Potential Maps Research Articles

In silico studies of thiazole derivative towards its potential use against SARS-CoV-2: An intuition from an experimental and computational approach

The N-(4-methoxyphenyl)-4-phenylthiazole-2-carboxamide (TT7) obtained via cyclization of methyl 2-((4-methoxyphenyl)amino)-2-oxoethanedithioate with ɑ-haloketone and then characterized by 1H NMR and 13C NMR spectroscopy, and single crystal X-ray diffraction method. Weak intermolecular interactions like CH…O, CH…π, CO…π, and π…π interactions help to stabilize the compound TT7. The weak interactions formed in the solid structure of the compound TT7 were meticulously investigated using theoretical approach like Hirshfeld surface analysis using crystallographic information file (.cif). Further, the density functional theory calculations have been performed to obtain the optimized geometry of the structure, and to explore the electronic properties of the molecule. The charge distribution on the molecular surface is analyzed by the molecular electrostatic potential (MEP) map. QTAIM and RDG analyses were done to explore the weak interactions (intramolecular) in the compound TT7 in the gaseous phase. The compound TT7 displayed good in silico results against SARS-CoV-2 main protease. Molecular docking study on SARS-CoV-2 virus major protease (PDB IDs: 6LZE and 6LU7) shows higher docking scores. Molecular dynamics simulations confirmed the inhibitory action of the newly synthesized compound (TT7). The binding free energy and contributed energies were determined using the MM-GBSA technique. The 6LU7-ligand complex has the highest binding free energy, with considerable contributions from covalent and van der Waals interactions.

Delineation of Groundwater Potential Zones Using Geospatial Techniques. Case Study: Roman City and the Surrounding Area in the Northeastern Region, Romania

Effective groundwater management is crucial under the current climatic conditions, addressing both qualitative and quantitative aspects. An important step in delineating groundwater potential zones involves remote sensing (RS) data and geographic information systems (GISs), facilitating resource assessment, and the implementation of suitable field data management. This study introduces the delineation of potential groundwater zones using seven layers and the Multi-Criteria Decision Analysis (MCDA) method. Satty’s Analytic Hierarchy Process (AHP) was employed to rank the seven selected parameters, contributing to the advancement of groundwater research and resource assessment. All seven thematic layers (Rainfall, Geology, Land Use/Land Cover, Drainage Density, Elevation, Slope, and Soil) were prepared and analyzed to delineate groundwater potential zones. The resulting groundwater potential zone map was categorized into four classes, Very Good, Good, Moderate, and Poor, covering areas of 81.53 km2 (45.1%), 56.36 km2 (31.2%), 19.54 km2 (10.8%), and 23.17 km2 (12.8%) of the total area, respectively. The accuracy of the output was validated by comparing it with information on groundwater prospects in the area, and the overall accuracy of the method was approximately 72%. High-yield boreholes were drilled and concentrated in the Very Good groundwater potential zones, while low-yield ones were developed in the Poor areas.

Выбор аналитической модели и количественных показателей для геоинформационного анализа устойчивого развития территориальных образований

Currently, there are no generally accepted algorithms for assessing, analyzing and forecasting the sustainable development of administrative-territorial units. The authors introduce the definition of this term, which implies the successful functioning of a human community over time carrying out economic activities without threats to its environment. Also, an analytical model for representation of its regional integrated indicator in the form of a vector with differential components, which characterize economic growth, environmental and social metrics, in a three-dimensional affine space, is proposed. Furthermore, we present a multiplicative criterion for assessing partial criteria of sustainable development efficiency and the basic expression for its parameters computation based on the set of economic, environmental and social ones, including such as the availability and quality of natural resources, regional labour resources, eco-factors, etc. The proposed vector model is based on the geoinformation approach and can be deployed within the framework of GIS of sustainable development for geo-analysis, modeling and mapping of natural resource potential and ecological state of intensively advancing territories, considering the dynamics of this process. Important properties of the geoinformation approach to assessing territorial entities’ forward growth, spatial and semantic scalability, are noted. In addition, the functional requirements and preliminary architecture of the core, modules, clients and layers of the related thematic geographic information system for the management, planning and forecasting the said indicator within the framework of digital economy are described

