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Wyniki wyszukiwania dla: Computational Chemistry
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Generalized Einstein relation in disordered organic semiconductors: Influence of the acoustic phonons–charge carriers scattering
PublikacjaIn this work, we analyze the generalized Einstein relation for disordered organic semiconductors with a non-equilibrium Druyvesteyn-type distribution function. The Druyvesteyn behavior of hot electrons in a solid state is associated with the acoustic phonons–charge carriers scattering. Such a case has been experimentally demonstrated in electroluminescent inorganic rare–earth–doped zinc chalcogenides. Therefore, we can assume that,...
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Generalization of Phylogenetic Matching Metrics with Experimental Tests of Practical Advantages
PublikacjaThe ability to quantify a dissimilarity of different phylogenetic trees is required in various types of phylogenetic studies, for example, such metrics are used to assess the quality of phylogeny construction methods and to define optimization criteria in supertree building algorithms. In this article, starting from the already described concept of matching metrics, we define three new metrics for rooted phylogenetic trees. One...
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Molecular mechanism of proton-coupled ligand translocation by the bacterial efflux pump EmrE
PublikacjaThe current surge in bacterial multi-drug resistance (MDR) is one of the largest challenges to public health, threatening to render ineffective many therapies we rely on for treatment of serious infections. Understanding different factors that contribute to MDR is hence crucial from the global “one health” perspective. In this contribution, we focus on the prototypical broad-selectivity proton-coupled antiporter EmrE, one of the...
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Negative Poisson’s ratio from pentagons: A new auxetic structure combining three different auxetic mechanisms
PublikacjaA novel class of two-dimensional auxetic structures based on the pentagon motif is proposed. Their mechanical properties are investigated by combining molecular mechanics simulations with a simple three-parameter mechanical model which assumes perfectly elastic behavior. It is predicted that the proposed structures – termed as double re-entrant honeycomb – may possess unique mechanical characteristics, which include complete and...
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In-depth characterization of icosahedral ordering in liquid copper
PublikacjaThe presence of icosahedral ordering in liquid copper at temperatures close to the melting point is now well-established both experimentally and through computer simulation. However, a more elaborate analysis of local icosahedral and icosahedron-like structures, together with a system for classifying such structures based on some measure of "icosahedrity", has so far been conspicuously absent in the literature. Similarly, the dynamics...
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Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets
PublikacjaGraphene-like nanosheets are the key elements of advanced materials and systems. The mechanical behavior of the structurally perfect 2D nanostructures is well documented, but that of polycrystalline ones is less understood. Herein, we applied molecular dynamics simulation (MDS) to take the fracture fingerprint of polycrystalline SiC nanosheets (PSiCNS), where monocrystalline SiC nanosheets (MSiCNS) was the reference nanosheet....
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Proximal primal–dual best approximation algorithm with memory
PublikacjaWe propose a new modified primal–dual proximal best approximation method for solving convex not necessarily differentiable optimization problems. The novelty of the method relies on introducing memory by taking into account iterates computed in previous steps in the formulas defining current iterate. To this end we consider projections onto intersections of halfspaces generated on the basis of the current as well as the previous...
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Characteristics, Chemical Modification Processes as well as the Application of Silica and its Modified Forms
PublikacjaThe variety of chemical modifications of the surface of silica and its modified forms cause thesematerials to find a consistently wider scope of application. In the publication, the characteristicsof silica, silica gel, aerogel and xerogel are presented. The obtainment, application and propertiesof these materials are discussed. Methods of chemical modifications of surface structures withthe use of different chemical compounds...
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Komitet Chemii Analitycznej PAN i jego działalność : Historia i dzień dzisiejszy
PublikacjaIn the contemporary society analytical chemistry as a scientific discipline and its practical application, termed often ;analysis'', has many important aims, and its role still increases. The Committee, formed in 1955 as a Commission, during several decades has coordinated and supported the activity of Polish analytical chemists on the national and international fields. Its present role includes organization of conferences and...
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New clicked full agonists of the estrogen receptor β
PublikacjaA click chemistry approach was used to synthesize a series of 1,4-diaryl-substituted 1,2,3-triazoles designed to behave as estrogen receptor (ER) ligands. We studied their affinities for both receptors α and β, their agonist activities in a cell-based luciferase reporter assay and their effect on the proliferation of the hormone-dependent MCF-7 cell line. We found two compounds (3a and 3c) that behave as selective full agonists...
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SYNTHETIZED MEMBRANES FOR ULTRASOUND-ASSISTED SOLVENT EXTRACTION OF POROUS MEMBRANE PACKED SOLID SAMPLES.
