Error Bars Research Articles

Introducing Platinum Cryoaerogel As a Low Loading Cathode Catalyst in PEM Water Electrolysis

An important cost factor for polymer electrolyte membrane water electrolysers is precious metals as the catalyst layers. Therefore, reducing of the platinum loading on the cathode side and the iridium on the anode is essential to reduce the overall costs of hydrogen production. Cryoaerogels from noble metal nanoparticles are a suitable, yet unexplored material for use as a catalyst in water electrolysis. They combine high porosity and surface area with an excellent catalytic activity at low loadings of noble metal.[1] Recently, we have succeeded in producing a carbon-based gas diffusion electrode (GDE) coated with platinum cryoaerogel as the catalyst. The mechanical connection to the carbon underneath as well as maintaining a high protonic conductivity in contact to the Nafion membrane allowed the application to the water electrolysis cell. The manufacturing includes an oven treatment, whose temperature is particularly decisive for the structure of the cryoaerogel. Figure 1 left shows the polarization curves of the samples pyrolyzed at 300°C, 350°C and 500°C compared to a commercial GDE (platinum loading of 0.5 mg/cm²). All measurements are repeated three times and showed good reproducibility, as indicated by the error bars on the graph. Among the different temperatures, 300°C is the optimum for the pyrolysis process as it showed the lowest voltages. The catalytic performance of the different samples can be correlated to the micro-structure of the cryoaerogel layer represented by the SEM images and the electronic-structure of the platinum as shown by X-ray photoelectron spectroscopy (XPS). Although in figure 1 the performance of the cryoaerogel catalyst layers is not better than the commercial GDE, however, the platinum loading is significantly reduced by 70% (0.15 mg/cm2). Moreover, the reproducibility of the measurements proofs the possibility of using cryoaerogels in the full water electrolysis cell.[1] Müller, D., Zámbó, D., Dorfs, D., Bigall, N. C., Cryoaerogels and Cryohydrogels as Efficient Electrocatalysts. Small 2021, 17, 2007908. https://doi.org/10.1002/smll.202007908 Figure 1

Terahertz Transmission through a Gold Mirror or Electrode.

Hundreds of nanometer-thick metal layers are used as electrical conductors in various technologies and research fields. The intensity of the radiation transmitted by such devices is a small fraction and is often neglected. Here, it is shown that intense terahertz time-domain spectroscopy can probe the absolute electro-optical properties of a 100 nm thick gold sample in transmission geometry without the need to apply electrical contacts or handle wires. The terahertz conductivity of the metal film agrees with that obtained from standard contact measurements of the static component within the error bars. This experimental approach can help to quantify the electrical properties of opaque and conductive materials such as the composite electrodes used in photovoltaic or electrochemical applications, and in the quality control of metal films.

Targeting spectroscopic accuracy for dispersion bound systems from abinitio techniques: Translational eigenstates of Ne@C70.

We investigate the endofullerene system Ne@C70 by constructing a three-dimensional Potential Energy Surface (PES) describing the translational motion of the Ne atom. This is constructed from electronic structure calculations from a plethora of methods, including MP2, SCS-MP2, SOS-MP2, RPA@PBE, and C(HF)-RPA, which were previously used for He@C60 in Panchagnula et al. [J. Chem. Phys. 160, 104303 (2024)], alongside B86bPBE-25X-XDM and B86bPBE-50X-XDM. The reduction in symmetry moving from C60 to C70 introduces a double well potential along the anisotropic direction, which forms a test of the sensitivity and effectiveness of the electronic structure methods. The nuclear Hamiltonian is diagonalized using a symmetrized double minimum basis set outlined in Panchagnula and Thom [J. Chem. Phys. 159, 164308 (2023)], with translational energies having error bars ±1 and ±2 cm-1. We find no consistency between electronic structure methods as they find a range of barrier heights and minima positions of the double well and different translational eigenspectra, which also differ from the Lennard-Jones (LJ) PES given in Mandziuk and Bačić [J. Chem. Phys. 101, 2126-2140 (1994)]. We find that generating effective LJ parameters for each electronic structure method cannot reproduce the full PES nor recreate the eigenstates, and this suggests that the LJ form of the PES, while simple, may not be best suited to describe these systems. Even though MP2 and RPA@PBE performed best for He@C60, due to the lack of concordance between all electronic structure methods, we require more experimental data in order to properly validate the choice.

