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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublikacjaIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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In Situ Random Microseeding and Streak Seeding Used for Growth of Crystals of Cold-Adapted beta-D-Galactosidases: Crystal Structure of betaDG from Arthrobacter sp. 32cB
PublikacjaThere is an increasing demand for cold-adapted enzymes in a wide range of industrial branches. Nevertheless, structural information about them is still scarce. The knowledge of crystal structures is important to understand their mode of action and to design genetically engineered enzymes with enhanced activity. The most difficult task and the limiting step in structural studies of cold-adapted enzymes is their crystallization,...
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Geometry Parametric Model Order Reduction with Randomly Generated Projection Bases
PublikacjaIn this work, a reduced-order model for geometry parameters and fast frequency sweep is proposed. The Finite Element Method is used to solve time-harmonic Maxwell’s equations. Taking into account the electromagnetic field does not arbitrarily vary as a function of frequency and geometry parameters, a low dimension system manifold is identified. Thus, the original Finite Element problem can be approximated by a model of reduced...
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Nanosecond pulsed electric fields (nsPEFs) impact and enhanced Photofrin II® delivery in photodynamic reaction in cancer and normal cells
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Transmembrane Transport and Anticancer Activity of Strontium Ranelate Delivered with Nanosecond Pulsed Electric Fields (nsPEFs) into Human Cells in Vitro
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Optimal and suboptimal algorithms for identification of time-varying systems with randomly drifting parameters
PublikacjaNoncausal estimation algorithms, which involve smoothing, can be used for off-line identification of nonstationary systems. Since smoothingis based on both past and future data, it offers increased accuracy compared to causal (tracking) estimation schemes, incorporating past data only. It is shown that efficient smoothing variants of the popular exponentially weighted least squares and Kalman filter-based parameter trackers can...
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Wave energy attenuation in fields of colliding ice floes – Part 2: A laboratory case study
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Nonlocal Vibration of Carbon/Boron-Nitride Nano-hetero-structure in Thermal and Magnetic Fields by means of Nonlinear Finite Element Method
PublikacjaHybrid nanotubes composed of carbon and boron-nitride nanotubes have manifested as innovative building blocks to exploit the exceptional features of both structures simultaneously. On the other hand, by mixing with other types of materials, the fabrication of relatively large nanotubes would be feasible in the case of macroscale applications. In the current article, a nonlinear finite element formulation is employed to deal with...
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Determination of robenidine in animal feeds by liquid chromatography coupled with diode-array detection and mass spectrometry after accelerated solvent extraction
PublikacjaRobenidyna (chlorowodorek 1,3-bis[(4-chlorobenzylideno)amino]guanidyny) jest stosowana w celu zapobiegania i leczenia kokcydiozy - pasożytniczej choroby układu pokarmowego wielu zwierząt hodowlanych (kozy, owce, króliki, drób) wywoływanej przez pierwotniaki należące do rzędu Eimeria tenella, E. Necatrix, E. Acervulina, E. Maxima, E. Brunetti, and E. Mivati. Robenidyna wykazuje stosunkowo wysoką skuteczność terapeutyczną, przy niewielkiej...
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Ensemble fits of restrained peptides’ conformational equilibria to NMR data. Dependence on force fields: AMBER/8 ff03 versus ECEPP/3
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Group-9 Transition-Metal Suboxides Adopting the Filled-Ti2Ni Structure: A Class of Superconductors Exhibiting Exceptionally High Upper Critical Fields
PublikacjaTi2Ni and the related η-carbide structure are known to exhibit various intriguing physical properties. The Ti2Ni structure with the cubic space group Fd3̅m is surprisingly complex, consisting of a unit cell with 96 metal atoms. The related η-carbide compounds correspond to a filled version of the Ti2Ni structure. Here, we report on the structure and superconductivity in the η-carbide-type suboxides Ti4M2O with M = Co, Rh, and Ir....
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Characterization of In Vitro and In Vivo Metabolism of Antazoline Using Liquid Chromatography-Tandem Mass Spectrometry
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Liquid chromatography tandem mass spectrometry study of urinary nucleosides as potential cancer markers
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Troubleshooting of the determination of bisphenol A at ultra-trace levels by liquid chromatography and tandem mass spectrometry
PublikacjaDetermination of trace amounts of bisphenol A (BPA) may cause problems mainly related to the presence of BPA in solvents (even in LC-MS grade), laboratory vessels, and plastic equipment used for sample preparation. Variable and sometimes significant amounts of BPA present in the background cause problems in obtaining good repeatability of measurements at the ultra-trace levels. Such observations (i.e., poor repeatability of results)...
