Wyniki wyszukiwania dla: EUTECTIC SOLVENTS
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A rapid and sensitive method for the quantitative analysis of ibuprofen and its metabolites in equine urine samples by gas chromatography-tandem mass spectrometry
PublikacjaIbuprofen is widely used in human and veterinary medicine for the treatment of chronic pain as well as rheumatic and musculoskeletal disorders. However, t he anal- gesic and anti-inflammatory properties of Ibuprofen have contributed to frequent drug abuse in equestr ian s ports. A sensitive and rapid gas chromatography with tandem mass spectrometry based method with a simple liquid-liquid extraction and deriva- tization requiring...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublikacjaWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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Up-to-date strategies and future trends towards the extraction and purification of Capsaicin: A comprehensive review
PublikacjaBackground According to the current need of manufacturing healthier products, food companies are seeking specific biomolecules that may offer additional added value (i.e., biological activities) to the new food formulations. Capsaicin, as the pungent ingredient of chili peppers, has become so far one of the target biomolecules explored since the 1950s. There is evidence demonstrating that capsaicin exhibits important biological...
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Impact of Tetrazolium Ionic Liquid Thermal Decomposition in Solvothermal Reaction on the Remarkable Photocatalytic Properties of TiO2 Particles
PublikacjaIonic liquids (ILs) could serve as a structuring agent, a solvent, or a source of dopant during solvothermal synthesis of semiconductors particles. To understand the role of IL during formation of TiO2 particles, it is necessary to study the stability of this IL in solvothermal synthesis conditions, as well as studying the surface properties of formed TiO2 particles. In view of this, the effect of the 2,3,5-triphenyltetrazolium...
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Electrochemistry from first-principles in the grand canonical ensemble
PublikacjaProgress in electrochemical technologies, such as automotive batteries, supercapacitors, and fuel cells, depends greatly on developing improved charged interfaces between electrodes and electrolytes. The rational development of such interfaces can benefit from the atomistic understanding of the materials involved by first-principles quantum mechanical simulations with Density Functional Theory (DFT). However, such simulations are...
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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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Fabrication of polyurethane and polyurethane based composite fibers by the electrospinning technique for soft tissue engineering of cardiovascular system
PublikacjaElectrospinning is the unique technique, which provides forming of polymeric scaffolds for soft tissue engineering, which include tissue scaffolds for soft tissues of cardiovascular system. Such artificial soft tissues of cardiovascular system may possess mechanical properties comparable to native vascular tissues. Electrospinning technique gives the opportu nity to form fibres with nm- to μm-scale in diameter. The arrangement...
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Progress in ATRP-derived materials for biomedical applications
PublikacjaThe continuing wave of technological breakthroughs and advances is critical for engineering well- defined materials, particularly biomaterials, with tailored microstructure and properties. Over the last few decades, controlled radical polymerization (CRP) has become a very promising option for the synthesis of precise polymeric materials with an unprecedented degree of control over mo lecular architecture. Atom transfer radical...
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New Trends in Sample Preparation Techniques for the Analysis of the Residues of Pharmaceuticals in Environmental Samples
PublikacjaPharmaceutical residues in the environment is a field of special interest due to the adverse effects to either human health or aquatic and soil environment. Pharmaceuticals have been already detected in underground, surface and wastewaters, soils, manure and sediments. The growing awareness of environmental pollution arising from human activity forces the need for their comprehensive determination. Environmental samples are complex...
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An Efficient Framework For Fast Computer Aided Design of Microwave Circuits Based on the Higher-Order 3D Finite-Element Method
PublikacjaIn this paper, an efficient computational framework for the full-wave design by optimization of complex microwave passive devices, such as antennas, filters, and multiplexers, is described. The framework consists of a computational engine, a 3D object modeler, and a graphical user interface. The computational engine, which is based on a finite element method with curvilinear higher-order tetrahedral elements, is coupled with built-in...
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Monolithic capsule phase microextraction prior to gas chromatography-mass spectrometry for the determination of organochlorine pesticides in environmental water samples
PublikacjaIn this study, a capsule phase microextraction (CPME) protocol followed by gas chromatography-mass spectrometry is proposed for the accurate and sensitive monitoring of organochlorine pesticides (OCPs) in environmental water samples. Different monolithic sol–gel encapsulated sorbents were compared and monolithic sol–gel poly(ethylene glycol)-based sorbent incorporated into porous microextraction capsules resulted in the highest...