Groundwater Potential Zone Mapping with an Integrated Approach of AHP and GIS Techniques for Koraiyar Basin, Tiruchirappalli, Tamil Nadu, India

The overexploitation of groundwater resources and the obvious effects of climate change are putting the world's water supplies under tremendous strain. Evaluating groundwater potential and aquifer productivity is more critical than ever before due to the growing need for drinkable water for people, farms, and factories. Due to its speed and ability to give first-hand knowledge on the resource for future developments, GIS-based studies have lately become quite popular in groundwater research. The purpose of this research is, thus, to identify the groundwater potential. The present investigation made use of a GIS in tandem with the analytical hierarchical process (AHP) method. Lithospheric, geomorphological, land use/cover, lineament density, drainage density, rainfall, soil, and slope were the eight thematic layers that were produced and researched in order to define the groundwater potential zone. Each class in thematic maps is given a weight based on its attributes and water potential capacity, as estimated by the AHP technique. As a result, the groundwater potential zone map was categorized into five levels: very high, high, moderate, low, and very low. A medium groundwater potential zone spanning 180.28 km2 of the river basin was determined by the research. The low groundwater potential zone covers 140.44 km2 and the high groundwater potential zone 117.39 km2. Within the basin, there are 127.57 km2 of territory classified as having very low potential and 97.49 km2 as having very high potential.

Structural modified coumarin fused triazole analogues for Fe3+ metal ion detection: A comprehensive photophysical and fluorescent chemosensor study

This study investigates the potential of coumarin fused thiadiazole (CTR-1 and CTR-2) derivatives as chemosensors for Fe3+ ions detection. The photophysical and solvatochromic properties were examined using spectroscopic and theoretical techniques. Key parameters such as the energy bandgap, chemical hardness, softness, electronegativity, chemical potential, and electronic charge of electrophilic groups were computed using frontier molecular orbitals and compared with experimental results. Molecular electrostatic potential map studies indicated a strong electrophilic site in the molecules. Fluorescence quenching techniques demonstrated that both CTR-1 and CTR-2 exhibit strong, selective, and sensitive interactions with Fe3+ ions, with detection limits of 4.15 μM for CTR-1 and 5.02 μM for CTR-2, and rapid detection times of less than 6.5 min. Intramolecular interactions between the chemosensors and Fe3+ ions were analyzed using density functional theory and spectroscopic techniques, revealing a 1:1 binding ratio. These findings suggest that CTR-1 and CTR-2 are effective chemosensors for detecting Fe3+ions.

Single crystal structure features, optimization of ultrasonic conditions, density functional theory studies, and antibacterial activity of a new organic compound

The synthesis of a novel water-soluble organic compound, N’-acetyl-4-nitrobenzohydrazide, was successfully achieved using hydrothermal and sonochemical methods. The resulting products, denoted as 1 and 2, were obtained as single crystals and powder, respectively. Characterization of the crystals through single-crystal X-ray diffraction (SC-XRD) indicated a monoclinic system with space group -P 2yn. Elemental analysis (CHN), energy-dispersive X-ray spectrometer (EDS), Fourier transform infrared spectroscopy (FT-IR), thermal analysis (TGA/DTA), and powder X-ray diffraction pattern (PXRD), were utilized to analyze the molecular structure of 1 and 2, confirming their identical nature. Furthermore, scanning electron microscopy (SEM) was employed to examine the surface morphology of compounds 1 and 2, revealing distinct morphological features and varying particle dimensions. The impact of time, temperature, and ultrasonic energy was examined to optimize the morphology and particle size of compound 2. A density functional theory (DFT) study was performed to find the role of intramolecular hydrogen bond (IHB) interactions on the capability of the different tautomers of newly synthesized organic compounds. Various properties such as total energies of tautomers, energies of the most important molecular orbitals, electronegativity, thermodynamic functions, molecular electrostatic potential (MEP) maps, electron charge densities, and aromaticity were computed. The antimicrobial activity of 1, and 2 have been evaluated against one Gram-positive (Staphylococcus aureus, ATCC 25,923) and one Gram-negative (Escherichia coli, ATCC 25,922) using the disc diffusion method. The analysis of the inhibition zones revealed that 2 exhibit enhanced antibacterial efficacy compared to 1. This observation suggests that particle size reduction may contribute to increased antibacterial activity, potentially due to enhanced interaction with bacterial targets.

