Mean Square Deviation Values Research Articles

Calculation of α-decay half-lives of 186−218Po isotopes and actinide nuclei using a new phenomenological potential

This paper is devoted to the calculations of alpha decay half-lives of [Formula: see text]Po [Formula: see text] isotopes and actinide nuclei between the atomic numbers Z = 90 and Z = 102, using an energy-dependent potential model. The [Formula: see text]-nucleus effective potential employed in this study includes a Coulomb potential, a centrifugal barrier potential, and a nuclear potential. The nuclear potential is chosen to be the energy-dependent singularized harmonic potential, typical of nuclear interactions. The role of the energy-dependent potential is very significant in this study. Indeed, when compared to the experimental data, our results are found to be improved when energy-dependent interaction potential is employed compared to when energy-independent interactions are used, especially for small values of the parameter [Formula: see text] as evidenced by the values of the root mean square deviation.

The solvation thermodynamics of rose acetate in four mixed solvents: Molecular dynamics simulation, molecular conformation analysis, machine learning and solubility prediction

The solubility of rose acetate (alpha-(trichloromethyl) benzyl acetate) in four binary solvent mixtures was measured by static gravimetric method at the temperature ranging from 288.15 K to 328.15 K under atmosphere pressure. The dissolution behavior and solubility prediction were performed through simulations and calculations, using Materials Studio software and Back Propagation Neural Network. The modified Apelblat equation, λh model, Van’t Hoff equation, and NRTL model were employed to correlate the solubility data respectively. And the modified Apelblat equation provided the best fitting performance, corresponding to the lowest average value of average relative deviation and root mean square deviation. After analyzing the solvent properties, it was obsersved that the solubility of rose acetate in selected solvents was influenced by the polarity of the solvent. The mixing thermodynamic properties including ΔmixH, ΔmixS and ΔmixG indicated that the dissolution process of rose acetate was exothermic and spontaneous.Molecular dynamics (MD) simulations were utilized to analyze the interaction mechanism between rose acetate and binary solvent mixtures. The results revealed that the hydrogen bonding interaction played an insignificant role in the dissolution process. Moreover, the solute molecules were characterized in both crystal and solution state based on their conformation and molecular energies. A back-propagation (BP) neural network was constructed to predict the solubility of rose acetate, and the predicted data exhibited good agreement with the measured valuses.

Measurement and correlation of solubility data for sodium picosulphate in selected pure solvents and mixed-solvent systems from 298.15 K to 328.15 K

An investigation was carried out to determine the solubility of the stimulant laxative drug Sodium Picosulphate (SP). A wide range of pure solvents were studied, including methanol, ethanol, 1-propanol, 1-butanol, dimethyl formamide, dimethyl sulfoxide, acetonitrile, 1,4-dioxane, acetic acid, and water. More to the point, the solubility of the compound was determined using mixed solvent systems; methanol + acetonitrile and water + acetonitrile. Experimental mole fraction solubility of SP was determined by the gravimetric method over a range of temperatures (298.15 K to 328.15 K) under atmospheric pressure (p=0.1MPa). According to experimental results, a temperature-dependent relationship exists between solubility and temperature. Further, we correlated the experimental mole fraction solubility data with theoretical models including Apelblat, Yaws, Van't Hoff, Modified Jouyban-Acree, CNIBS/R-K models. It appears that the results are well in agreement with the experimental results due to the small values of relative average deviation (RAD) and root mean square deviation (RMSD).The solubility data might be useful in the various areas such as modification, production, crystallization, and separation of SP.