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Determination of hormones in water samples using liquid chromatography coupled with tandem mass spectrometry
PublikacjaOver the past few years, many synthetic (ethinylestradiol) and natural (estradiol,estriol, estrone) compounds present in the environment have been affecting the hormonalbalance of humans and animals. Steroid hormones are very often used for medical purposesand have high estrogenic activity what makes them endocrine disrupters. Most hormonalcompounds are released into the water as a result of their incomplete removal in wastewatertreatment...
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The use of a two-phase Monte Carlo material model to reflect the dispersion of asphalt concrete fracture parameters
PublikacjaThe work covers comprehensive laboratory tests of semi-circular bending (SCB) of asphalt concrete samples. The results of two test series, including four and 32 SCB specimens, indicate a substantial scatter of force–deflection (F-d) histories. The numerical analysis is aimed to reflect the maximum breaking load and fracture energy of the samples, pointing out their random character. The original simulation-based fictitious Monte...
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Wave energy attenuation in fields of colliding ice floes. Part A: Discrete-element modelling of dissipation due to ice–water drag
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Extension of the force-matching method to coarse-grained models with axially symmetric sites to produce transferable force fields: Application to the UNRES model of proteins
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Wide-field magnetometry using nitrogen-vacancy color centers with randomly oriented micro-diamonds
PublikacjaMagnetometry with nitrogen-vacancy (NV) color centers in diamond has gained significant interest among researchers in recent years. Absolute knowledge of the three-dimensional orientation of the magnetic field is necessary for many applications. Conventional magnetometry measurements are usually performed with NV ensembles in a bulk diamond with a thin NV layer or a scanning probe in the form of a diamond tip, which requires a...
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Application of gas chromatography–tandem mass spectrometry for the determination of amphetamine-type stimulants in blood and urine
PublikacjaAmphetamine, methamphetamine, phentermine, 3,4-methylenedioxyamphetamine (MDA), 3,4-methylenedioxymethamphetamine (MDMA), and 3,4-methylenedioxy-N-ethylamphetamine (MDEA) are the most popular amphetamine-type stimulants. The use of these substances is a serious societal problem worldwide. In this study, a method based on gas chromatography-tandem mass spectrometry (GC-MS/MS) with simple and rapid liquid-liquid extraction (LLE)...
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Determination of isoprostanes in exhaled breath condensate samples by liquid chromatography coupled with tandem mass spectrometry
PublikacjaOxidative stress (OS) is a state of imbalance between continuously generating reactive oxygen species (ROS) during normal cell metabolism and mechanism of detoxifying oxygen radicals through a network of antioxidative enzymes. Isoprostanes are prostaglandin -like substances that are produced in vivo primarily by free radical-induced peroxidation of arachidonic acid. The measurement of isoprostanes in biological fluids and/or tissue...
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Chatter Vibration Surveillance by the Optimal-linear Control of Spindle Speed and Randomly Varying Spindle Speed
PublikacjaW artykule opisano dynamikę procesu skrawania smukłym frezem kulistym. Jako metodę nadzorowania drgań chatter zastosowano zmienną prędkość obrotową wrzeciona. Jest ona dobierna z wykorzystaniem energetycznego wskaźnika jakości co prowadzi do optymalno-liniowego sterowania prędkością obrotową. Dodatkowo zastosowano nadzorowanie drgań chatter poprzez losowo zmienną prędkość obrotową.
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Optimum Choice of Randomly Oriented Carbon Nanotube Networks for UV-Assisted Gas Sensing Applications
PublikacjaWe investigated the noise and photoresponse characteristics of various optical transparencies of nanotube networks to identify an optimal randomly oriented network of carbon nanotube (CNT)-based devices for UV-assisted gas sensing applications. Our investigation reveals that all of the studied devices demonstrate negative photoconductivity upon exposure to UV light. Our studies confirm the effect of UV irradiation on the electrical...
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Effects of independent magnetic fields in the very low frequency range elf generated by selected elements of an electric traction unit on the ambient environment and electronic systems
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Advanced numerical modelling for predicting residual compressive strength of corroded stiffened plates
PublikacjaAn advanced methodology for predicting the residual compressive strength of corroded stiffened plates is developed here using the non-linear finite element method. The non-uniform loss of a plate thickness is accounted for on a macro-scale. In contrast, mechanical properties are changed using the constitutive model to reflect the corrosion degradation impact on a micro-scale. Three different stiffened plate thicknesses are considered,...