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Chemical and biological stability of polyene macrolides
PublikacjaThe polyene macrolide antibiotics have been used in an-tifungal therapy since first o f them were discovered in 1950's. Up to now, four polyene macrolides are being used in medical practice, namely amphotericin B, nystatin, candi-cidin and pimaricin.The antifungal activity and mode of ac-tion of polyene macrolides is determined by their structure, chemical and physical properties.The main fragment of polyene...
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Microwave radiation in the synthesis of urethane prepolymers
PublikacjaThis paper describes the use of microwave radiation in the synthesis of urethane prepolymers in bulk (without solvent). The prepolymers were synthesized using 1,6-hexamethylene diisocyanate (HDI) and poly (ε-caprolactone) diol (PCL) at a molar ratio of 4:1. The reaction was carried out without a catalyst in the reactor with a conventional heating system (oil bath) or in the microwave reactor (MW Reactor NOVA 09) at temperatures...
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Chitosan-Based Membranes as Gentamicin Carriers for Biomedical Applications — Influence of Chitosan Molecular Weight
PublikacjaOver the past decade, much attention has been paid to chitosan as a potential drug carrier because of its non-toxicity, biocompatibility, biodegradability and antibacterial properties. The effect of various chitosan characteristics on its ability to carry different antibiotics is discussed in the literature. In this work, we evaluated the influence of the different molecular weights of this polymer on its potential as an antibacterial...
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Silicon’s Influence on Polyphenol and Flavonoid Profiles in Pea (Pisum sativum L.) under Cadmium Exposure in Hydroponics: A Study of Metabolomics, Extraction Efficacy, and Antimicrobial Properties of Extracts
PublikacjaThe current study aimed to investigate the impact of silicon (Si) supplementation in the form of Na2SiO3 on the metabolome of peas under normal conditions and following exposure to cadmium (Cd) stress. Si is known for its ability to enhance stress tolerance in various plant species, including the mitigation of heavy metal toxicity. Cd, a significant contaminant, poses risks to...
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Role of Silicon in Counteracting Cadmium Stress in Pea Plants (Pisum sativum L.): Insights Into Cadmium Binding Mechanisms and Pectin Methylesterase Activity
PublikacjaPurpose: The aim of this study was to investigate the role of silicon (Si) in counteracting a cadmium (Cd) stress to pea plants (Pisum sativum L.) and to identify the mechanism by which Cd is bound within pea roots. Methods: These goals were achieved through (i) a histochemical study of Cd localization in pea roots, (ii) spectrophotometric determination of pectin content and the activity...
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Determination of polybrominated diphenyl ethers in house dust using standard addition method and gas chromatography with electron capture and mass spectrometric detection
PublikacjaMonitoring of the environmental fate of polybrominated diphenyl ethers (PBDEs) involves determination of their concentration in air, airborne particles and settled dust. This requires the implementation of appropriate analytical tools like measuring instruments, reference materials and analytical procedures. In this study an analytical procedure was developed for determining PBDEs in samples with a complex matrix composition. The...
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Comparison of classical and modern approach of determination of highly polar compounds by High Performance Liquid Chromatography coupled with Tandem Mass Spectrometry
PublikacjaAbstract: Sugars and sugar alcohols are known as highly polar compounds. Four analytes were taken into consideration for comparison of classical and modern approach of separation of highly polar substances. Mannitol was chosen as an example of simple sugar alcohol, sucrose and lactulose as examples of disaccharides and structural isomers, raffinose as an example of complex trisaccharide. Raffinose was also used as internal standard...
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Microporous Polyurethane Thin Layer as a Promising Scaffold for Tissue Engineering
PublikacjaThe literature describes that the most efficient cell penetration takes place at 200–500 µm depth of the scaffold. Many different scaffold fabrication techniques were described to reach these guidelines. One such technique is solvent casting particulate leaching (SC/PL). The main advantage of this technique is its simplicity and cost efficiency, while its main disadvantage is the scaffold thickness, which is usually not less than...
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Polyurethane porous scaffolds (PPS) for soft tissue regenerative medicine applications
PublikacjaTissue engineering requires suitable polymeric scaffolds, which act as a physical support for regenerated tissue. A promising candidate might be polyurethane (PUR) scaffold, due to the ease of the PUR properties design, which can be adjusted directly to the intended purpose. In this study, we report a successful fabrication of porous polyurethane scaffolds (PPS) using solvent casting/particulate leaching technique combined with...
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Synthesis, structural characterization and reactivity of new trisubstituted N1-acylamidrazones: solid state and solution studies
PublikacjaA series of new linear trisubstituted N1-acylamidrazones have been investigated using a variety of analytical techniques and theoretical calculations to check the influence of the type of N1-acyl substituent on the resonance forms and conformational behavior in the solid state and in solution. The 1D- and 2D-NMR experiments, supported by computational studies, revealed that in solution all amidrazones exhibit conformational syn/anti...