PublikacjaMembranes are becoming more and more popular in analytical chemistry, which is why they are used, among others, in extraction processes. Therefore, this work focuses on the process of synthesis PVDF membranes and its optimization. The obtained membranes were used as bags for the phthalate extraction in disposable diapers for babies. Extraction was accomplished by method ultrasound-assisted solvent extraction of porous PVDF membrane...
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Towards sugar-derived polyamides as environmentally friendly materials
PublikacjaAs part of our ongoing study investigating isohexide-based polyamides, we have synthesized isosorbide(bis(propan-1-amine)) (DAPIS) and studied its reactivity in the polymerization towards fully biobased polyamides. Polycondensation of nylon salts with various contributions of DAPIS afforded a family of homo- and copolyamides, which were characterized using complementary spectroscopic techniques. The chemical structure of the materials...
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Natural Deep Eutectic Solvents as Agents for Improving Solubility, Stability and Delivery of Curcumin
PublikacjaPurpose Study on curcumin dissolved in natural deep eutectic solvents (NADES) was aimed at exploiting their beneficial properties as drug carriers. Methods The concentration of dissolved curcumin in NADES was measured. Simulated gastrointestinal fluids were used to determine the concentration of curcumin and quantum chemistry computations were performed for clarifying the origin of curcumin solubility enhancement in NADES. Results NADES...
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The chemistry, properties and performance of flame-retardant rubber composites: Collecting, analyzing, categorizing, machine learning modeling, and visualizing
PublikacjaRubbers combine the flexibility with mechanical strength, supporting myriad applications, but suffer from inherent flammability. Formulation and production of flame-retardant rubber composites (FRRCs) have intensively been practiced over years, but not comprehensively reviewed. This necessity has outlined collecting, analyzing, screening, classifying, and interpreting the literature with the aim of classifying the FRRCs. We quantified...
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Evaluation of Green Sample Preparation Techniques for Organic Compounds
PublikacjaNowadays, Green Analytical Chemistry (GAC) idea is of high importance, with impact on the rapid growth in the sample preparation area with special emphasis on sample preparation simplification, miniaturization and automation. Due to the fact that GAC is of high importance today, this study is focused on the evaluation of green sample preparation techniques for organic compounds. It is well known that sample preparation is considered...
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Binary-Encounter Model for Direct Ionization of Molecules by Positron-Impact
PublikacjaWe introduce two models for the computation of direct ionization cross sections by positron impact over a wide range of collision energies. The models are based on the binary-encounter-Bethe model and take into account an extension of the Wannier theory. The cross sections computed with these models show good agreement with experimental data. The extensions improve the agreement between theory and experiment for collision energies...
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A competition between two- and three-body dissociation channels in photo-double-ionization of tetrahydro-2H-pyran and 3,4-dihydro-2H-pyran molecules
PublikacjaVarious molecules possess structures consisting of the heterocyclic rings containing oxygen atoms. These substances often play a significant role in many different fields of chemistry, medicine, and biology. Due to a specific atomic composition and bond arrangement, many of these molecules retain unique electronic properties, which may be probed by diverse spectroscopic techniques, including those utilizing synchrotron radiation....
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublikacjaAb initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces...
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Environmental impact and industrial development of biorenewable resources for polyurethanes
PublikacjaPolyurethanes are among the most developed types of polymers. They are produced from the three primary components, i.e., polyols, low-molecular-weight glycols used as chain extenders, and diisocyanates. Until recently, all these substrates have been obtained via petrochemical processes. A decrease in petroleum-based resources and new ecological trends in chemistry, chemical technology, and materials engineering have generated increasing...
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Are stabilizing osmolytes preferentially excluded from the protein surface? FTIR and MD studies
PublikacjaInteractions between osmolytes and hen egg white lysozyme in aqueous solutions were studied by means of FTIR spectroscopy and molecular dynamics. A combination of difference spectra method and chemometric analysis of spectroscopic data was used to determine the number of osmolyte molecules interacting with the protein, and the preferential interaction coefficient in presented systems. Both osmolytes – L-proline and trimethylamine-N-oxide...
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Antioxidants: a premature scientific hypothesis that reshuffled the traditional food pyramid
PublikacjaAntioxidants present in substantial amounts in foods, plant-based products in particular, have been suggested as chemopreventive agents that can curb the development of undesirable health effects caused by oxidative stress simply by enriching diet in such compounds. This idea has been enthusiastically accepted by consumers, as well as food and pharmaceutical industry, and created great demand for products containing antioxidant...
