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Modeling the Structure, Dynamics, and Transformations of Proteins with the UNRES Force Field
PublikacjaThe physics-based united-residue (UNRES) model of proteins ( www.unres.pl ) has been designed to carry out large-scale simulations of protein folding. The force field has been derived and parameterized based on the principles of statistical-mechanics, which makes it independent of structural databases and applicable to treat nonstandard situations such as, proteins that contain D-amino-acid residues. Powered by Langevin dynamics...
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Performance evaluation of Unified Memory with prefetching and oversubscription for selected parallel CUDA applications on NVIDIA Pascal and Volta GPUs
PublikacjaThe paper presents assessment of Unified Memory performance with data prefetching and memory oversubscription. Several versions of code are used with: standard memory management, standard Unified Memory and optimized Unified Memory with programmer-assisted data prefetching. Evaluation of execution times is provided for four applications: Sobel and image rotation filters, stream image processing and computational fluid dynamic simulation,...
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Determination of pharmaceuticals in fish: method optimization and occurrence in different species from Mediterranean rivers
PublikacjaThe multi-residue analytical method developed, based on accelerated solvent extraction, gel permeation chromatography purification and UPLC-MS/MS analysis allowed the simultaneous determination of 21 pharmaceuticals. Recoveries obtained for most of the target compounds were higher than 50%. The application of UPLC-MS/MS operating in the MRM mode, with two transitions monitored for each compound, provided good sensitivity and selectivity....
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Programmed metalloporphyrins for self-assembly within light-harvesting stacks: 5,15-dicyano-10,20-bis(3,5-di-tert-butylphenyl)-porphyrinato zinc(II) and its push-pull 15-N,N-dialkylamino-5-cyano congeners obtained by a facile direct amination.
PublikacjaThe title dicyano compound was synthesized via cyanation and it self-assembles in nonpolar solvents giving red-shifted and broad absorption maxima just as the bacteriochlorophylls which are encountered in the light-harvesting organelles of early photosynthetic bacteria. In the crystal, stacks are formed through a hierarchic combination of π-stacking and a CNZn electrostatic interaction. Push−pull 15-N,N-dialkylamino-5-cyano congeners...
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Green aspects of techniques for the determination of pesticides in fruits and vegetables
PublikacjaApplied all over the world, pesticides are some of the most dangerous pollutants of the environment because of their stability, mobility, their ability to accumulate in the environment and their consequent long-term adverse effects on living organisms in general and human health in particular. Their presence in the environment is a particular danger. It is therefore crucial to monitor pesticide residues using all available analytical...
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Aggregation of nonionic surfactants in imidazolium ionic liquids
PublikacjaMicellar aggregation of surfactants in aqueous solutions has been described in terms of the balance between dispersive interactions of the hydrocarbon part of the amphiphilic molecule, and the hydration and electrostatic repulsive effects of hydrophilic head group. Changing the interactions by replacing water with another polar solvent, such as amides or glycols, has been studied to a smaller extent (Singh, Saleem et al. 1980;...
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Thermal and Mechanical Properties of Microporous Polyurethanes Modified with Reduced Graphene Oxide
PublikacjaMicroporous polyurethanes (MPU) were modified by adding 0.25%–1.25 wt% of reduced graphene oxide (RGO). The materials were prepared without solvent via in situ polymerization. From a technological point of view, it is very important to obtain functional materials by using reacting compounds only. The thermal characteristics of obtained MPU were investigated using TGA, DSC, and DMA techniques. In comparison to nonmodified microporous...
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The Influence of PEG on Morphology of Polyurethane Tissue Scaffold
PublikacjaIn this study, polyurethanes (PU) were synthesized from oligomeric dihydroxy(etylene-butylene adipate), poly(ethylene glycol) (PEG), hexamethylene diisocyanate (HDI), 1,4-butanediol (BDO) as chain extender and stannous octoate as catalyst. PEG due to its hydrophilic character influences physical and chemical properties of PU. For testing were used PU having the following weigh contents of PEG: 0%, 7%, and 14%. Porous scaffolds...