Groundwater potential zone mapping of Llandrindod Wells, Wales, UK using GIS, remote sensing, and analytic hierarchy process

Groundwater potential zone mapping of Llandrindod Wells, Wales, UK using GIS, remote sensing, and analytic hierarchy process

Groundwater potential and recharge zone mapping using GIS and remote sensing techniques: the Melka Kunture Watershed in Ethiopia

Groundwater is the most dynamic natural resource that is not uniformly distributed both in space and time. Identifying it for sustainable water resource development for domestic use, irrigation, and industrial purposes is the biggest challenge and key concern due to climate change, overexploitation, and a lack of proper management. Geographical information system (GIS) and remote sensing (RS) play a fundamental role in identifying suitable groundwater potential and recharge zones. In this study, groundwater potential and recharge zone map are delineated using GIS and RS techniques integrated with Analytic Hierarchy Process (AHP) for the Melka Kunture Watershed in Ethiopia. The thematic layers used were: Lithology, geomorphology, slope, lineament density, land use/cover, rainfall, drainage density and soil. GIS has been used to integrate and overlay thematic layers using a weighted overlay analysis tool, whereas the AHP method has been used to assign the weights, normalize, and rank thematic layers and their associated sub-themes based on their suitability, characteristics, or influence on groundwater potential and recharge zones. The output groundwater potential zone map is categorized into four suitable zones: high potential cover 1105.60 km2 (25.70%), moderate potential 2308.00 km2 (53.73%), low potential 880.0 km2 (20.49%), and very low potential 47.80 km2 (1.10%), whereas there are three suitable groundwater recharge potential zones: high potential cover 250.20 km2 (5.80%), moderate recharge 3647.90 km2 (84.00%), and low recharge 443.50 km2 (10.20%) of the study area. Hence, the study areas have been more suitable for groundwater potential and recharge zones as compared to the total area. The groundwater potential map was validated using the existing water source and well points, and it indicated a good prediction accuracy of 88%. Thus, the delineated groundwater potential and recharge zone maps are reliable, and the resultant potentiality mapping has played a vital role in the sustainable development and management of the water resources in the study area.

Synthesis and theoretical study of the stability and reactivity of some 2-[(benzimidazolyl)methylthio]-4,5-diphenylimidazole derivatives using the density functional theory (DFT) method

The stability and reactivity of the five (5) 2-[(benzimidazolyl)methylthio]-4,5-diphenylimidazole derivatives were studied using density functional theory at the B3LYP/6-31+ G (d, p) level. Analysis of the molecular electrostatic potential (MEP) map and determination of the dual descriptor showed that nitrogen N13, sulfur S5 and carbons C19 and C21 are nucleophilic. They are therefore susceptible to electrophilic attack. The nitrogens N2, N3 and N14 are shared between electrophilic and nucleophilic sites. The study of the chemical reactivity of our compounds was carried out based on the analysis of molecular frontier orbitals (HOMO and LUMO), energy gap (ΔƐ), chemical hardness (η), electrophilicity (ω) and chemical softness (S). Compound 1 was found to be the most stable, the least reactive and electron-donating. This study also opens up a new way of synthesizing biologically active molecules by modulating the C19 carbon with inductive electroattractant groups. Keywords: Benzimidazole, Imidazole, DFT, ESP, reactivity, stability.

Electronic, thermodynamic, NLO, and spectroscopic properties of OAFLC compounds via DFT: A focus on 1F6B, 1F6Bi, 1F6BiN, and 1F6BN