Enhancing User Perception of Reliability in Computer Vision: Uncertainty Visualization for Probability Distributions

Non-expert users often find it challenging to perceive the reliability of computer vision systems accurately. In human–computer decision-making applications, users’ perceptions of system reliability may deviate from the probabilistic characteristics. Intuitive visualization of system recognition results within probability distributions can serve to enhance interpretability and support cognitive processes. Different visualization formats may impact users’ reliability perceptions and cognitive abilities. This study first compared the mapping relationship between users’ perceived values of system recognition results and the actual probabilistic characteristics of the distribution when using density strips, violin plots, and error bars to visualize normal distributions. The findings indicate that when density strips are used for visualization, users’ perceptions align most closely with the probabilistic integrals, exhibiting the shortest response times and highest cognitive arousal. However, users’ perceptions often exceed the actual probability density, with an average coefficient of 2.53 times, unaffected by the form of uncertainty visualization. Conversely, this perceptual bias did not appear in triangular distributions and remained consistent across symmetric and asymmetric distributions. The results of this study contribute to a better understanding of user reliability perception for interaction designers, helping to improve uncertainty visualization and thereby mitigate perceptual biases and potential trust risks.

Energy flow of λ in Hořava-Lifshitz cosmology

Hořava-Lifshitz gravity has been proposed as a renormalizable and ghost-free quantum gravity model candidate with an anisotropic UV-scaling between space and time. We present here a cosmological background analysis of two different formulations of the theory, with particular focus on the running of the parameter λ. Using a large dataset consisting of cosmic microwave background data from , Pantheon+supernovae catalog, SH0ES Cepheid variable stars, baryon acoustic oscillations (BAO), cosmic chronometers, and gamma-ray bursts (GRB), we arrive at new bounds on the cosmological parameters, in particular λ, which runs logarithmically with energy and describes deviation from general relativity, which corresponds to λ=1 For the detailed balance scenario we arrive at the bound λ=1.0406±0.0023, and for beyond detailed balance the limit reads λ=1.0064±0.0002. We also study the influence of different datasets and priors, and we find that removing low-redshift data generally moves λ closer toward UV values, while simultaneously widening the error bars. In the detailed balance scenario, this effect is more noticeable, and without prior λ≥1 it takes on values that are significantly below unity. Published by the American Physical Society 2024

Spectral analysis of three hot subdwarf stars: EC 11481-2303, Feige 110, and PG 0909+276

Context. For the precise spectral analysis of hot stars, advanced stellar-atmosphere models that consider deviations from the local thermodynamic equilibrium are mandatory. This requires accurate atomic data to calculate all transition rates and occupation numbers for atomic levels in the considered model atoms, not only for a few prominent lines exhibited in an observation. The critical evaluation of atomic data is a challenge because it requires precise laboratory measurements. Ultraviolet spectroscopy of hot stars with high resolving power provide such “laboratory” spectra. Aims. We compare observed, isolated lines of the iron group (here calcium to nickel) with our synthetic line profiles to judge the accuracy of the respective oscillator strengths. This will verify them or yield individual correction values to improve the spectral analysis, that is the determination of, for example, effective temperature (Teff) and abundances. Methods. To minimize the error propagation from uncertainties in Teff, surface gravity (𝑔), and abundance determination, we start with a precise reanalysis of three hot subdwarf stars, namely EC 11481-2303, Feige 110, and PG0909+276. Then, we measure the abundances of the iron-group elements individually. Based on identified, isolated lines of these elements, we compare observation and models to measure their deviation in strength (equivalent width). Results. For EC 11481–2303 and Feige 110, we confirmed the previously determined Teff and log 𝑔 values within their error limits. For all three stars, we fine-tuned all metal abundances to achieve the best reproduction of the observation. For more than 450 isolated absorption lines of the iron group, we compared modeled and observed line strengths. Considering the uncertainty of the analysis and evaluation procedure, an upper limit for the uncertainty of the underlying atomic data was established. Conclusions. We selected strong, reliable isolated absorption lines, which we recommend to use as reference lines for abundance determinations in related objects.

