direct combination of mSBSDME and MS using a needle-based electrospray ionization (NESI) emitter as the interface. This combination is applied to determine tetrahydrocannabinol in saliva samples, a relevant societal problem if the global consumption rates of cannabis are considered. The coupling requires only the transference of the magnet (containing the sorbent and the isolated analyte) from the mSBSDME to the hub of a hypodermic needle, where the online elution occurs. The application of 5 kV on the needle forms an electrospray on its tip, transferring the ionized analyte to the MS inlet. The excellent performance of mSBSDME-NESI-MS/MS relies on the sensitivity (limits of detection as low as 2.25 ng mL-1), the precision (relative standard deviation lower than 15%), and the accuracy (relative recoveries ranged from 87 to 127%) obtained. According to the results, the mSBSDME-NESI-MS/MS technique promises faster and more efficient chemical analysis in MS-based applications.

Investigation of structural, dielectric and optical properties of the (Bi0.5La0.5Fe)0.5(Bi0.5Na0.5Ti)0.5O3perovskite for some electronic devices

This paper outlines the investigation of structural, dielectric, complex impedance and optical properties of lanthanum-modified (Bi[Formula: see text]La[Formula: see text]Fe)[Formula: see text](Bi[Formula: see text]Na[Formula: see text]Ti)[Formula: see text]O3 (BLF–BNT) single perovskite oxide synthesized by conventional solid-state reaction method. From Rietveld refinement, the crystal structure of the BLF–BNT ceramic has confirmed a tetragonal and the estimated average crystallite size is found to be 43.6[Formula: see text]nm. The dielectric properties of the La-doped BLF–BNT ceramic reveal the presence of Maxwell–Wagner-type dielectric dispersion. This suggests the occurrence of charge accumulation at grain boundaries and interfaces within the material. The complex impedance and complex electric modulus studies were employed to gain insight into the microscopic dielectric relaxations and conduction processes of the material. The electric modulus spectroscopy reveals the existence of nonDebye-type relaxation processes, including localized and long-range relaxation processes. The Nyquist and Cole–Cole plots show the semiconducting nature of the BLF–BNT ceramic. With the help of the Arrhenius method based on the imaginary portion of the electrical impedance and modulus, activation energies and relaxation times have been estimated. These parameters contribute to a deeper understanding of the electrical properties and conduction mechanisms within the material. Further, Raman spectroscopy, a nondestructive chemical analysis technique, was conducted to confirm the composition and structural integrity of the proposed system through its atomic vibrations. Also, the bandgap energy of the material has been estimated using Tauc’s relation and is found to be 1.69[Formula: see text]eV. This signifies that the BLF–BNT ceramic possesses a suitable bandgap for certain device applications, making it a promising candidate in various technological fields. Moreover, the overall comprehensive study of the proposed ceramic provides valuable insight and opens new possibilities for its potential applications in various electronic devices.

A Comparative Study on the Synthesis of Type <i>NaX </i>Zeolite Prepared from Kaolin for Builder Application in Detergent Production

Zeolites being used as builders in detergents are synthesized from expensive chemicals with a cumbersome production process. In this study, zeolite was synthesized from cheaper and readily available kaolin for possible use in detergent production. Kaolin from two sources namely Ajebo, Ogun State and Darazo, Bauchi State, Nigeria was used as starting materials while wet beneficiation followed by acid leaching was used to purify the kaolin and hydrothermal process was used to synthesize the zeolite. The chemical analysis confirms the presence of silica and alumina which are the precursors materials for zeolite synthesis. An increase in the amounts of the desired silica and alumina for both kaolin accompanied by a reduction in the amounts of the undesired oxides present in the kaolin as impurities are clear indications that the acid leaching was successful. The zeolites synthesized from both kaolin shows better water adsorption capacity and ion exchange capacity compared to those reported for zeolite synthesized from pure chemicals, this ability makes zeolite more suitable for the production of detergent. These results are indications that zeolites synthesized from kaolin can serve as a possible replacement for the more expensive zeolite synthesized from chemicals used as builders in detergent production.