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Tailoring the Size and Shape—New Path for Ammonium Metavanadate Synthesis
PublikacjaAmmonium metavanadate, NH4VO3, plays an important role in the preparation of vanadium oxides and other ammonium compounds, such as NH4V3O8, (NH4)2V3O8, and NH4V4O10, which were found to possess interesting electrochemical properties. In this work, a new route for the synthesis of NH4VO3 is proposed by mixing an organic ammonium salt and V2O5 in a suitable solvent. The one-step procedure is carried out at room temperature. Additionally,...
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Deep eutectic solvents based assay for extraction and determination of zinc in fish and eel samples using FAAS
PublikacjaA new assay based on effective (high recovery) extraction by means of deep eutectic solvents (DESs) was developed for ppb level determination of zinc in fishes and eel samples. Choline chloride and Phenol in a 1:2 M ratio was selected as optimal DES-based extraction solvent. 8-Hydroxy quinoline was used as a chelating agent for zinc ions. The optimized conditions were found at pH value of 8, ligand concentration of 10 mg/L, THF...
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Determination of phenylbutazone, sulfamethazine, carbendazim and linuron using a novel pine bark biosorbent for solid-phase extraction (SPE) with high-performance liquid chromatography (HPLC)
PublikacjaThe paper presents a novel pine bark based biosorbent for solid-phase extraction (SPE). The morphology and composition of the pine bark were characterized using Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM). The biosorbent was used for the preparation of wastewater for the determination of phenylbutazone, sulfamethazine, carbendazim, and linuron by high performance liquid chromatography with...
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Trends in the new generation of green solvents in extraction processes
PublikacjaAnalytical chemistry, like other scientific fields, has undergone a number of changes to make it more consistent with the concept of sustainable development. Among the various steps of chemical analysis, without a doubt, sample preparation is the bottleneck in regard to following a green protocol, especially in terms of solvent consumption. Therefore, many attempts have been made to improve the environmental friendliness of this...
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Latest Insights on Novel Deep Eutectic Solvents (DES) for Sustainable Extraction of Phenolic Compounds from Natural Sources
PublikacjaPhenolic compounds have long been of great importance in the pharmaceutical, food, and cosmetic industries. Unfortunately, conventional extraction procedures have a high cost and are time consuming, and the solvents used can represent a safety risk for operators, consumers, and the environment. Deep eutectic solvents (DESs) are green alternatives for extraction processes, given their low or non-toxicity, biodegradability, and reusability....
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Use of Ginger Nanofibers for the Preparation of Cellulose Nanocomposites and Their Antimicrobial Activities
PublikacjaHere, we report, for the first time, the isolation of ginger nanofibers (GNF) from ginger rhizomes spent by acid hydrolysis and followed by high-pressure homogenization. Scanning electron microscopy was utilized to identify the surface morphology of the GNF and the widths ranged between 130 to 200 nm. Structural analysis of GNF was identified by Fourier transform infrared spectroscopy, Differential scanning calorimetry, and X-ray...
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The interaction parameters for solutions of n-butylurea in aqueous solutions of N-methylacetamide – The volumetric and compressibility studies between 288.15 K and 308.15 K
PublikacjaDensities and speed of sound were measured for solutions of n-butylurea in aqueous solution of Nmethylacetamide 2, 4, 6 and 8 (mol/kg) at T = (288.15, 298.15 and 308.15) K. From these data the apparent molar volumes, Vf, the apparent molar isentropic compressions, KSf, of the solute were determined. The concentration dependencies of the calculated quantities have been used to obtain the standard partial molar parameters. The latter...
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Effect of temperature and ionic strength on volumetric and acoustic properties of solutions of urea alkil derivatives in aqueous NaCl
PublikacjaThe present work was undertaken to study volumetric and acoustic properties for diluted solutions of tetramethylurea in pure water and for urea, n-propylurea, n-butylurea and tetramethylurea in 0.5 or 1 moldm3 aqueous solutions of sodium chloride. This paper presents measured values of densities and sound velocities at T = (288.15, 298.15 and 308.15) K. From these data the apparent molar volumes, , adiabatic compressibilities,...