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Stabilities of bisphenol A diglycidyl ether, bisphenol F diglycidyl ether, and their derivatives under controlled conditions analyzed using liquid chromatography coupled with tandem mass spectrometry
PublikacjaBisphenol A diglycidyl ether (BADGE), bisphenol F diglycydyl ether (BFDGE), and their related compounds are widely used as precursors in production of epoxy resins. The high reactivity of these compounds makes the development of analytical methodologies that ensure appropriate metrological accuracy crucial. Consequently, we aimed to determine whether and to what extent the composition of the solution and storage conditions affect...
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Geochemical fractionation of organic matter in the Jurassic-Cretaceous Vaca Muerta shale, Argentina
PublikacjaSeveral studies have indicated the presence of more than one generation of bitumen that could be isolated from rocks through sequential extraction or after demineralization or both. Nabbefeld et al. (2010a) and Holman et al. (2012, 2014) termed bitumen obtained after solvent extraction from the undigested rock as “Bitumen I" and that obtained by extraction after demineralization of rock as “Bitumen II.” The occurrence of different...
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The computational complexity of the backbone coloring problem for planar graphs with connected backbones
PublikacjaIn the paper we study the computational complexity of the backbone coloring problem for planar graphs with connected backbones. For every possible value of integer parameters λ≥2 and k≥1 we show that the following problem: Instance: A simple planar graph GG, its connected spanning subgraph (backbone) HH. Question: Is there a λ-backbone coloring c of G with backbone H such that maxc(V(G))≤k? is either NP-complete or polynomially...
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One-dimensional chaos in a system with dry friction: analytical approach
PublikacjaWe introduce a new analytical method, which allows to find chaotic regimes in non-smooth dynamical systems. A simple mechanical system consisting of a mass and a dry friction element is considered. The corresponding mathematical model is being studied. We show that the considered dynamical system is a skew product over a piecewise smooth mapping of a segment (the so-called base map). For this base map we demonstrate existence of...
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Introduction to MIP synthesis, characteristics and analytical application
PublikacjaOne of the trends in analytical chemistry is associated with designing and developing new types of sample preparation techniques, which might significantly increase the efficiency and selectivity of the analytes isolation or/and preconcentration process. One of the most widely employed solutions are selective sorption materials, defined as molecularly imprinted polymers (MIPs), as well as the sorbents with the molecular fingerprint....
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Recent Advancements in Cyclodextrin-Based Adsorbents for the Removal of Hazardous Pollutants from Waters
PublikacjaWater is an essential substance for the survival on Earth of all living organisms. However, population growth has disturbed the natural phenomenon of living, due to industrial growth to meet ever expanding demands, and, hence, an exponential increase in environmental pollution has been reported in the last few decades. Moreover, water pollution has drawn major attention for its adverse effects on human health and the ecosystem....
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Multimodal Particle Swarm Optimization with Phase Analysis to Solve Complex Equations of Electromagnetic Analysis
PublikacjaIn this paper, a new meta-heuristic method of finding roots and poles of a complex function of a complex variable is presented. The algorithm combines an efficient space exploration provided by the particle swarm optimization (PSO) and the classification of root and pole occurrences based on the phase analysis of the complex function. The method initially generates two uniformly distributed populations of particles on the complex...
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New methodology for determination cationic surfactants in liquid environmental samples
PublikacjaBecause of their specific physical and chemical properties (e.g. amphiphilicity, solubility in polar and nonpolar liquids, ability to form micelles, adsorption at phase boundaries, low toxicity) surfactants (surface-active compounds) are widely applied in industry and in the household. As their applications are on a very large scale, it has become necessary to acquire a more detailed understanding of their environmental fate. Mainly,...
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The Influence of Calcium Glycerophosphate (GPCa) Modifier on Physicochemical, Mechanical, and Biological Performance of Polyurethanes Applicable as Biomaterials for Bone Tissue Scaffolds Fabrication
PublikacjaIn this paper we describe the synthesis of poly(ester ether urethane)s (PEEURs) by using selected raw materials to reach a biocompatible polyurethane (PU) for biomedical applications. PEEURs were synthesized by using aliphatic 1,6-hexamethylene diisocyanate (HDI), poly(ethylene glycol) (PEG), α,ω-dihydroxy(ethylene-butylene adipate) (Polios), 1,4-butanediol (BDO) as a chain extender and calcium glycerolphosphate salt (GPCa) as...