Optimal constraints on Primordial non-Gaussianity with the eBOSS DR16 quasars in Fourier space

We present constraints on the amplitude of local Primordial Non-Gaussianities (PNG), f NL, using the quasar sample in the Sloan Digital Sky Survey IV extended Baryon Oscillation Spectroscopic Survey (eBOSS) Data Release 16 (DR16). We analyze the power spectrum monopole, testing for the presence of scale-dependent galaxy bias induced by local PNG. Our analysis makes use of optimal redshift weights that maximize the response of the quasar sample to the possible presence of non-zero PNG. We find -4 < f NL < 27 at 68% confidence level, which is among the strongest bounds with Large Scale Structure data. The optimal analysis reduces the error bar by ~10% compared to the standard one, but this improvement is lower than the one expected from previous forecasts. In addition, the larger volume of this dataset, when compared to previous releases of the eBOSS quasar catalog, does not always correspond to a reduction of the final uncertainty on local PNG. This could suggest the presence of still unknown systematic effects in the data.If the quasars have a lower response to local PNG, our optimal constraint becomes -23 < f NL < 21 at 68%, with an improvement of 30% over standardanalyses. We alsoshow how to use the optimal weights to put data-driven priors on the sample's response tolocal PNG.

Synthesis of an Ultra-high Hardness Nanostructured AlSi10Mg Alloy via A Hybrid Laser Powder Bed Fusion/High-Pressure Torsion Approach

The hybrid combination of laser powder bed fusion (L-PBF) and high-pressure torsion, respectively an additive manufacturing (AM) and severe plastic deformation (SPD) has recently emerged as an important field of study due to the ability to produce novel nanostructured metals/alloys with simultaneous enhancements in mechanical (hardness, yield and tensile strengths) and functional (corrosion and wear) performances. Pioneering studies on the hybrid L-PBF/HPT approach was focused on 316L stainless steel (316L SS) and AlCuMg alloys due to their widespread engineering applications. AlSi10Mg, an alloy widely used in the automotive industry is expected to benefit from this hybrid combination but has not been investigated before. Thus, this study aims to investigate the microstructural features and hardness of the nanostructured AlSi10Mg attained by the hybrid L-PBF/HPT technique via transmission electron microscopy (TEM) and Vickers microhardness (HV) measurements, respectively. The results showed novel microstructures, including nano-scale grain sizes (&lt; 200 nm), nano-sized Mg2Si precipitates (~200 nm), and dense dislocation networks. The average hardness value was determined as 230 ± 20 HV, homogeneously distributed throughout the disk surface as indicated by the low deviation (error bar). The microstructures of L-PBF/HPT-synthesised AlSi10Mg are different and significantly refined than conventionally cast AlSi10Mg, which contributed to the two- to four-fold hardness (typical HV values of as-cast AlSi10Mg ranges from 60 – 68 HV) increase via grain boundary and dislocation strengthening mechanisms.

Evidence-Based Certification of Quantum Dimensions.

Identifying a reasonably small Hilbert space that completely describes an unknown quantum state is crucial for efficient quantum information processing. We introduce a general dimension-certification protocol for both discrete and continuous variables that is fully evidence based, relying solely on the experimental data collected and no other unjustified assumptions whatsoever. Using the Bayesian concept of relative belief, we take the effective dimension of the state as the smallest one such that the posterior probability is larger than the prior, as dictated by the data. The posterior probabilities associated with the relative-belief ratios measure the strength of the evidence provide by these ratios so that we can assess whether there is weak or strong evidence in favor or against a particular dimension. Using experimental data from spectral-temporal and polarimetry measurements, we demonstrate how to correctly assign Bayesian plausible error bars for the obtained effective dimensions. This makes relative belief a conservative and easy-to-use model-selection method for any experiment.

ZTF SN Ia DR2: Peculiar velocities' impact on the Hubble diagram

Type Ia supernovae ( are used to determine the distance-redshift relation and build the Hubble diagram. Neglecting their host-galaxy peculiar velocities (PVs) may bias the measurement of cosmological parameters. The smaller the redshift, the larger the effect is. We used realistic simulations of observed by the Zwicky Transient Facility (ZTF) to investigate the effect of different methods of taking PVs into account. We studied the impact of neglecting galaxy PVs and their correlations in an analysis of the Hubble diagram. We find that it is necessary to use the PV full covariance matrix computed from the velocity power spectrum to take the sample variance into account. Considering the results we have obtained using simulations, we determine the PV systematic effects in the context of the ZTF SN Ia DR2 sample. We determine the PV impact on the intercept of the Hubble diagram, $a_B$, which is directly linked to the measurement of $H_0$. We show that not taking into account PVs and their correlations results in a shift in the $H_0$ value of about $1.0$ and a slight underestimation of the $H_0$ error bar.