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A Triplet-Learnt Coarse-to-Fine Reranking for Vehicle Re-identification
PublikacjaVehicle re-identification refers to the task of matching the same query vehicle across non-overlapping cameras and diverse viewpoints. Research interest on the field emerged with intelligent transportation systems and the necessity for public security maintenance. Compared to person, vehicle re-identification is more intricate, facing the challenges of lower intra-class and higher inter-class similarities. Motivated by deep...
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Determination of Butyltin Species in Sea Water Samples Using Solid Phase Extraction Followed by Liquid Chromatography - Tandem Mass Spectrometry
PublikacjaReverse phase liquid chromatography (RP-HPLC)-electrospray ionization-tandem mass spectrometry (ESI-MS-MS) was evaluated for the analysis of TBT using solid phase extraction as sample preparation method. TBT was extracted from acidified water samples (spiked with tripropyltin as internal standard) using reversed phase polymeric Strata-X cartridges. Analytes were eluted from cartridges using acetonitrile-water mixture and the volume...
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Methodology and technology for the polymodal allophonic speech transcription
PublikacjaA method for automatic audiovisual transcription of speech employing: acoustic, electromagnetical articulography and visual speech representations is developed. It adopts a combining of audio and visual modalities, which provide a synergy effect in terms of speech recognition accuracy. To establish a robust solution, basic research concerning the relation between the allophonic variation of speech, i.e., the changes in the articulatory...
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Estimation of respiration rate using an accelerometer and thermal camera in eGlasses
PublikacjaRespiration rate is a very important vital sign. Different methods of respiration rate measurement or estimation have been developed. However, especially interesting are those that enable remote and unobtrusive monitoring. In this study, we investigated the use of smart glasses for the estimation of respiration rate especially useful for indoors applications. Two methods were analyzed. The first one is based on measurements of...
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Methodology and technology for the polymodal allophonic speech transcription
PublikacjaA method for automatic audiovisual transcription of speech employing: acoustic and visual speech representations is developed. It adopts a combining of audio and visual modalities, which provide a synergy effect in terms of speech recognition accuracy. To establish a robust solution, basic research concerning the relation between the allophonic variation of speech, i.e. the changes in the articulatory setting of speech organs for...
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Origin of bitumen fractions in the Jurassic-early Cretaceous Vaca Muerta Formation in Argentina: insights from organic petrography and geochemical techniques
PublikacjaThis paper investigates chemical functional groups of the two extracted bitumen fractions in shales of the Jurassic to early Cretaceous Vaca Muerta Formation of the Neuquén Basin in Argentina, South America. The results indicate that Bitumen I is strongly aliphatic and appears to be genetically related to fluorescent amorphous organic matter. In contrast, Bitumen II consists of highly condensed, aromatic hydrocarbons, and has some...
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Automatic Marking of Allophone Boundaries in Isolated English spoken Words
PublikacjaThe work presents a method that allows delimiting the borders of allophones in isolated English words. The described method is based on the DTW algorithm combining two signals, a reference signal and an analyzed one. As the reference signal, recordings from the MODALITY database were used, from which the words were extracted. This database was also used for tests, which were described. Test results show that the automatic determination...
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Validation of atmospheric aerosols parallel sampling in a multifold device
PublikacjaIn this work, particulate matter was collected using an active sampling system consisting of a PM10 (<10 μm) inlet coupled to a multifold device containing six channels, connected to a vacuum pump. Each channel was equipped with a filter holder fitted with adequately chosen filters. The system was fixed on a metallic structure, which was placed on the roof of the laboratory building, at the Faculty of Sciences, in Lisbon. Sampling...
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Fast multi-objective optimization of antenna structures by means of data-driven surrogates and dimensionality reduction
PublikacjaDesign of contemporary antenna structures needs to account for several and often conflicting objectives. These are pertinent to both electrical and field properties of the antenna but also its geometry (e.g., footprint minimization). For practical reasons, especially to facilitate efficient optimization, single-objective formulations are most often employed, through either a priori preference articulation, objective aggregation,...
