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Wyniki wyszukiwania dla: deep eutectic solvent
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublikacjaWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Microporous N-Doped Carbon Obtained from Salt Melt Pyrolysis of Chitosan toward Supercapacitor and Oxygen Reduction Catalysts
PublikacjaThe direct carbonization of low-cost and abundant chitosan biopolymer in the presencesalt eutectics leads to highly microporous, N-doped nanostructures. The microporous structureeasily manufactured using eutectic mixture (ZnCl2 -KCl) and chitosan. Potassium ions here can act as an intercalating agent, leading to the formation of lamellar carbon sheets, whereas zinc chloride generates significant porosity. Here, we present an efficient...
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Book Review
PublikacjaActing over the last three decades as an Editor and Associate Editor for a number of international journals in the general area of cybernetics and AI, as well as a Chair and Co-Chair of numerous conferences in this field, I have had the exciting opportunity to closely witness and to be actively engaged in the stimulating research area of machine learning and its important augmentation with deep learning techniques and technologies. From...
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New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide
PublikacjaNew protocol for screening efficient and environmentally friendly solvents was proposed and experimentally verified. The guidance for solvent selection comes from computed solubility via COSMO-RS approach. Furthermore, solute-solvent affinities computed using advanced quantum chemistry level were used as a rationale for observed solvents ranking. The screening protocol pointed out that 4-formylomorpholine (4FM) is an attractive...
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KCN Kompleks podwodny do obsługi nurkowań rekreacyjnych
ProjektyProjekt realizowany w Wydział Oceanotechniki i Okrętownictwa z dnia 2013-07-25
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Joanna Rymaszewska prof. dr hab. n. med.
OsobyCV Joanna Rymaszewska Wroclaw University of Science and Technology, Wroclaw, Poland +48 601 98 26 24, joanna.rymaszewska@pwr.edu.pl orcid.org/0000-0001-8985-3592 2023 → Professor of Wroclaw University of Science and Technology (WUST), Poland 2011 → 2023 Professor of Wroclaw Medical University (WMU), PL 2016 → 2022 Head of the Department of Psychiatry, Wroclaw Medical University 2016 → 2022 Head of the Clinic of Psychiatry,...
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Self-assembled concentric stripes of diamond particles by a pinning-depinning mechanism
PublikacjaWe describe the novel mechanism of spontaneous formation of the concentric stripe patterns of microdiamonds via gradual solvent evaporation from a suspension confined in a teardrop well. The self-organized patterns exhibit a series of arcs with regular spacings varying between hundreds of micrometers and millimeters. They result from an interplay between the directional forced circulation of the solvent and a stick-slip movement...
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Thermodynamics and Intermolecular Interactions of Nicotinamide in Neat and Binary Solutions: Experimental Measurements and COSMO-RS Concentration Dependent Reactions Investigations
PublikacjaIn this study, the temperature-dependent solubility of nicotinamide (niacin) was measured in six neat solvents and five aqueous-organic binary mixtures (methanol, 1,4-dioxane, acetonitrile, DMSO and DMF). It was discovered that the selected set of organic solvents offer all sorts of solvent effects, including co-solvent, synergistic, and anti-solvent features, enabling flexible tuning of niacin solubility. In addition, differential...
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Opracowanie technologii spawania naprawczego szyn poddźwigowych A120 oraz badania nieniszczące jakości szyn w DCT w Porcie Północnym
PublikacjaEkspertyza dotyczy realizacji zlecenia związanego z naprawą spoin szyn poddźwigowych na terenie terminalu kontenerowego - Deep Water Terminal (DCT) w Porcie Północnym w Gdańsku. W ramach opracowania: 1. Wykonano badania ultradźwiękowe (UT) i magnetyczno-proszkowe (MT) spoin czołowych szyn poddźwigowych typu A120, według schematu dostarczonego przez firmę SKANSKA S.A. 2. Wykonano analizę wyników badań...