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Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
PublikacjaUsing computer simulations, the early stages of the adsorption of the CfAFP molecule to the ice surface were analyzed. We found that the ice and the protein interact at least as early as when the protein is about 1 nm away from the ice surface. These interactions are mediated by interfacial solvation water and are possible thanks to the structural ordering of the solvent. This ordering leads to positional preference of the protein...
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Development and validation of a GC–MS/MS method for the determination of 11 amphetamines and 34 synthetic cathinones in whole blood
PublikacjaPurpose Psychoactive compounds that contain a phenylethylamine structure (such as amphetamine-type stimulants and synthetic cathinones) are one of the major classes of stimulants on the recreational drug market. Approximately 670 new psychoactive substances (NPS) are monitored only in Europe; however, new psychoactive compounds are being developed for illicit trade each year. In this context, the development of new analytical procedures...
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Bioactive polyurethanes applied as a surgical implants
PublikacjaSynthetic materials are applied in many branches of the industry, i.a. in medicine as a casing of apparatus, elements of artificial organs (hearts, blood vessels), catheters, wound healings, intra aortic balloons, mammary implants to mention but a few. Polymeric material used in such applications must be distinguished by a good biocompatybility. Since many years extensive research are employed to develop a new polymers that can...
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Selected anionic and cationic surface active agents: case study on the Kłodnica sediments
PublikacjaSurface active agents (surfactants) are a group of chemical compounds, which are used as ingredients of detergents, cleaning products, cosmetics and functional products. After use, wastes containing surfactants or their degradation products are discharged to wastewater treatment plants or directly into surface waters. Due to their specific properties of SAAs, compounds are able to migrate between different environmental compartments...
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Determination of trace levels of eleven bisphenol A analogues in human blood serum by high performance liquid chromatography–tandem mass spectrometry
PublikacjaChemicals showing structural or functional similarity to bisphenol A (BPA), commonly called BPA analogues, have recently drawn scientific attention due to their common industrial and commercial application as a substitute for BPA. In the European Union, the use of BPA has been severely restricted by law due to its endocrine disrupting properties. Unfortunately, it seems that all BPA analogues show comparable biological activity,...
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Polyurethanes Crosslinked with Poly(vinyl alcohol) as a Slowly-Degradable and Hydrophilic Materials of Potential Use in Regenerative Medicine
PublikacjaNovel, slowly-degradable and hydrophilic materials with proper mechanical properties and surface characteristics are in great demand within the biomedical field. In this paper, the design, synthesis, and characterization of polyurethanes (PUR) crosslinked with poly(vinyl alcohol) (PVA) as a new proposition for regenerative medicine is described. PVA-crosslinked PURs were synthesized by a two-step polymerization performed in a solvent...
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Molecular level interpretation of excess infrared spectroscopy
PublikacjaInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
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Communication and Load Balancing Optimization for Finite Element Electromagnetic Simulations Using Multi-GPU Workstation
PublikacjaThis paper considers a method for accelerating finite-element simulations of electromagnetic problems on a workstation using graphics processing units (GPUs). The focus is on finite-element formulations using higher order elements and tetrahedral meshes that lead to sparse matrices too large to be dealt with on a typical workstation using direct methods. We discuss the problem of rapid matrix generation and assembly, as well as...
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Computationally-efficient design optimisation of antennas by accelerated gradient search with sensitivity and design change monitoring
PublikacjaElectromagnetic (EM) simulation tools are of primary importance in the design of contemporary antennas. The necessity of accurate performance evaluation of complex structures is a reason why the final tuning of antenna dimensions, aimed at improvement of electrical and field characteristics, needs to be based on EM analysis. Design automation is highly desirable and can be achieved by coupling EM solvers with numerical optimisation...
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The presence of polycyclic aromatic hydrocarbons in disposable baby diapers: A facile determination method via salting-out assisted liquid-liquid extraction coupled with gas chromatography-mass spectrometry
PublikacjaIn this paper we demonstrate the development of the extraction procedure of polycyclic aromatic hy- drocarbons from baby diapers along with their quantification by gas chromatography-mass spectrometry. Apart from covering plastic foil, disposable baby diapers contain sorbents intended to absorb urine and feces. A hygroscopic, adsorptive, and tough-to-homogenize fibrous sorbent, represents an analytical chal- lenge to analytical...
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Recent developments and future trends in solid phase microextraction techniques towards green analytical chemistry
PublikacjaSolid phase microextraction find increasing applications in the sample preparation step before chromatographic determination of analytes in samples with a complex composition. These techniques allow for integrating several operations, such as sample collection, extraction, analyte enrichment above the detection limit of a given measuring instrument and the isolation of analytes from sample matrix. In this work the information about...