This study presents a comprehensive quantum mechanical investigation of four novel liquid crystalline compounds: 1F6B, 1F6Bi, 1F6BiN, and 1F6BN. Using Density Functional Theory (DFT) with the B3LYP functional and 6-311G(d,p) basis set, we optimized the molecular geometries and analyzed their electronic and vibrational properties. Atomic Polar Tensor (APT) charge analysis showed significant charge distributions. Electrostatic potential (ESP) mapping identified potential reactive sites, while Electron Localization Function (ELF) and Localized Orbital Locator (LOL) analyses depicted the electron density distributions. Thermodynamic parameters indicated the compounds’ vibrational stability and responsiveness to thermal changes. Non-linear optical (NLO) properties were characterized by significant dipole moments and polarizabilities, suggesting potential in optoelectronic applications. Frontier molecular orbital analysis indicated stability with HOMO-LUMO gaps ranging from 4.15 to 4.64 eV. UV–Vis spectra revealed key electronic transitions, while Raman spectroscopy detailed various vibrational modes. The study offers valuable insights into the molecular behavior of these compounds, laying the groundwork for their future applications in material science and advanced technologies.

Optimal electrode placements for localizing premature ventricular contractions using a single dipole cardiac source model

IntroductionThe inverse problem of electrocardiography describes non-invasively the electrical activity of the heart using potential recordings from tens to hundreds of torso electrodes. Regrettably, the use of numerous electrodes poses a challenge to its integration into routine clinical practice. MethodsOptimal electrode placements, ranging from 8 to 112 electrodes, were derived from the singular values of the transfer matrices computed for all feasible positions of a single dipole cardiac source across 12 patients with unique geometrical characteristics from the Bratislava dataset. The transfer matrices were computed using the boundary element method. Subsequently, these optimal electrode placements were used to compute the inverse solution for localizing the origin of premature ventricular contraction (PVC) with a single dipole cardiac source. The localization error (LE) was computed as the Euclidean distance between the true PVC origin, obtained through an invasive radiofrequency ablation, and the inverse solution. This enabled a direct comparison of LE computed for each optimal electrode placement with that from the full 128-electrode set. ResultsResults showed that subsets of electrodes, particularly 32 to 112, provided comparable localization accuracy (LE of 30.5 ± 15.0 mm and 26.8 ± 12.6 mm) to the full 128-electrode set (LE of 27.2 ± 11.5 mm). High errors were observed with 8 and 16-electrode placements (LE of 48.6 ± 21.3 mm and 41.0 ± 18.3 mm). ConclusionPrecise PVC localization can be achieved using strategically positioned subsets of electrodes, offering advantages in reduced preparation time, enhanced patient comfort, and improved cost-effectiveness of body surface potential mapping.

Morphology studies, optic proprieties, hirschfeld electrostatic potential mapping, docking molecular anti-inflammatory, and dynamic molecular approaches of hybrid phosphate

The above current study intends to identify new prospects for developing viable epilepsy treatments. To attain this purpose, the created P-carboxylammonium di-hydrogen monohydrate called (I). The research reveals the existence of both intermolecular (O–H⋯O) as well as N–H⋯O intramolecular hydrogen bonding in crystal packing patterns. As the fingerprint plots illustrate the different sorts of interactions and the hybrid system's relative abundance of each, However, the molecular docking results clearly demonstrate five typical hydrogen bonds, with the best binding posture of −4.757 kcal/mol for Lys244, Val272, Arg241, and Glu273 proteins when docked with (I) ligand. As a result, we may deduce that if the (I) ligand is a pharmaceutical used to treat epilepsy, it will probably be more potent than the conventional medication. As a result, (I) was simulated using molecular dynamics (MD) and is proposed as a viable therapeutic target for antiepileptic therapy. Reduced Density Gradient (RDG) analysis, highlighted the presence of significant non-covalent interactions (NCI) that contribute to the stability and structural integrity of the compound, emphasizing the importance of these interactions in the context of its potential applications, particularly in drug design and molecular interactions. Finally, the ELF and LOL analyses collectively enhance the understanding of the electronic structure of compound I, revealing critical information about electron distribution, localization, and the nature of interactions within the molecular framework. These insights are essential for predicting the compound's reactivity and potential applications in fields such as pharmaceuticals and materials science.