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Iron(III)-selective materials based on a catechol-bearing amide for optical sensing
PublikacjaThe synthesis and ion-binding properties of a new amide L derived from 3,4-dihydroxybenzoic acid are described. Due to the presence of a catechol unit, the compound interacts selectively with iron(III) in organic solvent (dimethyl sulfoxide, DMSO) to produce a color change from pale yellow to green. The incorporation of the ligand L into polymeric matrices or its encapsulation into surfactant-based spheres enables analyte detection...
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Determination of parent and methylated polycyclic aromatic hydrocarbons in water samples by dispersive liquid–liquid microextraction–two dimensional gas chromatography–time-of-flight mass spectrometry
PublikacjaPolycyclic aromatic hydrocarbons (PAHs) are contaminants frequently found in environmental waters. Owing to their toxic effects, it is important to develop analytical methodologies that allow their fast and reliable determination. Dispersive liquid–liquid microextraction (DLLME) allows a quick extraction of analytes with little organic solvent consumption. The best results regarding sample preparation are obtained when 40 mL of...
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The significance of the properties of water for the working cycle of the kinesin molecular motor
PublikacjaExplicit solvent molecular dynamics simulations were performed in this study to investigate and discuss several aspects of the influence of the properties of water on the working cycle of a molecular motor from the kinesin superfamily. The main objects of attention were: the binding of the neck linker and the association of the kinesin and the tubulin. The docking of the neck linker is considered a crucial event during the working...
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Badania krytycznych technologii dla podwodnego robota mobilnego dużej mocy z wielosensorowym zestawem rozpoznawczym
ProjektyProjekt realizowany w Wydział Oceanotechniki i Okrętownictwa zgodnie z porozumieniem PBS1/B9/12/2012 z dnia 2012-12-18
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Agnieszka Mikołajczyk-Bareła dr inż.
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Optymalizacja zasobów chmury obliczeniowej z wykorzystaniem inteligentnych agentów w zdalnym nauczaniu
PublikacjaRozprawa dotyczy optymalizacji zasobów chmury obliczeniowej, w której zastosowano inteligentne agenty w zdalnym nauczaniu. Zagadnienie jest istotne w edukacji, gdzie wykorzystuje się nowoczesne technologie, takie jak Internet Rzeczy, rozszerzoną i wirtualną rzeczywistość oraz deep learning w środowisku chmury obliczeniowej. Zagadnienie jest istotne również w sytuacji, gdy pandemia wymusza stosowanie zdalnego nauczania na dużą skalę...
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Assessing the attractiveness of human face based on machine learning
PublikacjaThe attractiveness of the face plays an important role in everyday life, especially in the modern world where social media and the Internet surround us. In this study, an attempt to assess the attractiveness of a face by machine learning is shown. Attractiveness is determined by three deep models whose sum of predictions is the final score. Two annotated datasets available in the literature are employed for training and testing...
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Nietypowa podziemna konstrukcja oporowa w technologii DSM jako zabezpieczenie głębokiej wymiany gruntu
PublikacjaW artykule przedstawiono nietypowe rozwiązanie podparcia i zabezpieczenia głębokiej wymiany gruntu z zastosowaniem przestrzennej konstrukcji oporowej w technologii DSM, ze względu na ograniczenie miejsca oraz zapewnienie stateczności nasypu drogowego. Opisano również realizację rozwiązania oraz prowadzony monitoring geotechniczny.
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Nietypowa podziemna konstrukcja oporowa w technologii DSM jako zabezpieczenie głębokiej wymiany gruntu
PublikacjaW artykule przedstawiono nietypowe rozwiązanie podparcia i zabezpieczenia głębokiej wymiany gruntu z zastosowaniem przestrzennej konstrukcji oporowej w technologii DSM, ze względu na ograniczenie miejsca oraz zapewnienie stateczności nasypu drogowego. Opisano również realizację rozwiązania oraz prowadzony monitoring geotechniczny.
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SegSperm - a dataset of sperm images for blurry and small object segmentation
Dane BadawczeMany deep learning applications require figure-ground segmentation. The performance of segmentation models varies across modalities and acquisition settings.