Potential acridinedione derivatives for the development of a heterobifunctional PROTAC for targeted degradation of PCSK9 protein

Proprotein convertase substilisin-like/kexin type 9 (PCSK9) interacts with the low-density lipoprotein (LDL) receptor by protein-protein interaction (PPI). The inhibition of this PPI lowers the LDL cholesterol levels, thereby reducing the risks of cardiovascular diseases. We identified in-house synthesized acridinedione scaffolds as binders of PCSK9 through microsecond timescale conventional and biased molecular dynamics (MD) simulations. The free energy of binding was calculated by the Molecular Mechanics Poisson-Boltzmann Surface Area and umbrella sampling methods for acridinedione molecules and compared with reference molecules (co-crystallized inhibitors). Three acridinedione molecules (DSPD-2, DSPD-4, and DSPD-6) were identified as potential binders of the PCSK9 allosteric binding site from preliminary docking and steered MD simulations. The stability of molecules inside the allosteric pocket was established by the low values of root mean square deviations of backbone C-α atoms. The acridinedione derivatives also showed a shorter distance of hydrogen bonds as compared to the standard molecules. The molecule DSPD-6 showed the lowest binding free energy as compared to other selected and standard molecules. The binding of the selected molecules at the allosteric binding pocket had no effect on structural parameters of LDL receptor-binding site of PCSK9 protein. Finally, a proteolysis targeting chimera (PROTAC) was developed by attaching a proteasome recruiting tag to DSPD-6 (lowest binding affinity) to achieve ligand-induced protein degradation. These results qualify the development of the DSPD-6 molecule as a heterobifunctional PROTAC for targeted degradation of PCSK9 protein. Moreover, our computational strategy provides a framework for the identification of molecules against conventionally undruggable PPI targets.

Diagnostic performance of pressure-bounded coronary flow reserve.

Fluid dynamics studies have proposed that coronary flow reserve can be calculated from coronary artery pressure instead of coronary blood flow. We sought to investigate the diagnostic performance of pressure-bounded coronary flow reserve (pb-CFR) compared with CFR measured by conventional thermodilution method (CFRthermo) in the clinical setting. Pressure guidewire was used to measure CFRthermo and fractional flow reserve (FFR) in left anterior descending coronary artery in 62 patients with stable coronary artery disease. Pb-CFR was calculated only with resting distal coronary artery pressure (Pd), resting aortic pressure (Pa) and FFR. Pb-CFR was moderately correlated with CFRthermo (r = 0.54, P < 0.001). Pb-CFR showed a poor agreement with CFRthermo, presenting large values of mean difference and root mean square deviation (1.5 ± 1.4). Pb-CFR < 2.0 predicted CFRthermo < 2.0 with an accuracy of 79%, sensitivity of 83%, specificity of 78%, positive predictive value of 48%, negative predictive value of 95%. The discordance presenting CFRthermo < 2.0 and pb-CFR ≥ 2.0 was associated with diffuse disease (P < 0.001). The discordance presenting CFRthermo ≥ 2 and pb-CFR < 2 was associated with a high FFR (P = 0.002). Pb-CFR showed moderate correlation and poor agreement with CFRthermo. Pb-CFR might be reliable in excluding epicardial coronary artery disease and microcirculatory disorders.

Исследование характеристик электромагнитного поля при погрешностях реализации фокусирующего фазового распределения

Influence of errors of realization of phase distributions of radiating currents on efficiency of focused field formation in microwave technologies is investigated in paper. Quantitative estimates were obtained to assess the decrease of antenna directivity and the degree of electromagnetic field defocusing depending on the value of mean square deviation and the depth of the focus point location. As media in which the electromagnetic field was formed, the free space and wet loam were investigated in the work.

Analysis of Molecular Docking and Dynamics Simulation of Mahogany (Swietenia macrophylla King) Compounds Against the PLpro Enzyme SARS-COV-2

Background: Using natural ingredients as antivirals can be considered a treatment for SARS-CoV-2. One of the potential plants, mahogany (Swietenia macrophylla King), is widely used in various countries as an antiviral treatment. Paparin-like protease (PLpro) is an essential cysteine ​​protease that regulates viral replication and interferes with the regulation of immune sensing. Objective: This study aims to predict which compounds in the mahogany plant have good affinity, patterns, and stability interaction against the target protein of SARS-CoV-2. Methods: The drug-likeness parameter using SwissADME was used to screen compounds that will be docked against PLpro using the Autodock program. The parameters observed in molecular docking analysis are the value of bond energy and interaction model to amino acid residues. The compounds in mahogany plants that have the best interactions were then analyzed using molecular dynamics simulation methods to determine the stability of their bonds based on the values of Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuation (RMSF). Results: Twenty-two compounds met the drug-likeness requirements. Molecular docking analysis showed that the compounds predicted to have the best binding affinity and have an interaction pattern similar to natural ligands towards the molecular target of PLpro are 7-deacetoxy-7-oxogedunin and 3β-hydroxy-stigmast-5-en-7-one. The molecular dynamics simulation results revealed that based on the RMSD and RMSF values, the compound 3β-hydroxy-stigmast-5-en-7-one showed higher stability than 7-deacetoxy-7-oxogedunin. Conclusion: 3β-hydroxy-stigmast-5-en-7-one and 7-deacetoxy-7-oxogedunin were predicted to have good interaction with PLPro; however, 3β-hydroxy-stigmast-5-en-7-one showed the higher interaction stability.