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Ionogel sorbent coatings for determining organophosphorus and pyrethroid insecticides in water and fresh juice samples by headspace-solid phase microextraction
PublikacjaThe sol–gel method yielded three different ionogel sorbent coatings that were obtained based on a silica material containing ionic liquids (ILs) immobilized in its pores. Two ILs, triethylsulfonium bis(trifluoromethylsulfonyl) imide [Set3][TFSI] and 1-butyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide [C4C1Pip][TFSI], as well as their equimolar mixture [Set3/C4C1Pip], were used to obtain ionogel fibers. The developed...
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Direct injection liquid chromatography-mass spectrometry (DI-LC-MS) analysis for rapid lipidomic profiling of extracellular vesicles
PublikacjaExtracellular vesicles (EVs) are small, spherical particles produced by eukaryotic and prokaryotic cells, surrounded by a bilayer membrane and carrying various bioactive molecules, such as proteins, surface receptors, membrane and soluble proteins, lipids, and nucleic acids. EVs are of substantial interest because of their important roles in cell communication, epigenetic regulation and possible application in disease diagnosis...
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Structure-Property Relationship and Multiple Processing Studies of Novel Bio-Based Thermoplastic Polyurethane Elastomers
PublikacjaCurrently, the growing demand for polymeric materials has led to an increased need to develop effective recycling methods. This study focuses on the multiple processing of bio-based thermoplastic polyurethane elastomers (bio-TPUs) as a sustainable approach for polymeric waste management through mechanical recycling. The main objective is to investigate the influence of two reprocessing cycles on selected properties of bio-TPUs....
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Nowe rozwiązania metodyczne i techniczne w zakresie techniki mikroekstrakcji do fazy stracjonarnej
PublikacjaSample preparation has been recognized as a critical step of the analytical process, being even considered as the bottleneck of the overall process. Enrichment of target compounds, transfer of the analytes into a solvent compatible with the analytical instrumentation, minimization of potential interferences, and efficient sample clean-up, are among the main aims of sample preparation techniques. In this regard, liquid-liquid extraction...
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Development and validation of a method for the simultaneous analysis of fatty acid ethyl esters, ethyl sulfate and ethyl glucuronide in neonatal meconium: application in two cases of alcohol consumption during pregnancy
PublikacjaAlcohol consumption during pregnancy constitutes one of the leading preventable causes of birth defects and neurodevelopmental disorders in the exposed children. Fatty acid ethyl esters (FAEEs), ethyl glucuronide (EtG) and ethyl sulfate (EtS) have been studied as potential biomarkers of alcohol consumption. However, most analytical approaches proposed for their analysis in meconium samples consist of separated extraction procedures...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublikacjaWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Evaluation of polycaprolactone as a new sorbent coating for determination of polar organic compounds in water samples using membrane–SPME
PublikacjaCommercially available solid-phase microextraction fibers used for isolation of polar analytes are based on the adsorption phenomenon. In consequence, typical limitations bonded with analytes displacement and matrix effects are very frequent. In the present study, alternative solution is described. Polycaprolactone (PCL) was used for the first time as sorbent to isolate polar organic compounds from water samples using the membrane–solid-phase...
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The preparation and evaluation of core-shell magnetic dummy-template molecularly imprinted polymers for preliminary recognition of the low-mass polybrominated diphenyl ethers from aqueous solutions
PublikacjaThe design, preparation process, binding abilities, morphological characteristic and prospective field of application of dummy-template magnetic molecularly imprinted polymer (DMMIP) for preliminary recognition of the selected low-mass polybrominated diphenyl ethers (PBDE-47 and PBDE-99) from aquatic environment were investigated. The surface of iron oxide (Fe3O4) nanopowder (50-100 nm particles size) was modified with tetraethoxysilane...
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Synthesis of compounds with C-P-P and C=P-P bond systems based on the phospha-Wittig reaction
PublikacjaA reactivity study of a β-diketiminate titanium(III) phosphanylphosphido complex [MeNacNacTi(Cl){η2-P(SiMe3)-PtBu2}] (1) towards ketones such as benzophenone, 9-fluorenone, acetophenone, cyclopentanone, cyclohexanone and cycloheptanone is reported. The reactions of 1 with aromatic ketones (without α-protons) directly lead to the Ti(III) complex [MeNacNacTi(μ2-Cl)(OSiMe3)] (5) as well as Ti(IV) complexes with the pinacol condensation...