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Cost-Efficient Globalized Parameter Optimization of Microwave Components through Response-Feature Surrogates and Nature-Inspired Metaheuristics
PublikacjaDesign of contemporary microwave devices predominantly utilizes computational models, including both circuit simulators, and full-wave electromagnetic (EM) evaluation. The latter constitutes the sole generic way of rendering accurate assessment of the system outputs that considers phenomena such as cross-coupling or radiation and dielectric losses. Consequently, for reliability reasons, the final tuning of microwave device parameters...
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Investigation of H2:CH4 plasma composition by means of spatially resolved optical spectroscopy
PublikacjaThe system based on spatially resolved optical emission spectroscopy dedicated for in situ diagnostics of plasma assisted CVD processes is presented in this paper. Measurement system coupled with chemical vapour deposition chamber by dedicated fiber-optic paths enables investigation of spatial distribution of species densities (Hx, H+, CH, CH+) during chemical vapour deposition process. Experiments were performed for a various...
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PERFORMANCE OF ENDOSCOPIC IMAGE ANALYSIS ALGORITHMS IN LARGE BOWEL VIDEOS PROCESSING
PublikacjaComputer-assisted endoscopy is a rapidly developing eld of study. Many image anal- ysis algorithms exist, achieving very high rates of eciency at processing single endoscopic images. However, most of them were never tested in processing real-life endoscopic videos. In the article such tests of 16 endoscopy image analysis algorithms are presented and dis- cussed. Tests were performed on two real-life endoscopic videos of a human...
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Nanotubular oxide layers and hydroxyapatite coatings on ‘Ti–13Zr–13Nb’ alloy
PublikacjaThe presented research was aimed to determine the mechanical properties of the nanotubular oxide layer covered with hydroxyapatite coating. The Ti–13Zr–13Nb alloy was oxidised in 1M phosphoric acid with an addition of 0?5% HF for HF solution at 20 V voltage. The electrochemically assisted deposition of hydroxyapatite was performed at cyclic polarisation in NH4H2PO4 and CaCl2 solution at 80uC. The mechanical properties were determined...
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Reliable low-cost surrogate modeling and design optimisation of antennas using implicit space mapping with substrate segmentation
PublikacjaAbstract: In this work, a reliable methodology for fast simulation-driven design optimisation of antenna structures is proposed. The authors’ approach exploits implicit space mapping (ISM) technology. To adopt it for handling antenna structures, they introduce substrate segmentation with separate dielectric permittivity value assigned for each segment as ISM preassigned parameters. At the same time, the coarse model for space mapping...
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A structure and simulation-driven design of compact CPW-fed UWB antenna
PublikacjaIn this letter, a structure of a miniaturized ultra-wideband CPW-fed antenna and its design proce-dure are presented. The antenna is a modified version of the design previously proposed in the literature, with additional degrees of freedom introduced in order to improve the structure flexibility. The small size is achieved by executing a rigorous optimization procedure that consists of two stages: (i) smart random search carried...
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Running performance of an aerodynamic journal bearing with squeeze film effect
PublikacjaResults of theoretical and experimental studies concerning the performance of an aerodynamic journal bearing of which running is assisted by squeeze film ultrasonic levitation (SFUL) are presented in this paper. The SFUL mechanism not only can separate journal from the bearing at the start and stop phases of operation but also can significantly contribute to the dynamic stability of the bearing when it runs at speed. Computer calculations...
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Novel two-step synthesis method of thin film heterojunction of BiOBr/Bi2WO6 with improved visible-light-driven photocatalytic activity
PublikacjaA novel two-step ionic liquid assisted procedure was applied for a controllable synthesis of BiOBr/Bi2WO6 heterojunction thin films. The preparation route involved an anodic oxidation of tungsten foil and hydrothermal transformation of as-anodized oxide in the presence of bismuth precursor and ionic liquid, N-butylpyridinium bromide [BPy][Br]. The BiOBr plates with irregular shapes adhered to the surface of flower-like Bi2WO6 and...