Identification of potential inhibitors from Andrographis paniculata bioactive compounds against extended-spectrum β-lactamases through in silico and in vitro approaches

The present study aims to identify potential medicinal plant-based extended-spectrum β-lactamase (ESBL) inhibitors from Andrographis paniculata using both in silico and in vitro approaches. The ESBLs were obtained from the protein data bank. The structures of phytoconstituents were obtained from the PubChem database. The compounds were docked against different ESBLs (targeted proteins) using AutodockTools followed by molecular dynamics simulation. In silico results were further validated using in vitro testing through the disc diffusion method. The molecular docking revealed that most of the phytoconstituents have a good binding affinity. The binding energy and in vitro study of the phytoconstituents of Andrographis paniculata were compared with the standard inhibitor for ESBL i.e. clavulanic acid .14- Acetylandrographolide (AAD) showed good binding with the ESBL proteins, having the best values reported in the docking with OXA-10. Simulation of the complex of AAD and OXA-10 showed that the complex was relatively steady as evidenced by the lack of sudden fluctuations in the values of root mean square deviations, the radius of gyration and solvent-accessible surface area. Further confirmation of the in silico approach was done by an in vitro study against ESBL-producing organisms which showed inhibitory results. From this study, we can conclude that A.paniculata may have the potential to inhibit ESBLs and may be considered for treating bacterial infections.

Solubility determination, model correlation, thermodynamic analysis, molecular dynamic simulation of Favipiravir in twelve pure solvents

The solubility of Favipiravir in twelve pure solvents, including methanol (MeOH), ethanol (EtOH), n-propanol (NPOH), isopropanol (IPOH), n-butanol (NBOH), acetone (DMK), acetonitrile (MeCN), dichloromethane (DCM), N, N-Dimethylformamide (DMF), methyl acetate (MtAC), ethyl acetate (EtAC), butyl acetate (NBAC) was measured by gravimetric method at a temperature range of 293.15 to 333.15 K at 0.1 MPa. The maximum and minimum of Favipiravir solubility were obtained in DMF at 333.15 K (0.02599 mol·mol−1) and MeOH at 293.15 K (0.00147 mol·mol−1), respectively. At 298.15 K, the order of solubility in different solvents is: DMF > NBAC > DMK > MtAC > EtAC > NBOH > DCM > EtOH > NPOH > IPOH > MeCN > MeOH. The Hansen solubility parameter (HSP) was used to analyze the miscibility of Favipiravir in selected solvents. In addition, the solvent effect was studied by analyzing solvent properties, which indicate that the solubility of Favipiravir in selected solvents is influenced by the synergistic effect of multiple factors. The Modified Apelblat model, λh model, NRTL model, and Wilson model were employed to correlate the solubility data, indicating the Apelblat model provides the highest regression accuracy corresponding to the lowest average value of average relative deviation (ARD, 0.017459) and root mean square deviation (RMSD, 0.00012). In order to explain the dissolution behavior of Favipiravir in different solvents, the intermolecular interactions were analyzed by using Hirshfeld surface (HS), Molecular electrostatic potential surface (MEPS), and solvation free energy. The thermodynamic parameters derived from van’t Hoff equation including ΔdisG0 (10.71–16.57 kJ·mol−1), ΔdisH0 (6.33–18.67 kJ·mol−1), and ΔdisS0 (−32.77–25.47 J·mol−1·K−1) indicate that the dissolution of Favipiravir is endothermic, entropy-driven or has no driving force, and non-spontaneous.