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AFM imaging of surface of modern soldering alloy
Dane BadawczeFollowing the announcement in 2006 of European Union directives aimed at limiting the use of lead in electronic products, there was an urgent need to use lead-free solders in the electronics industry. Due to production requirements, it is necessary to use solders with different melting points. To replace the low-melting eutectic Sn 37 wt. Pb, the most...
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Measurements of the chemical composition of LTO:Cu powders
Dane BadawczeLithium titanate doped by copper was measured by X-ray photoemission spectroscopy (XPS). For sol-gel synthesis lithium acetate dehydrate and titanium (IV) butoxide 97% and copper (II) nitrate from Alfa Aesar were used as a reagents. Cu precursor was added in the proper weight to get an x index equal 0, 0.1 and 0.2. In the first step lithium acetate...
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Studies on the solid-liquid equilibria and intermolecular interactions Urea binary mixtures with Sulfanilamide and Sulfacetamide
PublikacjaThe binary phase diagrams of Sulfanilamide-Urea (SN-U) and Sulfacetamide-Urea (SC-U) were measured using differential scanning calorimetry technique (DSC). Both examined mixtures were found to form simple binary eutectics. The limited miscibility in the solid state observed by DSC, proving inability of co-crystallization in new multi-molecular form, was also confirmed using PXRD and FTIR-ATR measurements of solid dispersions...
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Rapid method for the determination of organochlorine pesticides and PCBs in fish muscle samples by microwave-assisted extraction and analysis of extracts by GC-ECD
PublikacjaA procedure for the multiresidue determination of organochlorine pesticides and polychlorinated biphenyls in fish muscle samples has been developed. The method is based on the microwave-assisted extraction (MAE) of food samples from an acetonitrile-water (95 + 5, v/v) mixture followed by SPE cleanup of the extracts and analysis by GC with an electron capture detector. MAE operational parameters, such as the extraction solvent,...
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Chemical structures, rheological and physical properties of biopolyols prepared via solvothermal liquefaction of Enteromorpha and Zostera marina biomass
PublikacjaIn this work, liquefied biomass from the Baltic Sea was used for the preparation of rigid polyurethane (PUR) foams. The biomass contained 10 wt% of Enteromorpha macroalgae and 90 wt% of Zostera marina seagrass characterized by a high content of cellulose. The influence of time, temperature and the type of solvent on the efficiency of the liquefaction process and properties of biopolyols was determined. Obtained materials were analyzed...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Jacek Rumiński prof. dr hab. inż.
OsobyWykształcenie i kariera zawodowa 2022 2016 2002 1995 1991-1995 Tytuł profesora Habilitacja Doktor nauk technicznych Magister inżynier Prezydent RP, dziedzina nauk inżynieryjno-technicznych, dyscyplina: inzyniera biomedyczna Politechnika Gdańska, Biocybernetyka i inżyniera biomedyczna, tematyka: „Metody wyodrębniania sygnałów i parametrów z różnomodalnych sekwencji obrazów dla potrzeb diagnostyki i wspomagania...
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Environmental risk- based ranking of solvents by the combination of multimedia model and multi-criteria decision analysis
PublikacjaA novel procedure for assessing the environmental risk related to solvents emissions has been developed. The assessment of risk is based on hazard and exposure detailed investigations. The potential exposure related to different environmental phases is calculated with basic multimedia model, that gives the percentage distribution of solvent in environmental compartments as a result. Specific hazards– toxicological, environmental...
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A procedure for the determination of dichloromethane and tetrachloroethene in water using pervaporation and gas chromatography
PublikacjaIn the present study, pervaporation was applied to the determination of tetrachloroethene (PCE) and dichloromethane (DCM) in liquid samples. PCE is the most commonly used solvent in dry-cleaning processes. PCE belongs to group 2A of carcinogens (probably carcinogenic to humans) according to the classification of the International Agency for Research on Cancer (IARC). DCM is also widely used as an industrial solvent for the purification...