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IEEE RNDM 2010 Workshop, Moscow, Russia
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Sensitive determination of isoprostanes in exhaled breath condensate samples with use of liquid chromatography–tandem mass spectrometry
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Sensitive determination of isoprostanes in exhaled breath condensate samples with use of liquid chromatography-tandem mass spectrometry
PublikacjaOxidative stress is the hallmark of various inflammatory lung diseases. Increased concentrations of reactive oxygen species in the lungs are reflected by elevated concentrations of oxidative stress markers in the breath, airways, lung tissue and blood. The aim of this work was to develop a method for the fast measurement of F2 isoprostanes in exhaled breath condensate (EBC) samples using equipment which is nowadays available and...
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Evaluation of flavour profiles in e-cigarette refill solutions using gas chromatography–tandem mass spectrometry
PublikacjaMany flavour compounds that are present in e-liquids for e-cigarettes are responsible for specific tastes and smoking sensations for users. Data concerning content and specific types of flavours is often limited and unknown to users. The aim of the research was to define and compare flavour profiles of e-liquids with the same group taste from different manufacturers. Gas chromatography coupled with tandem mass spectrometry (GC–MS/MS)...
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Development of gas chromatography - tandem mass spectrometry procedure for development of pesticide residues in honey and honeybee samples
PublikacjaA new analytical procedure of determination of multiresidue of pesticides based on application of the modified QuEChERS approach at the step of sample preparation and technique GC-MS/MS has been developed and applied for studies the real honey and honeybee samples. Samples were collected from northern Poland (Pomerania). The proposed procedure enables for the determination of 34 and 30 pesticides residues respectively on honey...
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The Effect of Millisecond Pulsed Electric Fields (msPEF) on Intracellular Drug Transport with Negatively Charged Large Nanocarriers Made of Solid Lipid Nanoparticles (SLN): In Vitro Study
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The content of biogenic amines in Rondo and Zweigelt wines and correlations between selected wine parameters
PublikacjaThe purpose of this study was to evaluate the content of biogenic amines (BAs) in wines using dispersive liquid–liquid microextraction–gas chromatography–mass spectrometry (DLLME-GC–MS). An additional objective was to assess the correlations between selected parameters characterizing the samples such as the content of BAs, sugars, and organic acids, pH, and total acidity. Wines produced from the same grape variety in which alcoholic...
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AP-MOVPE Technology and Characterization of InGaAsN p-i-n Subcell for InGaAsN/GaAs Tandem Solar Cell
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Analytical techniques for trace organic compounds - IV: Tandem mass spectrometry for organic trace analysis (Technical Report)
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Analysis of multi-class pharmaceuticals in fish tissues by ultra-high-performance liquid chromatography tandem mass spectrometry
PublikacjaA new sensitive method based on pressurized liquid extraction (PLE) and purification by gel permeation chromatography (GPC) prior to ultra-high-performance liquid chromatography coupled to tandem mass spectrometry (UHPLC–MS/MS) was developed for the determination in fish homogenate, liver and muscle of twenty pharmaceuticals compounds and metabolites from seven commonly used therapeutic families. An extensive matrix effect evaluation...
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Development of a liquid chromatography–tandem mass spectrometryprocedure for determination of endocrine disrupting compounds infish from Mediterranean rivers
PublikacjaA new, sensitive and rapid method based on QuEChERS (Quick, Easy, Cheap, Effective, Rugged and Safe)approach followed by ultra high performance liquid chromatography coupled with tandem mass spec-trometry (UHPLC–MS/MS) was developed for the determination of nineteen endocrine disruptors (EDCs)and related compounds belonging to different classes in various fish species. Matrix effect on the analyti-cal performance was evaluated,...
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Wave energy attenuation in fields of colliding ice floes – Part 1: Discrete-element modelling of dissipation due to ice–water drag
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P92 steel and inconel 617 alloy welds joint produced using ERNiCr-3 filler with GTAW process: Solidification mechanism, microstructure, mechanical properties and residual stresses
PublikacjaThe objective of the current study was to analyse the microstructure, mechanical characteristics, and residual stresses of a dissimilar welded joint (DWJ) made of P92 steel and the Inconel alloy 617 (IN617) using the gas tungsten arc welding (GTAW) method. The ERNiCr-3 filler was selected to produce the conventional V groove (VG) and narrow V groove (NVG) butt joint. The filler deficient zones in the weldments, such as the filler...