High-Energy Reaction Dynamics of N3.

The atom-exchange and atomization dissociation dynamics for the N(4S) + N2(1Σg+) reaction are studied using a reproducing kernel Hilbert space (RKHS)-based, global potential energy surface (PES) at the MRCI-F12/aug-cc-pVTZ-F12 level of theory (MRCI, multireference configuration interaction). For the atom exchange reaction (NANB + NC → NANC + NB), computed thermal rates and their temperature dependence from quasi-classical trajectory (QCT) simulations agree to within error bars with the available experiments. Companion QCT simulations using a recently published CASPT2-based PES confirm these findings. For the atomization reaction, leading to three N(4S) atoms, the computed rates from the RKHS-PES overestimate the experimentally reported rates by 1 order of magnitude, whereas those from the permutationally invariant polynomial (PIP)-PES agree favorably, and the T dependence of both computations is consistent with the experiment. These differences can be traced back to the different methods and basis sets used. The lifetime of the metastable N3 molecule is estimated to be ∼200 fs depending on the initial state of the reactants. Finally, neural-network-based exhaustive state-to-distribution models are presented using both PESs for the atom exchange reaction. These models will be instrumental for a broader exploration of the reaction dynamics of air.

Predissociation-based measurements of bond dissociation energies: US2, OUS, and USe.

The uranium-containing molecules US2, OUS, and USe have been investigated using a pulsed laser ablation supersonic beam molecular source with time-of-flight mass spectrometric detection. Spectra have been recorded using the resonant two-photon ionization method over the spectroscopic range from 277 to 238nm. These species have a myriad of excited electronic states in this spectroscopic region, leading to spectra that are highly congested and appear quasicontinuous. Sharp predissociation thresholds are observed, allowing precise bond dissociation energies to be measured. In the case of the triatomic molecules, it was necessary to use one laser for excitation and a delayed laser for ionization in order to observe a sharp predissociation threshold that allowed a precise bond dissociation energy to be measured. The resulting thermochemical values are D0(SU-S) = 4.910 ± 0.003eV, D0(OU-S) = 5.035 ± 0.004eV, and D0(USe) = 4.609 ± 0.009eV. These results provide the first measurement of D0(USe) and reduce the error limits in the previous values of D0(SU-S) and D0(OU-S) by a factor of more than 70.

Peculiarities of the shape and size of the mandible and the lower dentition with taking into account gender and craniotype

The aim of the study: establishment of actual intravital craniometric characteristics of the shape and dimensions of the mandible and lower dentition of an adult person depending on gender and craniotype. Research materials and methods: the work used dry bone preparations of whole or fragmented human skulls of both sexes in the amount of 39 units, from the collection of the Department of Human Anatomy of the Kharkiv National Medical University, and the results of CT studies of the head of adult people without existing bone tissue pathologies, totaling 85 observations. The basis of establishing a craniotype is the principle of calculating the general facial or facial index, which allows classifying anatomical objects according to the shape of the head structure. Research results: the straight length of the mandible in adult leptoprosops males is from 88.5 mm to 102.4 mm, for women - from 86.3 mm to 100.7 mm; in mesoprosops men, this parameter gradually decreases to the level - from 81.3 mm to 95.7 mm, in women - from 80.7 mm to 94.9 mm; in euryprosops, the index is the smallest and ranges from 79.7 mm to 91.5 mm in males and from 78.5 mm to 90.8 mm in females. The opposite trend with significant ranges of variation is established for the angular width of the bone. Thus, in male leptoprosops, this parameter was determined from 84.6 mm to 97.5 mm, in female representatives - from 83.6 mm to 96.3 mm; in mesoprosops men, it increased from 89.1 mm to 105.3 mm, in women - from 87.9 mm to 103.1 mm; in euryprosops, regardless of sex, it reached its peak values, from 94.5 mm to 116.1 mm and from 92.7 mm to 114.1 mm, respectively. The height of the mandibular body also showed a certain dependence on the type of skull structure, in leptoprosops men it tended to the highest values ​​and was fixed at the level from 29.1 mm to 38.9 mm, as well as in women - from 27.5 mm to 37.8 mm; at the same time, in mesoprosops men, the size decreased from 25.9 mm to 36.3 mm, in women, in turn, from 24.6 mm to 35.1 mm; in euryprosops men, this parameter ranged from 22.3 mm to 33.1 mm, and next to women - from 21.9 mm to 31.9 mm, it was at the level of the lowest indicators. When analyzing such a complex and multidirectional parameter as the arch of the mandible, it was also possible to obtain a characteristic of its dependence on the type of structure of the facial department of the skull. It was established that the range with the smallest values ​​of the length of the arc is characteristic of leptoprosops, ranging from 135.8 mm to 149.4 mm in males and from 133.5 mm to 147.3 mm in females; average indices are characteristic of men - from 139.1 mm to 154.6 mm and women - from 136.4 mm to 151.2 mm with a mesoprosopic craniotype; in euryprosops of both sexes, the index tends to the greatest values ​​at the level of 141.2 mm to 158.3 mm and from 139.7 mm to 155.7 mm, respectively. Conclusions: the main craniometric parameters of the mandible are significantly dependent on the type of structure of the facial department of the skull. Thus, the leptoprosopic craniotype is characterized by maximum values ​​of longitudinal and height dimensions with minimal indicators of width and arc length. Mesoprosops are characterized by the definition of intermediate, averaged values ​​equidistant from marginal, terminal forms. In representatives with the euryprosopic type of skull structure, a significant decrease in the length and height of the jaw with a significant increase, up to the maximum values, width and length of the arch was observed. At the same time, unlike leptoprosops, which had a shortened and pointed arch, in euryprosops, the arch tended to be smoothed and lengthened. The assessment by sex leads to the fact that all sizes of the lower jaw predominate in men, but, nevertheless, a certain number of differences in indicators were within the limits of statistical error, which does not allow making absolute conclusions in this matter