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Występowanie bakterii siarkowych a jakość wód podziemnych ujęcia Osowa
PublikacjaAbstrakt. Microorganisms that live in groundwater should be considered not only from the sanitary-hygienic point of view but also in terms of adverse changes in groundwater chemistry in the aquifer layer and its negative influence on the installed devices. For these reasons, it is important to correct approach to the problem of bacterial contamination of groundwater. The paper presents selected results of physicochemical and bacteriological...
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Green Chromatography: State-of-the-art, Opportunities and Future Perspectives
PublikacjaIt is well known that chromatographic procedures could have a significant impact on the environment if laboratory practice is not in line with the principles of green analytical chemistry (GAC). However, chromatographic techniques have the potential to be greener in all steps of the analysis. The approaches used to make chromatographic separations greener differ depending on the type of chromatographic method. This chapter considers...
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Band engineering of BiOBr based materials for photocatalytic wastewater treatment via advanced oxidation processes (AOPs) – A review
PublikacjaSemiconductor based photocatalysts have been an efficient technology for water and wastewater remediation, addressing the concepts of green chemistry and sustainable development. Owing to narrow and suitable band structure, BiOBr is a promising candidate for efficient wastewater treatment via photocatalysis. Enhancement of photocatalytic properties can be obtained by various techniques like doping, element rich strategy, facet...
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Multicriteria Decision Analysis and Grouping of Analytical Procedures for Phthalates Determination in Disposable Baby Diapers
PublikacjaThis study presents the application of one of the tools from the multicriteria decision analysis set (MCDA), the Technique for Order Preference by Similarity to Ideal Solution (TOPSIS). Selected green analytical chemistry metrics were used to rank analytical procedures for the phthalate determination in disposable baby diapers. Nine analytical procedures were assessed in order to find one that has the lowest environmental impact...
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Synthesis and properties of carboxy derivative of Epidian 6 monomethacrylate (in English)
PublikacjaWe present the synthesis of an oligomer with carboxy and methacrylic groups based on Epidian 6. The effect of the catalyst nature and amount, solvent nature and process temperature on the rate of the reaction between Epidian6 monomethacrylate and adipic acid was examined at 313, 323 and 333 K in the presence of 4-dimethylaminopyridine, 1,4-diazobicyclo[2.2.2]octane, and benzyltriammonium chloride. The synthesized oligomer was characterized...
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Fabrication, structural and electrical properties of Sr(V,Nb)O 3-δ perovskite materials
PublikacjaThe SrV1-xNbxO3-δ materials with different niobium content in perovskite B-sublattice were prepared by a solid-state reaction process. The microstructure and phase compositions of obtained samples were analyzed by the X-ray diffraction technique (XRD) and scanning electron microscopy (SEM). The electrical conductivity of samples was measured by a DC 4-wire method in range of 100–600 °C in different gas conditions. The oxidation...
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Comparative Analysis of Laboratory-Made and Industrial-Made Sewage Sludge Ash: Implications for Effective Management Strategy Development
Publikacjafirst_pageDownload PDFsettingsOrder Article Reprints Open AccessArticle Comparative Analysis of Laboratory-Made and Industrial-Made Sewage Sludge Ash: Implications for Effective Management Strategy Development by Bartłomiej Michał Cieślik 1,*ORCID,Oskar Ronda 1ORCID,Elżbieta Grządka 2ORCID,Jolanta Orzeł 2 andJustyna Płotka-Wasylka 1 1 Department of Analytical Chemistry, Faculty of Chemistry, Gdańsk University of Technology, Gabriela...
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A Green Chemistry "environmentally friendly" approach to the synthesis of chloro-intermediates of ephedrine/pseudoephedrine
PublikacjaMethylamphetamine is an addictive stimulant drug that strongly activates certain systems in the brain. It is closely related chemically to amphetamine, but the central nervous system effects of methamphetamine are greater. There is much interest in methylamphetamine among scientists and therefore the synthesizes of methylamphetamine and its metabolites are carried out on a large scale in chemical laboratories. Globally, ephedrine...
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The role of the sawage treatment plant in the removal of genotoxic compounds from the environment
PublikacjaOne reason for increased incidence of various types of cancer are environmental pollutants particularly of anthropogenic origin. All human activities may pollute the environment, but some have significant impact, just to mention energy industry, mining, transportation, chemical and petrochemical industries and housing. Environmental pollutants are a large group of compounds in terms of their physicochemical properties, some of...