Synthesis of new pyridine based ONNO type schiff bases and Cd(II) complexes, investigation of structural, electronic and anti-cancer properties as computationally and experimentally

Pyridine based Schiff bases and their Cd(II) complexes were synthesized and characterized by spectral techniques which are ATR-IR, 1H NMR, 13C NMR, LC/QTOF-MS, and Single Crystal XRD. Structural properties and geometric parameters of these compounds were investigated both experimental and computational analyses. Electronic properties of Schiff bases were investigated by Hirshfeld surface analyses and molecular electrostatic potential (MEP) map calculations. All experimentally obtained data were supported by computational chemistry methods. B3LYP/6–31G(d) level was used for synthesized Schiff bases while B3LYP/6–31G(d)(LANL2DZ) level was used for Cd(II) complexes. Cell viability assays were performed to determine anticancer properties of related compounds against breast adenocarcinoma (MCF-7), colorectal adenocarcinoma (HT-29), and gastric carcinoma (SNU-16) cell lines. It was found that anticancer activity increased with complexation. The synthesized molecules were found to be more effective against HT-29. Furthermore, molecular docking calculations for each compounds were done against histone deacetylase 1 (HDAC1) due to the fact that expression level of HDAC1 is acceptable range.

Groundwater Potential Zone Delineation through Analytical Hierarchy Process: Diyala River Basin, Iraq

Groundwater recharge zone identification is vital for managing water resources, particularly in semi-arid and dry climates. Accurate and quantifiable assessment is necessary for the sustainable management of groundwater resources, and it is possible to carry this method out using modern techniques and technical standards. To identify likely groundwater locations in the Diyala River Catchment, Iraq, which serves as an example study basin, the current research examines a new methodology that employs a geographic information system, and an Analytical Hierarchy Process connected with remote sensing data. The technique of ArcGIS was employed to generate spatially distributed thematic layers of rainfall, lithology, slope, drainage density, land use/land cover, relief and soil. The raster data from these layers were then converted and categorized. The weights assigned to thematic strata depended on their significance relative to groundwater occurrence. A pairwise judgement matrix for the Analytical Hierarchy Process was used, with the categorized ranking, to assess the standardized weights of the layers under consideration. The layers for the formation of groundwater zones have then been placed using the overlay-weighted summation approach. Three regions, which are classed as excellent, good and moderate, have been identified on the resulting groundwater potential zones map, representing roughly 29, 69 and 2% of the basin’s total area, respectively. The study’s conclusions indicate that, in such a climate, the adopted strategy would produce favourable results to promote the organizing of opinions and the sustainable use of groundwater resources.

Deciphering the Nitrogen Activation Mechanisms on Group VIII Single Atoms at MoS2.

The activation of nitrogen (N2) is vital for sustainable ammonia production and nitrogen fixation technologies. This study employs density functional theory (DFT) to investigate the nitrogen activation and reduction capabilities of Group VIII single-atom catalysts anchored on MoS2. Among these, osmium anchored on MoS2 (Os@MoS2) emerged as the most promising catalyst, exhibiting the highest N2 activation and the lowest nitrogen reduction reaction (NRR) overpotential (0.624 V). A pronounced "electron drift" effect was observed for Os@MoS2, leading to significant charge redistribution that weakens the N ≡ N triple bond, facilitating its activation. The N-N dissociation energy barrier at the *N-NH2 intermediate was calculated to be only 0.82 eV, confirming Os@MoS2's superior catalytic efficiency. Detailed analyses, including electrostatic potential maps, electron localization functions, spin density, and charge transfer, revealed the pivotal role of orbital interactions in driving N2 activation. Interestingly, the trends in adsorbed N2 bond energies and NRR overpotentials showed a consistent diagonal pattern across the Group VIII catalysts, emphasizing the importance of electronic and geometric factors. This work offers valuable insights into nitrogen activation mechanisms and provides a framework for designing efficient catalysts, highlighting Os@MoS2's potential in sustainable ammonia synthesis.

Experimental Spectroscopic and Computational Studies on A New Synthesized Sulfisoxazole Derivative; Molecular Docking, Drug-likeness, ADME, Toxicity Predictions and Carbonic Anhydrase II Activity Investigations

In this paper, 5-Dimethylamino-2-hydroxy-3-methoxy benzaldehyde sulfisoxazole (5DHMS) and Cu(5DHMS)2 compounds have been synthesized. The molecular structure characterizations were performed using experimental and computational methods. In the experimental part of the study, CHNS, FT-IR, NMR, TGA, and LC-MS analysis techniques were used. In the theoretical part, Density Functional Theory (DFT) was selected for the calculation level. Firstly, optimized structures were obtained from the predicted 3D structures. Vibrational modes were calculated using the optimized structures of the compounds. The vibrational modes of each compound were analyzed in detail using potential energy distribution (PED). Molecular electrostatic potential and HOMO-LUMO maps were drawn. Global chemical reactivity descriptors of compounds were determined. Moreover, the solvent media effects on chemical reactivity descriptors were revealed in detail. Protein-ligand interactions with the target receptor carbonic anhydrase II enzyme were performed. In addition, some important biological activity parameters such as drug-likeness, toxicity, and ADME predictions were examined in silico.