Solubility and thermodynamics of glyphosate in aqueous solutions with various components and pH

In this study, the solubility of glyphosate in three binary mixed solutions (sodium chloride + water, triethylamine hydrochloride + water, and glyphosine + water) and aqueous solutions with different initial pH values was determined by a static method within the temperature range from 293.15 K to 353.15 K. Interestingly, the effects of different components on the solubility of glyphosate in aqueous solutions are quite different. The solubility of glyphosate at different initial pH shows a significant U-shaped characteristic, with the lowest solubility at about pH 1.5. In the binary mixed solutions, when the concentration of NaCl increases, the solubility of glyphosate first increases and then decreases. The increase of the triethylamine hydrochloride concentration has a negative effect on the solubility of glyphosate, while the increase of the glyphosine concentration has a positive effect on the solubility of glyphosate. The effect of pH on the solubility of glyphosate was correlated with a pH correlation model, and the solubility of glyphosate in the three mixed solutions was correlated with the modified Apelblat equation, λh equation, Jouyban-Acree-Apelblat (J-A-A) model and the non-randomness two-liquid (NRTL) model. The values of root mean square deviation (RMSD) indicate a good correlation of the model. In addition, the mixed thermodynamic properties (ΔmixG, ΔmixH, and ΔmixS) of glyphosate in the three binary mixed solutions were calculated based on the NRTL model, and it was found that the mixing of glyphosate in all three systems was spontaneous, heat-absorbing and entropy-driven. The obtained solubility data and thermodynamic properties can provide theoretical guidance for the crystallization of glyphosate.

Solubility Measurement and Modeling of 9-Phenylcarbazole in Various Organic Solvents at Different Temperatures toward Efficient Process Design of Solvent Antisolvent Precipitation

9-Phenylcarbazole (PCz) is widely used for synthesizing functional molecules in display material industry and synthetic crystal industry. This study aimed to gain reliable experimental data for PCz solubility in common organic solvents under atmospheric pressure in the temperature range of 278.15 to 313.15 K. The selected solvents are methanol, ethanol, n-propanol, isopropanol, n-butanol, n-hexane, cyclohexane, acetonitrile, 1,4-dioxane, tetrahydrofuran, dichloromethane, and trichloromethane. Evaluating the existing models for solid–liquid equilibrium showed that the Apelblat equation was reliable and that the maximum value of mean square deviation between experimental and calculated data was 0.016. This knowledge was referenced for designing the solvent antisolvent (SAS) precipitation processing. Purified products of PCz with a mass fraction purity of over 98.11% was obtained via SAS precipitation in a rotating packed bed with intensified micromixing. Bulk crystals of PCz with high quality were grown from acetonitrile via the deposited crystallization processing.

EXTRACTION OF A COMPLEX TREND OF SIGNALS IN SYSTEMS OF INTELLIGENT SUPPORT OF THE MOVEMENT OF OBJECTS

The article is devoted to the study of problems of intellectualization of control systems of moving objects to ensure their reliable operation in difficult conditions in various physical environments. Intelligent traffic support systems are developed based on the integration of measurement, computing, communication and control technologies and are designed to ensure the collection, accumulation and processing of information, determination of navigation parameters, formation of control influences, visualization of the positioning and movement trajectories of objects, monitoring of thefunctional state of objects and the state of the operating environment, etc. When restoring the lost trajectory of a moving object in the conditions of its complex movement, when approximating complex algorithms in adaptive control systems, with sudden changes in the trajectory or conditions of movement, there is a need to extract a complex trend from noiselike signals. The existing filtering algorithms do not provide acceptable efficiency, especially in conditions of limited a priori information about the nature of changes in the useful signal component.The article proposes and substantiates the use of wavelet filtering to suppress interference and extract the initial signal of a complex shape. A study of the effectiveness of extracting a complex useful signal against the background of Gaussian noise and harmonic disturbances was conducted. To process the simulated signals, wave functions of various orders from the families of Dobechies, symlets, and coiflets were used. The effectiveness of wavelet filtering was evaluated by the mean square deviation value of the selected trend and the model of the useful signal. The comparative analysis of the obtained results showed the feasibility of using the wave function of the family of symlets, which ensured the minimum value of the root mean square deviation of the selected trend from the model of the useful signal.