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Role of research and development in internationalization of high-tech firms: Empirical results from Poland
PublikacjaThe article focuses on the significance of research and development (R&D) in driving the internationalization of Polish high-tech firms. R&D is essential for businesses to remain competitive and adapt their products to the specific requirements of different markets. The study aims to investigate the relationship between R&D and the internationalization process of high-tech firms based in Poland, with a focus on the innovation context....
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Silicon Oxycarbide-Graphite Electrodes for High-Power Energy Storage Devices
PublikacjaHerein we present a study on polymer-derived silicon oxycarbide (SiOC)/graphite composites for a potential application as an electrode in high power energy storage devices, such as Lithium-Ion Capacitor (LIC). The composites were processed using high power ultrasound-assisted sol-gel synthesis followed by pyrolysis. The intensive sonication enhances gelation and drying process, improving the homogenous distribution of the graphitic...
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An interactive system for remote modeling and design validation of hybrid photovoltaic systems
PublikacjaAbstract: A multi-functional demonstrator of the interactive system is presented. The demostrator enables modeling, monitoring and design validation of hybrid photovoltaic systems assisted by fuel cells and thermoelectric generators, as well as experimentation and scientific research. A block diagram of the system is presented and the selection of its components is discussed. Availability of the system via Ethernet or GSM...
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Multi-task Video Enhancement for Dental Interventions
PublikacjaA microcamera firmly attached to a dental handpiece allows dentists to continuously monitor the progress of conservative dental procedures. Video enhancement in video-assisted dental interventions alleviates low-light, noise, blur, and camera handshakes that collectively degrade visual comfort. To this end, we introduce a novel deep network for multi-task video enhancement that enables macro-visualization of dental scenes. In particular,...
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Efficient Extraction of Fermentation Inhibitors by Means of Green Hydrophobic Deep Eutectic Solvents
PublikacjaThe methods for hydrogen yield efficiency improvements, the gaseous stream purification in gaseous biofuels generation, and the biomass pretreatment are considered as the main trends in research devoted to gaseous biofuel production. The environmental aspect related to the liquid stream purification arises. Moreover, the management of post-fermentation broth with the application of various biorefining techniques gains importance....
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublikacjaWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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MODELOWANIE TURBINY WIATROWEJ Z DWOMA PRZECIWBIEŻNIE OBRACAJĄCYMI SIĘ WIRNIKAMI
PublikacjaW artykule przedstawiono sposoby modelowania dwuwirnikowej turbiny wiatrowej z wykorzystaniem technik Obliczeniowej Mechaniki Płynów. Omówiono uproszczone metody modelowania Actuator Disc i Actuator Line Method oraz aspekty związane z dokładnym odwzorowaniem turbiny na siatce obliczeniowej. Zaprezentowano przykładowe wyniki obliczeń turbiny dwuwirnikowej złożonej z wirników NREL o mocy nominalnej 5 MW każdy. Do wykonania badań...
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TMSCL as a rate accelerating additive in acylations of amines with 5-(α- amino-α'-hydroxy)methylene meldrum's acids
PublikacjaAspects are presented of the acylation of amines, alcohols and thiols with 5-(α-amino- α'-hydroxy)methylene Meldrum's acids. We placed special emphasis on the acylation reaction of secondary amines with 5-(α-amino- α'-hydroxy)methylene Meldrum's acids, which, due to their basicity, caused problems concerning salt formation with a Meldrum acid derivative. We found that secondary amines, which react at the slowest rate and with a...
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Determination of volatile organic compounds using solventless sample preparation techniques and gas chromatography
PublikacjaIn this paper the latest advances in the determination of volatile organic compounds using solvent-free extraction techniques in the sample preparation step are presented. A paper is focus mainly on one of the most popular sample preparation technique: solid-phase microextraction technique (SPME) combined with different detection systems and its applications to sampling of VOCs from the samples with different matrices. This paper...