Elemental composition of &lt;i&gt;Vaccinium vitis-idaea&lt;/i&gt; и &lt;i&gt;V. myrtillus&lt;/i&gt; (Ercaceae) leaves in green moss pine forests under aerotechnogenic pollution in the Komi Republic

The paper aims at the impact of aerotechnogenic emissions from the largest in the European North pulp and paper production enterprise, namely JSC «Syktyvkar Timber Processing Complex», on the elemental composition (N, S, C, P, K, Ca, Mg, Na, Al, Fe, Mn) of lingonberry and blueberry leaves as the dominant dwarf shrubs in green moss pine forests. The leaves of blueberry and lingonberry growing in pine stands both in the background and contaminated areas were identified to have similar average values of the mass fraction of ash elements in 2009. The content of ash elements in the leaves of dwarf shrubs from the background pine forests was higher than that in leaves collected from the impact zone in 2018. The average values of the mass fraction of ash elements in blueberry leaves were found to access those in lingonberry leaves by 1,5 time both in the background and contaminated areas. There was no regular change in the content of elements in leaves of dwarf shrubs with distance from the source of emission. The differences in the sulfur content in leaves of dwarf shrubs for 2009 and 2018 were within the error limits. No significant differences were found in the values of the mass fraction of nitrogen in blueberry and lingonberry leaves for pine stands located at different distances from the emission source. The nitrogen content in lingonberry leaves was significantly lower than that in blueberry leaves for both observation periods. There was no significant difference in the total nitrogen content in blueberry and lingonberry leaves between 2009 and 2018.

Distributed safe formation tracking control of multiquadcopter systems using barrier Lyapunov function.

Coordinating the movements of a robotic fleet using consensus-based techniques is an important problem in achieving the desired goal of a specific task. Although most available techniques developed for consensus-based control ignore the collision of robots in the transient phase, they are either computationally expensive or cannot be applied in environments with dynamic obstacles. Therefore, we propose a new distributed collision-free formation tracking control scheme for multiquadcopter systems by exploiting the properties of the barrier Lyapunov function (BLF). Accordingly, the problem is formulated in a backstepping setting, and a distributed control law that guarantees collision-free formation tracking of the quads is derived. In other words, the problems of both tracking and interagent collision avoidance with a predefined accuracy are formulated using the proposed BLF for position subsystems, and the controllers are designed through augmentation of a quadratic Lyapunov function. Owing to the underactuated nature of the quadcopter system, virtual control inputs are considered for the translational (x and y axes) subsystems that are then used to generate the desired values for the roll and pitch angles for the attitude control subsystem. This provides a hierarchical controller structure for each quadcopter. The attitude controller is designed for each quadcopter locally by taking into account a predetermined error limit by another BLF. Finally, simulation results from the MATLAB-Simulink environment are provided to show the accuracy of the proposed method. A numerical comparison with an optimization-based technique is also provided to prove the superiority of the proposed method in terms of the computational cost, steady-state error, and response time.