Solubility Determination and Modeling of 9,9-Dihexyl-2,7-dibromofluorene in Twelve Solvent Systems at 283.15–323.15 K

The 9,9-Dihexyl-2,7-dibromofluorene (F6-Br) is an important intermediate product in the synthesis of functional polyfluorenes for various applications. The solvent/antisolvent method has been one of the efficient methods to purify organic molecules for advanced applications, for which the solubility data of solutes in different solvents are the basis of purification. In this work, the solubility values of F6-Br in 12 kinds of solvents in the temperature range of 283.15–323.15 K and atmospheric pressure were determined by using the isothermal saturation method. The selected solvents were methanol, ethanol, acetonitrile, n-butanol, isopropanol, dichloromethane, dimethyl sulfoxide, 1,4-dioxane, ethyl acetate, n-hexane, tetrahydrofuran, chloroform, and toluene. The measured solubility data were correlated by the modified Apelblat equation. The maximum value of mean square deviation was 3.95 × 10–3, which retains practical guiding significance. The purification of F6-Br via solvent/antisolvent precipitation processing was demonstrated, and the involvement of rotating packed-bed-based technology significantly intensified the process efficiency, which showed promising application value for industrial production.

Construction and verification of pressure response model for series dual-chamber brake valve in commercial vehicles

As a key component in pneumatic braking systems, the series dual-chamber brake valve has an important impact on the braking response and braking distance of commercial vehicles. According to its working mechanism, considered with the influence of brake pipeline, this paper presents a simulation model obtaining the valve’s dynamic characteristics accurately. A theoretical model for the valve integrated with throttle orifice and gas volume was developed. On this basis, simulation model for the series dual-chamber brake valve was developed and analyzed. A test bench was built, and validity of the model was verified by comparing the simulation results with the experimental ones. The results have shown that maximum value of the root mean square deviation of each pressure measurement point is 0.05 × 105 Pa and the correlation coefficient is 0.98. Owing to its effectiveness and accuracy, the response model can be applied in performance analysis, structural design and optimization for the series dual-chamber brake valve in commercial vehicles.

Effects of process parameters on the extraction of total anthocyanins from purple sweet potatoes by ultrasound with wide frequency and its kinetics study

To obtain a better insight into comprehending the unusual role of ultrasound frequency and enhance the extraction yield of total anthocyanins (TA) from purple sweet potatoes (PSPs), an approach of wide frequency-based ultrasound-assisted extraction (WF-UAE) was applied to evaluate the influence on the extraction of TA under process parameters at different levels, ultrasound frequency (20–84 kHz), ethanol concentration (20–65%), solvent to solid ratio (10–70 ml/g), ultrasound power (50–280 W), temperature (30–70°C), particle size (0.147–0.908 mm), and treatment time. The results showed that ultrasound frequency has more influence on the extraction yield, followed by temperature, treatment time, and other extraction parameters. The maximum yield of 0.567 ± 0.005 mg/g of TA was obtained at optimized parameters, which was significantly higher than Soxhlet extraction where only 0.324 ± 0.002 mg/g was achieved at 98°C for 720 min, as well as higher than ultrasound-assisted extraction where only 0.465 ± 0.006 mg/g was obtained at 300 W and 20 kHz for 45 min. The extraction kinetics were performed at different levels of process parameters by Peleg's model. Model constants and equilibrium concentration for different process parameters were predicted. Model validation was done by depicting predicted and experimental values from extracted TA. The obtained values of regression coefficient (R2 > 0.972) and root mean square deviation (RMSD < 0.218) indicated that this model has a good agreement with the experimental results. Novelty impact statement This work is the first to evaluate the effects of ultrasound frequency span a wide range from 20 to 84 kHz and other process parameters on the extraction of TA from PSPs by using an approach of WF-UAE that was based on a frequency search device with eight extraction tanks controlled by a computer. The application of WF-UAE technology could not only efficiently extract TA from PSPs, but also be promising for extracting active components from different natural materials in the industry.