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Supramolecular deep eutectic solvents and their applications
PublikacjaIn recent years, the growing awareness of the harmfulness of chemicals to the environment has resulted in the development of green and sustainable technologies. The compromise between economy and environmental requirements is based on the development of new efficient and green solutions. Supramolecular deep eutectic solvents (SUPRADESs), a new deep eutectic solvent (DES) subclass characterized by inclusion properties, are a fresh...
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The Influence of Microstructure on the Passive Layer Chemistry and Corrosion Resistance for Some Titanium-Based Alloys
PublikacjaThe effect of microstructure and chemistry on the kinetics of passive layer growth and passivity breakdown of some Ti-based alloys, namely Ti-6Al-4V, Ti-6Al-7Nb and TC21 alloys, was studied. The rate of pitting corrosion was evaluated using cyclic polarization measurements. Chronoamperometry was applied to assess the passive layer growth kinetics and breakdown. Microstructure influence on the uniform corrosion rate of these alloys...
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Chemical Vapor Transport Route toward Black Phosphorus Nanobelts and Nanoribbons
PublikacjaChemical vapor transport (CVT) method is widely used for bulk black phosphorus (BP) fabrication. In this work, we demonstrate that CVT provides a route for the fabrication of BP nanoribbons and nanobelts. This method consists of a two-step procedure, including initial BP column growth using the CVT technique, followed by ultrasonic treatment and centrifugation. The obtained nanostructures preserve BP column dimensions, forming...
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Chemical Vapor Transport Route toward Black Phosphorus Nanobelts and Nanoribbons
PublikacjaChemical vapor transport (CVT) method is widely used for bulk black phosphorus (BP) fabrication. In this work, we demonstrate that CVT provides a route for the fabrication of BP nanoribbons and nanobelts. This method consists of a two-step procedure, including initial BP column growth using the CVT technique, followed by ultrasonic treatment and centrifugation. The obtained nanostructures preserve BP column dimensions, forming...
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State of the art and prospects of methods for determination of lipophilicity of chemical compounds
PublikacjaLipophilicity of the compounds is useful to (i) explain their distribution in biological systems, which is different in plant and in animal organisms, (ii) predict the possible pathways of pollutant transport in the environment, and (iii) support drug discovery process and select optimal composition in terms of bioactivity and bioavailability. The lipophilic properties can be determined by two main approaches, experimental, which...
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Analytical eco-scale for assessing the greenness of analytical procedures
PublikacjaWe propose the analytical eco-scale as a novel comprehensive approach to evaluating the greenness of analytical methodology. It is based on assigning penalty points to parameters of an analytical process that are not in agreement with the ideal green analysis. This approach compares different parameters and different steps of the analytical process. Traditional green chemistry metrics 9e.g. Atom Economy, E-factor and Reaction Mass...
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CLAY MINERALS – MINERALOGY AND PHENOMENON OF CLAY SWELLING IN OIL & GAS INDUSTRY
PublikacjaAmong the minerals found in the earth's crust, clay minerals are of the widest interest. Due to the specific properties such as plasticity, absorbing and catalytic properties clay minerals are used in many industries (oil & gas, chemistry, pharmacy, refractory technology, ceramics etc.). In drilling, a phenomenon of swelling clays is frequently observed. It has an important impact on the cementing quality. During the last few decades...
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Predicting the viscosity and electrical conductivity of ionic liquids on the basis of theoretically calculated ionic volumes
PublikacjaSelected physical properties of the ionic liquids might be quantitatively predicted based on the volumes of the ions these systems are composed of. It is demonstrated that the ionic volumes calculated using relatively simple theoretical quantum chemistry methods can be utilised to estimate the viscosities and electrical conductivities of various commonly used ionic liquids. The fitting formulas of the exponential form are offered...
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Application of deep eutectic solvents (DES) in analytical chemistry
PublikacjaRecent years have been associated with efforts to reduce the impact on the natural environment. A greener approach has been introduced in various areas of science, including analytical chemistry. One of the basic procedures for preparing a sample for analysis is its extraction. Traditional methods involve the use of large amounts of organic compounds, often toxic, with an unfavorable impact on the environment. A representative...
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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublikacjaTime-dependent density functional theory calcula- tions combinedwith the Marcus theory of electron transfer (ET) were app lied on the molecular photocatalys t [(tbbpy) 2 Ru(tpph z)PdC l 2 ] 2 + in order to elucidate thelight-in- duced relaxation pathways populated upon excitation in the longer wavelength range of its absorption spectrum. The computational resultsshow that after the initial excitation, metal (Ru) to ligand (tpphz)chargetransfer...