A Comprehensive Physiologically Based Pharmacokinetic Model for Predicting Vildagliptin Pharmacokinetics: Insights into Dosing in Renal Impairment.

Physiologically based pharmacokinetic (PBPK) modeling is of great importance in the field of medicine. This study aims to construct a PBPK model, which can provide reliable drug pharmacokinetic (PK) predictions in both healthy and chronic kidney disease (CKD) subjects. To do so, firstly a review of the literature was thoroughly conducted and the PK information of vildagliptin was collected. PBPK modeling software, PK-Sim®, was then used to build and assess the IV, oral, and drug-specific models. Next, the average fold error, visual predictive checks, and predicted/observed ratios were used for the assessment of the robustness of the model for all the essential PK parameters. This evaluation demonstrated that all PK parameters were within an acceptable limit of error, i.e., 2 fold. Also to display the influence of CKD on the total and unbound AUC (the area under the plasma concentration-time curve) and to make modifications in dose, the analysis results of the model on this aspect were further examined. This PBPK model has successfully depicted the variations of PK of vildagliptin in healthy subjects and patients with CKD, which can be useful for medical practitioners in dosage optimization in renal disease patients.

Relativistic coupled-cluster simulation of the kinetics of the hydrolysis of uranium hexafluoride

Uranium hexafluoride ( UF 6 ) is used ubiquitously in the nuclear fuel cycle. Its spontaneous hydrolysis in the presence of atmospheric moisture is well known but the associated reaction mechanism is poorly understood. Here a computational study was undertaken with the aim of characterizing the rate-limiting step of the hydrolysis of UF 6 under dry conditions. Toward this end, we began by examining the convergence of various energy contributions to the atomization enthalpy ( Δ H at ) of UF 6 and its hydrolysis product, UO 2 F 2 . This enabled a refinement of our previous composite method, resulting in a composite method with improved accuracy that also scales well by leveraging existing massively-parallel codes. We find that extremely high levels of theory are required to obtain Δ H at within experimental error bars, in agreement with the literature. Having calibrated our composite scheme, we proceed to investigate approximations appropriate for computing accurate binding energies and barrier heights on the potential energy surface governing the hydrolysis of UF 6 . In combination with high-accuracy relative energies, a master equation approach is used to generate rate constants, and comparisons are made with recent measurements [Richards et al., RSC Adv., 2020, 10, 34729]. Based on kinetic and equilibrium arguments, we conclude that the hydrolysis of U F 6 , when proceeding under very dry conditions, is unlikely to be initiated via U F 6 + H 2 O → UF 5 OH + HF type reactions. Finally, computed equilibrium constants and rate coefficients are tabulated for the temperature range 300–1800 K.

Evaluation of artificial neurocomputing algorithms and their metacognitive robustness in predictive modeling of fuel consumption rates during tillage