Discovery of METTL3 Small Molecule Inhibitors by Virtual Screening of Natural Products.

N6-Methyladenosine (m6A) is the most prevalent mRNA modification in mammalian cells that is mainly catalyzed by the methyltransferase complex of methyltransferase-like 3 and methyltransferase-like 14 (METTL3-METTL14). Many lines of evidence suggest that METTL3 plays important roles in several diseases such as cancers and viral infection. In the present study, 1,042 natural products from commercially available sources were chosen to establish a screening library, and docking-based high-throughput screening was performed to discover potential METTL3 inhibitors. The selected compounds were then further validated by an in vitro methyltransferase inhibition assay in which m6A content was determined by LC-MS/MS. A cellular assay of the inhibition of m6A methylation was performed to determine the METTL3 inhibitory activity of the selected compound. CCK-8 assay was applied to evaluate the effects of the selected compound on tumor cell viability. Additionally, binding mode analysis, molecular dynamics (MD) simulation, and binding free energy analysis were performed to study the process and characteristics of inhibitor binding. Finally, quercetin was identified as a METTL3 inhibitor with an IC50 value of 2.73 μM. The cellular assay of m6A methylation inhibition showed that quercetin decreased m6A level in a dose-dependent manner in MIA PaCa-2 pancreatic cancer cells. CCK-8 assay showed quercetin efficiently inhibited the proliferation of MIA PaCa-2 and Huh7 tumor cells, with IC50 values 73.51 ± 11.22 μM and 99.97 ± 7.03 μM, respectively. Molecular docking studies revealed that quercetin filled the pocket of the adenosine moiety of SAM but not the pocket of the SAM methionine in the METTL3 protein, and hydrogen bonds, hydrophobic interactions, and pi-stacking were formed. The values of the root mean square deviation (RMSD), the root mean square fluctuations (RMSF), and binding free energy suggested that quercetin can efficiently bind to the pocket of the METTL3 protein and form a stable protein-ligand complex. The present study is the first to identify METTL3 inhibitors from natural products, thus providing a basis for subsequent research and facilitating the development of METTL3-targeting drugs for diseases.

Increasing the measurement accuracy for wave aberrations of an optical system using the intensity distribution of a focused light beam

Subject of study. A method for enhancing the measurement accuracy for wave aberrations of an optical system by using cross-section images of a focused light beam in the presence of the image’s amplitude distortions is described. Method. The measurement procedure includes determining the wave aberrations of the optical system individually for each of the beam cross-section images recorded at different sides from the focal plane and subsequently averaging the obtained wave aberrations. Main results. The utilized method for obtaining the wave aberrations of an optical system involves analysis and processing of the aberration-distorted intensity distributions in the cross-section images of a focused light beam that are recorded in a plane before and after the focal plane. Noticeably, the presence of intensity nonuniformities in the light beam cross-sections that do not result from the wave aberrations inevitably causes measurement errors. The effect of such amplitude noise on the measurement accuracy can be suppressed manifold by recording and processing an additional image of the beam cross-section positioned at a particularly selected distance on the opposite side to the focusing plane. This is followed by averaging the wave aberrations obtained for each of these images. If the amplitude and aberrational distortions of the intensity distribution have similar profiles in one of the recording planes, they are added, and they increase the degree of nonuniformity of the total intensity distribution. However, the profiles of the amplitude and aberrational distortions of the intensity distribution in the other plane are mutually opposite, which reduces the degree of distribution nonuniformity. This effect allows the measurement errors caused by amplitude noise to be compensated by arithmetically averaging the wave aberrations obtained individually for each image. We demonstrate that the variation in the measured values of the root mean square deviation of the wave front of the beam of up to 20%–30% from the individual measurements of the wave aberrations in the presence of noise can be reduced to several percent using the proposed method. Practical significance. Amplitude distortions in the images of the cross-sections of a beam that are not caused by aberrations are ubiquitous because they are present in, e.g., high-aperture, apodized, or off-axis optical systems. Measurement of the wave aberrations of such optical systems by the standard method using one image of a focused beam does not provide accurate results. The modification of this measurement technique proposed in this paper enables the extension of its application area to the aforementioned systems while maintaining its characteristic measurement accuracy at λ/20.