Synthesis, photophysical properties, and in-silico nonlinear optics of 3-hydroxy-N-phenyl-2-naphthamide and its acetate, acrylate, and benzoate derivative

In this study, we report the successful growth of single crystals of 3-hydroxynaphthalene-2-carboxanilides (NAS) with a monoclinic structure in the P21/c space group and space group number of 14 for the first time. We have developed a yield and time-effective modified synthetic procedure using a synthetic reactor by replacing the traditional microwave method. Additionally, acylated derivatives of NAS, including novel acryloyl derivative (NAS AC), are synthesized with a modified procedure, replacing pyridine with triethylamine.We investigate the structural, photophysical, and quantum chemical properties of N-(4-acetylphenyl)-2-oxo-2H-chromene-3-carboxamide (NAS) and its acylated derivatives (NAS AC, NAS ACT, NAS BZ). Photophysical studies reveal significant Stokes shifts observed in different solvents, including time-enhanced fluorescence in DMSO, attributed to solvent relaxation processes. Natural bond orbital (NBO) analysis, molecular electrostatic potential (MEP) maps, and frontier molecular orbital (FMO) provide insights into electronic interactions and asymmetric charge distribution. Low-lying LUMO values of these compounds (-2.31 eV to -1.95 eV) support candidature for the electron acceptor applications. Nonlinear optical properties were thoroughly investigated, with NAS displaying the highest static first-order hyperpolarizability (17.89 × 10−30 esu) and NAS BZ exhibiting the highest second-order hyperpolarizability (113.09 × 10−36 esu), indicating significant nonlinear optical responses. Thermal stability (TGA and DTA) highlights the significant range of temperatures for the NLO applications.

Quantum chemical treatment, electronic energy in various solvents, spectroscopic, molecular docking and dynamic simulation studies of 2-amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide: A core of anticancer drug

The titled molecule 2-Amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide (ANMC) is a core of anticancer drug dasatinib (leukemia). Its derivatives exhibited bioactivity against breast cancer. Experimentally, the titled compound was described using NMR (1H NMR and 13C NMR), FTIR and UV–visible spectroscopy. The results were compared with the theoretical predictions, showing good agreement such as theoretical NH vibrations showed symmetric stretching and asymmetric stretching at 3429 and 3440 cm−1 respectively, λmax values appear at 305 nm for experimental and 307.75 nm for theoretical observations in acetone medium. Hirshfeld surface analysis well described the secondary internal and external interactions obtained like dnorm and di ranges −1.8551 to 1.4590 and 0.0918 to 2.6756 respectively. Comparing UV–visible spectra obtained in various solvents with the calculated TD-DFT results revealed minimal solvent effects. Molecular electrostatic potential (MEP) map and Fukui functions were employed, which indicated reactive sites of the molecule and the obtained order of nucleophilic reactivity was C16 > C2 > C8 > Cl1 > C22 > C21. The bioactivity profile probability of ANMC was theoretically explored by calculation of electrophilicity index and drug-likeness. Molecular docking of the ANMC molecule was performed with ten receptors to obtain the best ligand–protein interaction and the minimum binding energy obtained was −8.0 kcal/mol. Biomolecular stability of ANMC was investigated by Molecular Dynamic Simulation (MDS). And also the analysis of free energies showed strong interactions between the ligand and the protein.