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An evaluation of sucrose as a possible contaminant in e-liquids for electronic cigarettes by hydrophilic interaction liquid chromatography–tandem mass spectrometry
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The Mechanism of a Retro-Diels–Alder Fragmentation of Luteolin: Theoretical Studies Supported by Electrospray Ionization Tandem Mass Spectrometry Results
PublikacjaThe mechanisms of retro-Diels–Alder fragmentation of luteolin are studied theoretically using the Density Functional Theory method (B3LYP hybrid functional) together with the 6-311++G(d,p) basis set and supported by electrospray ionization tandem mass spectrometry (ESI-MS) results. The reaction paths leading to the formation of 1,3A and 1,3B fragment ions observed as the main spectral features in the ESI-MS spectrum are described...
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An evaluation of sucrose as a possible contaminant in e-liquids for electronic cigarettes by hydrophilic interaction liquid chromatography–tandem mass spectrometry
PublikacjaThe influence of sucrose combustion products on smoking and nicotine addiction is still controversial because the presence of the sucrose may be treated as a source of aldehydes and organic acids. In e-liquids used as refills for electronic cigarettes, which are made primarily of poly(propylene glycol), glycerine and ethanol, sucrose may be present at trace levels, and its impact on mainstream smoke formation, and hence on human...
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Determination of Pesticide Residues in Honeybees using Modified QUEChERS Sample Work-Up and Liquid Chromatography-Tandem Mass Spectrometry
PublikacjaIncreasing emissions of chemical compounds to the environment, especially of pesticides, is one of factors that may explain present honeybee colony losses. In this work, an analytical method employing liquid chromatography-tandem mass spectrometry (LC-MS/MS) was optimized for the simultaneous screening of 19 pesticides which have not been yet determined in honeybee samples from northern Poland (Pomerania). The sample preparation,...
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The use of Response Surface Methodology for reliability estimation of composite engineering structures
PublikacjaStability loss is one of the key issues in the analysis of shells made of composite materials. This paper aims at finding the variation of the critical or limit value of the load resulting from geometric imperfections. An axially compressed 16-layer cylindrical panel model is considered. The imperfections of the panel are simulated as random fields. The parameters of these fields are used as the basic variables of the reliability...
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Quantification of DNA Modifications Using Two-Dimensional Ultraperformance Liquid Chromatography Tandem Mass Spectrometry (2D-UPLC-MS/MS)
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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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Discrepancies in determination of biogenic amines in beer samples by reversed phase and hydrophilic interaction liquid chromatography coupled with tandem mass spectrometry
PublikacjaBiogenic amines (BAs) are nitrogenous organic bases occurring mainly in fermented food and beverages as a result of free amino acids bacterial decarboxylation. The reversed phase liquid chromatography (RPLC) and hydrophilic interaction liquid chromatography (HILIC) based methods were compared in terms of usefulness for determination of BAs in beer samples. Analysis of BAs with the use of RPLC method were carried out after their...
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Analysis of chiral pharmaceutical residues in influent and effluent samples at racemic and enantiomeric level using liquid chromatography-tandem mass spectrometry
PublikacjaIn this work, two different chromatographic methods for seasonal monitoring of pharmaceutical residue in wastewater samples were developed. In the case of enantiomeric separation of selected compounds, LC-MS technique combining with vancomycin based chiral stationary phase was used. The performance of chiral analysis enabled to monitor the pharmaceutical contamination at the enantiomeric level. The d-SPE procedure was developed...
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Featuring Semitransparent p–i–n Perovskite Solar Cells for High-Efficiency Four-Terminal/Silicon Tandem Solar Cells
PublikacjaTwo issues need to be resolved when fabricating p–i–n semitransparent perovskite solar cells (ST-PVSCs) for four-terminal (4 T) perovskite/silicon tandem solar cells: 1) damage to the underlying absorber (MAPbI3), electron transporting layer ([6,6]-phenyl-C61-butyric acid methyl ester, PCBM), and work function (WF) modifier (polyethylenimine, PEI), resulting from the harsh sputtering conditions for the transparent electrodes (TEs)...
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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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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...