A reweighted l0-norm-constraint LMS algorithm for sparse system identification

The l0-norm-constraint algorithm is widely used in sparse system identification due to its attractive performance. However, the algorithm is sensitive to the tuning parameters and its convergence speed can be further improved due to the small attraction range of the zero attractor. This paper proposes a reweighted l0-norm-constraint Least Mean Square (l0-RLMS) algorithm which expands the attraction range of the zero attractor to accelerate the convergence with even lower mean-square deviation (MSD) value and lower sensitivity to the tuning parameters. The theoretical analysis of the proposed algorithm, along with numerical simulations and comparisons with the latest sparse algorithms, is carried out. The analysis and simulations show that the l0-RLMS algorithm has lower steady-state MSD, lower sensitivity of tuning parameters and lower complexity than the l0-norm-constraint algorithm.

Improving the methods for determining the index of quality of subsystem element interaction

It was proposed to improve the existing method of determining the quality of interaction of the elements of subsystems of the Machine Operator-Machining Center-Control Program for manufacturing parts (MO-MC-CP) system. This method combines estimates of social (machine operator), technical (machining center), and informational (control program for manufacturing parts) subsystems. Improvements were achieved through the use of four independent indices which are defined separately. One index takes into account single, double and triple interactions of integrated indicators where values of specific weight of weight coefficients depend on the sample size. The other three indices are a synergistic effect where the weight coefficients do not depend on the sample size. Therefore, the model of this index was modified at the expense of additional subsystems. Existing approaches to determining the indices are not focused on the assessment of the quality of interaction of the MO-MC-CP system, have software limitations, and work with limited sample sizes. With this in mind, it was decided to improve the existing tools of determining the quality indices of interaction to assess levels of interaction of the subsystem elements. The proposed software-implemented methods and the technology of index assessment improve the efficiency of the assessment of complex systems. Experimental verification has shown the superiority of interaction quality indices over those in the existing methods. A sign of efficiency is as follows: a smaller value of mean-square deviation of the proposed indices in comparison with the existing ones: S(ІQI1)=0.812; S(ІQI2)=0.271; S(ІQI3)=0.675; S(ІQI4)=0.57 and S(І)=0.947; S(І)=0.833; S(І)=0.594, respectively. The results obtained in the study of the interaction quality index are useful and important because they make it possible to better assess the interaction of subsystem elements and apply the proposed technology at industrial enterprises.

Calibration and Validation of AQUACROP and APSIM Models to Optimize Wheat Yield and Water Saving in Arid Regions

The APSIM-Wheat and AQUACROP models were calibrated for the Sakha 95 cultivar using phenological data, grain and biomass yield, and genetic parameters based on field observation. Various treatments of planting dates, irrigation, and fertilization were applied over the two successive winter growing seasons of 2019/2020 and 2020/2021. Both models simulated anthesis, maturity dates, grain yield, and aboveground biomass accurately with high performances (coefficient of determination, index of agreement greater than 0.8, and lower values of root mean square deviation) in most cases. The calibrated models were then employed to explore wheat yield and water productivity (WP) in response to irrigation and nitrogen fertilization applications. Scenario analyses indicated that water productivity and yield of wheat ranged from 1.2–2.0 kg m–3 and 6.8–8.7 t ha–1, respectively. Application of 0.8 from actual evapotranspiration and 120% from recommended nitrogen dose was the best-predicted scenario achieving the highest value of crop WP. Investigating the suitable option achieving the current wheat yield by farmers (7.4 t ha–1), models demonstrated that application of 1.4 from actual evapotranspiration with 80% of the recommended nitrogen dose was the best option to achieve this yield. At this point, predicted WP was low and recorded 1.5 kg m–3. Quantifying wheat yield in all districts of the studied area was also predicted using both models. APSIM-Wheat and AQUACROP can be used to drive the best management strategies in terms of N fertilizer and water regime for wheat under Egyptian conditions.