Equipping computational pathology systems with artifact processing pipelines: a showcase for computation and performance trade-offs

BackgroundHistopathology is a gold standard for cancer diagnosis. It involves extracting tissue specimens from suspicious areas to prepare a glass slide for a microscopic examination. However, histological tissue processing procedures result in the introduction of artifacts, which are ultimately transferred to the digitized version of glass slides, known as whole slide images (WSIs). Artifacts are diagnostically irrelevant areas and may result in wrong predictions from deep learning (DL) algorithms. Therefore, detecting and excluding artifacts in the computational pathology (CPATH) system is essential for reliable automated diagnosis.MethodsIn this paper, we propose a mixture of experts (MoE) scheme for detecting five notable artifacts, including damaged tissue, blur, folded tissue, air bubbles, and histologically irrelevant blood from WSIs. First, we train independent binary DL models as experts to capture particular artifact morphology. Then, we ensemble their predictions using a fusion mechanism. We apply probabilistic thresholding over the final probability distribution to improve the sensitivity of the MoE. We developed four DL pipelines to evaluate computational and performance trade-offs. These include two MoEs and two multiclass models of state-of-the-art deep convolutional neural networks (DCNNs) and vision transformers (ViTs). These DL pipelines are quantitatively and qualitatively evaluated on external and out-of-distribution (OoD) data to assess generalizability and robustness for artifact detection application.ResultsWe extensively evaluated the proposed MoE and multiclass models. DCNNs-based MoE and ViTs-based MoE schemes outperformed simpler multiclass models and were tested on datasets from different hospitals and cancer types, where MoE using (MobileNet) DCNNs yielded the best results. The proposed MoE yields 86.15 % F1 and 97.93% sensitivity scores on unseen data, retaining less computational cost for inference than MoE using ViTs. This best performance of MoEs comes with relatively higher computational trade-offs than multiclass models. Furthermore, we apply post-processing to create an artifact segmentation mask, a potential artifact-free RoI map, a quality report, and an artifact-refined WSI for further computational analysis. During the qualitative evaluation, field experts assessed the predictive performance of MoEs over OoD WSIs. They rated artifact detection and artifact-free area preservation, where the highest agreement translated to a Cohen Kappa of 0.82, indicating substantial agreement for the overall diagnostic usability of the DCNN-based MoE scheme.ConclusionsThe proposed artifact detection pipeline will not only ensure reliable CPATH predictions but may also provide quality control. In this work, the best-performing pipeline for artifact detection is MoE with DCNNs. Our detailed experiments show that there is always a trade-off between performance and computational complexity, and no straightforward DL solution equally suits all types of data and applications. The code and HistoArtifacts dataset can be found online at Github and Zenodo, respectively.

Synthesis, vibrational, thermal, topological, electronic, electrochemical stability and DFT studies of new DABCO based ionic liquids

The design of new ILs with different anions could provide interesting physico-chemical properties and for these reasons, the knowledge about the synthesis, the thermal, vibrational, topological, electronic, electrochemical properties and interaction between the selected cation-anion in these ILs are important subjects. Therefore, the understanding about these properties of these compounds is an important subject of study. In this work, we studied three ionic liquids based on the 1-decyl-1,4-diazabicyclo[2.2.2]octane, DABCO-cation, where the corresponding anions were [Br]-, [PF6]-, and [N(SO₂CF₃)₂]-. The syntheses of these bicyclic DABCO ionic liquids are based on an alkylation reaction of 1,4-diazabicyclo[2.2.2] octane and 1-bromodecanefollowed by anion exchange. The obtained ILs are characterized by 1H, 13C, 19F and 31P-NMR spectroscopy. Vibrational spectroscopy studies are conducted by infrared (FTIR/ATR) and Raman spectroscopy in the wavenumber range 600–4000 cm-1 and 45–3500 cm-1, respectively. Furthermore, the thermal stabilities were investigated using the thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) methods. Results indicate that the thermal stability follow the order [C10DABCO][Br]<[C10DABCO][PF6]<[C10DABCO][N(SO₂CF₃)₂]. Additionally, the structural parameters, electrostatic potential (ESP) maps, interaction energies, non-covalent interaction (NCI), atoms in molecule (AIM) analysis, natural bond orbital (NBO), frontier molecular orbital (FMO) analysis and Electrochemical window (ECW) are studied and analyzed by means of DFT calculations at the M06–2X-GD3/AUG–cc–pVDZ level of theory.