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Chromogenic amides of pyridine-2,6-dicarboxylic acid as anion receptors
PublikacjaThe synthesis of simple, chromogenic pyridine-2,6-dicarboxylic acid amides, derivates of isomeric nitroanilines and aminonitrophenols, and their ion binding properties are described. The ligands' response to ionic species was examined by naked eye and was studied with the use of UV-Vis spectroscopy in DMSO and its mixture with water. The effect of the localisation and the type of the substituents in aromatic rings were discussed....
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Tmscl as a rate accelerating additive in acylations of amines with 5-(α-amino- α'-hydroxy)methylene meldrum's acids
PublikacjaAspects are presented of the acylation of amines, alcohols and thiols with 5-(α-amino- α'-hydroxy)methylene Meldrum's acids. We placed special emphasis on the acylation reaction of secondary amines with 5-(α-amino- α'-hydroxy)methylene Meldrum's acids, which, due to their basicity, caused problems concerning salt formation with a Meldrum acid derivative. We found that secondary amines, which react at the slowest rate and with a...
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Surfactants application in sample preparation techniques: Insights, trends, and perspectives
PublikacjaSince the implementation of Green Chemistry into analytical practice, significant efforts have been made to improve the sustainability of chemical analysis. These include reducing the use of hazardous chemicals and solvents, minimizing waste, and improving energy efficiency. Surfactants can be applied in chemical analysis as an environmentally friendly alternative to conventional solvents and chemicals. The use of surfactants can...
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<i>N,N,N</i>-Trimethyl-N-(methyl 5-deoxy-2,3-<i>O</i>-isopropylidene-β-D-ribofuranosid-5- yl)ammonium 4-methylbenzenesulfonate sesquihydrate.
PublikacjaThe structure of the title compound, [C12H24NO4][C7H7O3S]·1.5H2O, contains alternating layers parallel to (001) of hydrophobic and polar character, stabilized by C-H...O hydrogen bonding. The furan ring adopts an envelope conformation with the C(OMe) atom as the flap, and the dioxolane ring is twisted about one of the O-C(methine) bonds. A comparison to related compounds is presented. The tosylate-O atoms were disordered over two...
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Metrics for green analytical chemistry
PublikacjaGreen analytical chemistry, although not being a new concept, does not have a greenness metrics system. Green chemistry metrics are not suitable for analytical procedure assessment because they often refer to the mass of the product. Some efforts have been made to develop suitable metrics for analytical chemistry. Some are simple to use but do not cover all aspects of analytical methods’ environmental impact. Others are more comprehensive...
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Determination of thiocyanate as a biomarker of tobacco smoke constituents in selected biological materials of human origin
Publikacjan order to protect human health, it is necessary to biomonitor toxic substances originating from tobacco smoke in biological materials sampled from persons with different exposures to tobacco smoke constituents. Thiocyanate anion is a biomarker of exposure to tobacco smoke components which is characterized by a relatively long half‐life in the human body, i.e. 6 days. In this work, we present the results of thiocyanate determinations...
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Novel amides of mycophenolic acid and some heterocyclic derivatives as immunosuppressive agents
PublikacjaThe group of new amide derivatives of mycophenolic acid (MPA) and selected heterocyclic amines was synthesised as potential immunosuppressive agents functioning as inosine-5'-monophosphate dehydrogenase (IMPDH) uncompetitive inhibitors. The synthesis employed uronium-type activating system (TBTU/HOBt/DIPEA) while or phosphonic acid anhydride method (T3P/Py) facilitating amides to be obtained in moderate to excellent yields without...
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Synthesis of Phosphonated Carbon Nanotubes: New Insight into Carbon Nanotubes Functionalization
PublikacjaCarbon nanotubes were successfully functionalized for the first time in a free radical phosphonylation reaction. Three synthetic protocols were proposed. Carbon nanotubes and diethylphosphite reacted in the presence of known radical initiator, such as azobisisobutyronitrile, single electron oxidant—Mn(OAc)3, or under UV radiation. The functionalized material was fully characterized by means of spectroscopic methods, together with...