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A Comparative Numerical Simulation Study of Turbulent Non-premixed CO/H2/N2 Syngas Jet Flames
PublikacjaIn the present work, numerical simulations of turbulent non-premixed syngas flame have been performed in Reynolds-Averaged Naver-Stokes turbulence approach using four turbulence-chemistry interaction models. To this aim, we used assumed beta PDF approach, Steady Laminar Flamelet model, Eddy Dissipation Concept and Partially Stirred Reactor model. Numerical results are compared and analysed with respect to two experiments from the...
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Miniaturized solid-phase extraction techniques
PublikacjaMore than 80% of analysis time is spent on sample collection and sample preparation, so sample preparation is a critical part of the analytical process. Traditionally, liquid-liquid extraction was developed and employed to screen for general unknowns. However, solid-phase extraction (SPE) is becoming highly popular as an alternative, due to its simplicity and economy in terms of time and solvent. This review summarizes the current...
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Enzyme-conjugated MXene nanocomposites for biosensing and biocatalysis acuities
PublikacjaEngineered two-dimensional (2-D) MXenes-based materials with tunable characteristics and multi-functionalities have brought up new paradigms in the biosensing and catalysis of chemical compounds. The profusion of electroactive functional moieties on the surface of few/multi-layer MXenes facilitates their ability to retain biomolecules such as enzymes resulting in unique dimensions for bioanalytical and biosensing applications....
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Rainwater chemistry composition in Bellsund: Sources of elements and deposition discrepancies in the coastal area (SW Spitsbergen, Svalbard)
PublikacjaDiscrepancies in rainfall chemistry in Bellsund were found to be influenced by the orographic barrier and related to the variability in the inflow of air masses as well as to the distance of sampling sites from the sea and thus the extent of sea spray impact. This study covers measurements of rainfall (P) and air temperature (T), physicochemical parameters (pH, specific electrolytic conductivity (SEC), major ions (Cl , NO3 , SO4...
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Green aspects of techniques for the determination of currently used pesticides in environmental samples
PublikacjaPesticides are among the most dangerous environmental pollutants because of their stability, mobility and long-term effects on living organisms. Their presence in the environment is a particular danger. It is therefore crucial to monitor pesticide residues using all available analytical methods. The analysis of environmental samples for the presence of pesticides is very difficult: the processes involved in sample preparation are...
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Mid-infrared spectroscopy for characterization of Baltic amber (succinite)
PublikacjaNatural Baltic amber (succinite) is the most appreciated fossil resin of the rich cultural traditions dating back to prehistoric times. Its unequivocal identification is extremely important in many branches of science and trades including archeology, paleontology, chemistry and finally mineralogical and gemological societies. Current methods of modification of natural succinite are more and more sophisticated making the identification...
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Dynamic Headspace Sampling as an Initial Step for Sample Preparation in Chromatographic Analysis
PublikacjaThis work represents a brief summary of the use of dynamic headspace (DHS) as a technique for sample preparation in chromatographic analysis. Despite numerous developments in the area of analyte isolation and enrichment, DHS remains one of the fundamental methods used with GC. In our opinion, interest in this technique will not diminish significantly because it conforms to stipulations of green analytical chemistry. Moreover, DHS...
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Quantitative assessment
PublikacjaThe main trends in the development of analytical chemistry are the determination of increasingly lower concentrations of analytes in samples with complex matrix composition (trace analysis). While the obtained analytical results must be reliable, which means that they must accurately (truly and precisely) reflect the actual content of analytes in a representative sample of the material object under study. However, it is an extremely...
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Selected Methods for the Chemical Phosphorylation and Thiophosphorylation of Phenols
PublikacjaThis Focus Review gathers together a selection of methods for the chemical phosphorylation of phenols that employ three‐ and four‐coordinate phosphorus compounds. Phosphorylated scaffolds can exhibit enhanced properties compared to their non‐phosphorylated analogues, such as increased biological activity and increased/decreased solubility; as such, phosphorus compounds have gained more and more interest in organic and medicinal...
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Developments in Green Chromatography
PublikacjaGreen analytical chemistry is a widely recognized concept that has led to the development of new analytical methods with reduced environmental impact and minimized analyst occupational exposure. Achievements include the development of microextraction, ultrasound-assisted extraction (UAE), and microwave-assisted extraction (MAE) techniques. Research towards greener separation processes focuses on the elimination of toxic solvents...