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Tagged images with bees
Dane BadawczeImages taken from bee hive with tagged bees. The images are prepared for training yolo5 deep neural network (supplied with the data).
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Analysis-by-synthesis paradigm evolved into a new concept
PublikacjaThis work aims at showing how the well-known analysis-by-synthesis paradigm has recently been evolved into a new concept. However, in contrast to the original idea stating that the created sound should not fail to pass the foolproof synthesis test, the recent development is a consequence of the need to create new data. Deep learning models are greedy algorithms requiring a vast amount of data that, in addition, should be correctly...
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Sol-gel derived lithium titanate powders measured by XPS method
Dane BadawczeFor sol-gel synthesis lithium acetate dehydrate from Alfa Aesar GmbH &Co and titanium (IV) butoxide 97% from Aldrich were used as reagents. Copper (II) nitrate from Alfa Aesar was used as a source of Cu dopant. It was added in the proper weight to get an x index equal 0, 0.1 and 0.2. In the first step lithium acetate and copper nitrate were dissolved...
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Nowoczesne technologie uszczelniania wałów przeciwpowodziowych.
PublikacjaOpisano zastosowanie wąskoszczelinowych przesłon przeciwfiltracyjnych wykonywanych w technologii WIPS wibracyjnie iniektowana przesłona szczelinowa oraz DSM ( ang. deep soil mixing - mieszanie wgłębne gruntu). Przedstawiono przykłady zastosowania w Polsce.
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Unusual Influence of Fluorinated Anions on the Stretching Vibrations of Liquid Water
PublikacjaInfrared (IR) spectroscopy is a commonly used and invaluable tool in the studies of solvation phenomena in aqueous solutions. Concurrently, ab initio molecular dynamics (AIMD) simulations deliver the solvation shell picture at a molecular detail level and allow for a consistent decomposition of the theoretical IR spectrum into underlying spatial correlations. Here, we demonstrate how the novel spectral decomposition techniques...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublikacjaIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublikacjaOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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The dispersive micro-solid phase extraction method for MS-based lipidomics of human breast milk*
PublikacjaA simple and rapid microextraction method ensuring high lipidome coverage was developed for liquid chromatography mass spectrometry (LC-MS)-based lipidomics of human breast milk. The dispersive microsolid phase extraction (D-µ-SPE) technique, coupled with the design of experiment (DoE) method, enabled the study of the influence of several conditions (desorption solvent, stationary phase ratio, and sorption and desorption time)...
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CLICK 'n' Sleep: Light-Switch Behavior of Triazole-Containing Tris(bipyridyl)ruthenium Complexes
PublikacjaA set of RuII complexes incorporating triazole subunits are presented. They show a solvent-dependent light-switch effect. Theoretical calculations revealed the excited states involved in the emission process. The findings are highly important for future design of light-switch sensors and suggest a severe restriction for functional photomolecular devices synthesized by CLICK chemistry.
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Low-frequency noise in ZrS3 van der Waals semiconductor nanoribbons
PublikacjaWe report the results of the investigation of low-frequency electronic noise in ZrS3 van der Waals semiconductor nanoribbons. The test structures were of the back-gated field-effect-transistor type with a normally off n-channel and an on-to-off ratio of up to four orders of magnitude. The current–voltage transfer characteristics revealed significant hysteresis owing to the presence of deep levels. The noise in ZrS3 nanoribbons...
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XPS study of the lithium titanate doped by copper
Dane BadawczeLithium titanate doped by copper was measured by X-ray photoemission spectroscopy. For sol-gel synthesis lithium acetate dehydrate from Alfa Aesar GmbH &Co and titanium (IV) butoxide 97% from Aldrich were used as reagents. Copper (II) nitrate from Alfa Aesar was used as a source of Cu dopant. It was added in the proper weight to get an x index equal...
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Thermgravimetric analysis (TGA) data of cement pastes containing pristine and silica-coated bismuth oxide and gadolinium oxide particles
Dane BadawczeThermogravimetric (TGA) data of cement pastes after 2, 7 and 28 days. Samples designations: Control, BG, BG-A and BG-B are associated with the specimen names in the associated publication.
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<i>N,N</i>'-diphenylthiourea acetone monosolvate
PublikacjaIn the title compound, C13H12N2S·C3H6O, the phenyl rings of the thiourea molecule are in syn and anti positions in relation to the C=S bond. Two molecules are connected by N-HS=C hydrogen bonds into a centrosymmetric dimer. An additional N-HO=C hydrogen bond to the acetone solvent molecule and some weak C-H interactions reinforce the crystal structure.
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Comparison of different extraction techniques of polychlorinated biphenyls from sediments samples.
PublikacjaIn this work, problems that may occur during determination of trace levels of polychlorinated biphenyls in sediment samples are described. Main error sources are connected with extraction of analytes prior to final determination. During model studies, polychlorinated biphenyls have been extracted from sedimentreference material (METRANAL 2) with the use of different solvents (dichloromethane, hexsane, and toluene); the process...
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Abdalraheem Ijjeh Ph.D. Eng.
OsobyThe primary research areas of interest are artificial intelligence (AI), machine learning, deep learning, and computer vision, as well as modeling physical phenomena (i.e., guided waves in composite laminates). The research interests described above are utilized for SHM and NDE applications, namely damage detection and localization in composite materials.
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Solvation of ionic liquids based on N-alkyl-N-methylmorpholinium cations in N,N-dimethylformamide and dimethyl sulfoxide – A volumetric and acoustic study
PublikacjaApparent molar volumes and molar isentropic compressibilities for N-ethyl-N-methylmorpholinium and N-decyl-N-methylmorpholinium tetrafluoroborates in N,N-dimethylformamide (DMF) and dimethyl sulfoxide (DMSO) have been determined from density and speed of sound measurements over the temperature range T = (298.15, 303.15, 308.15, 313.15, 318.15 and 328.15) K at experimental pressure p = 0.1 MPa. This data has been used to calculate...
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublikacjaDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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A review on homogeneous and heterogeneous catalytic microalgal lipid extraction and transesterification for biofuel production
PublikacjaExtracting lipids from microalgal biomass presents significant potential as a cost-effective approach for clean energy generation. This can be achieved through the chemical conversion of lipids to produce fatty acid methyl esters via transesterification. The extraction mainly involves free fatty acids, phospholipids, and triglycerides, and requires less energy, making it an attractive option for satisfying the growing demand for...
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Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility
PublikacjaSolubility enhancement of poorly soluble active pharmaceutical ingredients is of crucial importance for drug development and processing. Extensive experimental screening is limited due to the vast number of potential solvent combinations. Hence, theoretical models can offer valuable hints for guiding experiments aimed at providing solubility data. In this paper, we explore the possibility of applying quantum-chemistry-derived...
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Water currents in Głębinka Passage in late spring of 1975
Dane BadawczeData set contains the results of the field measurements of horizontal water currents carried out in the Głębinka Passage in Puck Bay (Southern Baltic, Poland) in 1975 by Department of Physical Oceanography (Institute Oceanography, University of Gdańsk). Głębinka Passage is a narrow strait playing crucial role in water exchange between shallow and deep...
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Impact of Visual Image Quality on Lymphocyte Detection Using YOLOv5 and RetinaNet Algorithms
PublikacjaLymphocytes, a type of leukocytes, play a vital role in the immune system. The precise quantification, spatial arrangement and phenotypic characterization of lymphocytes within haematological or histopathological images can serve as a diagnostic indicator of a particular lesion. Artificial neural networks, employed for the detection of lymphocytes, not only can provide support to the work of histopathologists but also enable better...
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Experience-Oriented Knowledge Management for Internet of Things
PublikacjaIn this paper, we propose a novel approach for knowledge management in Internet of Things. By utilizing Decisional DNA and deep learning technologies, our approach enables Internet of Things of experiential knowledge discovery, representation, reuse, and sharing among each other. Rather than using traditional machine learning and knowledge discovery methods, this approach focuses on capturing domain’s decisional events via Decisional...