Artificial intelligence (AI) requires complex neurocomputing algorithms (NCAs) for robustness in predictive modeling. Since 1990, a plethora of NCAs have evolved, challenging selection of the most intelligent and error-tolerant model for predicting fuel consumption rate (ØFuel) in tillage. This study adopted 12 recent NCAs in modeling 72 neurocomputing architectures and evaluated their metacognitive robustness in predicting ØFuel using 80 tillage datasets. These included Levenberg-Marquardt (trainlm), Quasi-newton (trainbfg), Powell-Beale conjugate gradient (traincgb), Scaled conjugate gradient (trainscg), Fletcher-reeves conjugate gradient (traincgf), Polak-ribiére conjugate gradient (traincgp), Onestep secant (trainoss), Bayesian regularization (trainbr), Resilient backpropagation (trainrp), Gradient descent (traingd), Learning rate gradient descent (traingdx) and Gradient descent momentum (traingdm). Tillage variables were sequentially subjected to NCA architectures learning on logsig, Purelin, and tansig neuro-activation functions, targeting 1000 epochs. Neuro-cognitive performance was evaluated through broad multi-criteria of regressed neuron input–output functions using heuristic and accuracy metrics, i.e., training time (t), number of hidden layers (NL), and neurons (Nn), optimal epoch (Eopt), Coefficient of correlation (R) and determination (R2), Mean square error (MSE), Root mean square error (RMSE), Mean absolute error (MAE), Mean absolute percentage error (MAPE), Sum square error (SSE), Prediction scatter (Tscatter), Coefficient of variation (CV) and Prediction accuracy (PA). Prediction reliability and robustness were evaluated using a20-index (a20), Willmott’s index of agreement (IOA), Index of scatter (IOS), Variance accounted for (VAF), Performance index (PI), Total score rank (ξtotal), Sensitivity index (SAij) and Anderson-Darling (AD) test. Results indicated that varying NL and Nn did not correspond with t, Eopt and PA but only occurred in single-layered trainbr and double-layered trainlm. Although PA increased at reduced convergence error limits, relationships among Eopt, t, and PA were unclear. Single-layered trainbr (14-20-1) outperformed all NCAs with R (0.9993), R2 (0.9986), MSE (6.34e-06), RMSE (0.0025), MAE (0.003), MAPE (1.4e-06), SSE (8e-04), R2All (0.9998) Tvalue (1.0), CV (3.232 %) and PA (99.81 %). However, trainlm (14-20-10-1) most accurately modeled double-layered architectures i.e. R (0.9932), R2 (0.9864), MSE (7.4e-05), RMSE (0.009), MAE (0.004), MAPE (0.003), SSE (0.003), R2All (0.9929), Tvalue (0.9998), CV (3.212 %) and PA (97.8 %). Nonetheless, trainbr (14-20-1) achieved the best reliability metrics of a20 (100 %), VAF (99.98 %), IOA (1.00), PI (1.9971), IOS (0.0115), ξtotal (284) and AD-test (2.6852). Sensitivity analysis revealed that tractive force had the most significant influence on ØFuel while tire inflation pressure had the least. Learning on transig neuro-activation function in single-layered neural network, metacognitive robustness of trainbr is superiorly merited for predicting ØFuel during tillage.

Utilizing compositions of zircon and apatite for prospecting of Cu-Mo-Auporphyry mineralization in the Pekinsky and Tessemsky granitoid massifs of the Taimyr-Severozemelskaya folded area

Research subject. The Tessemsky granite massif is located in the North Taimyr tectonic zone, surrounded by Cambrian rocks. The Pekinsky granite massif is located within the Central Taimyr zone, surrounded by metamorphosed Proterozoic rocks. Aim. To develop a methodology for using the composition of accessory granitoid minerals when prospecting Cu-Mo-Au-porphyry mineralization on the example of the Pekinsky and Tessemsky granitoid massifs of the Taimyr Peninsula. Materials and methods. Accessory zircon and apatite contained in two granitoid samples from the Pekinsky massif (P1, P2) and two granitoid samples from the Tessemsky massif (T2, T3) were studied. Their mineral composition was examined using an EPMA Cameca SX100 instrument. The element content in minerals was determined by LA-ICPMS using an NexION 300S instrument equipped with an NWR 213 attachment. Results. Most of the zircons from the Pekinsky and Tessemsky massifs were formed at T &lt; 738°C in oxidized magma with ΔFMQ of 0.6–2.6, which is a favorable sign for the identification of Cu-Mo-Au-porphyry mineralization. Zircons are characterized by elevated (Eu/Eu*)Y and (Ce/Nd)n/Y ratios, which is also a favorable, though not a strongly reliable, sign for identifying porphyry mineralization. The Eu/Eu* and Sr/Y ratios in the apatites from the Tessemsky massif are higher than those in the apatites from the Pekinsky massif. The rock compositions of both massifs fall within the fields of adakites on the classification diagrams. The estimates of oxygen fugacity (logfO2) calculated from Mn in apatites for four samples agree well within the error limits. Conclusion. Specific features of using the composition of accessory minerals (zircon and apatite) for prospecting the Cu-Mo-Au-porphyry mineralization associated with granitoids were considered. Accessory indicator minerals can be used to rank granitoid massifs in order to assess their ore content. The example of two granite intrusions of the Taimyr Peninsula made it was possible to show that the Tessemsky massif is more promising for the discovery of associated Cu-Mo-Auporphyry mineralization than the Pekinsky massif.

Assessing pH-Dependent Conformational Changes in the Fusion Peptide Proximal Region of the SARS-CoV-2 Spike Glycoprotein.

One of the entry mechanisms of the SARS-CoV-2 coronavirus into host cells involves endosomal acidification. It has been proposed that under acidic conditions, the fusion peptide proximal region (FPPR) of the SARS-CoV-2 spike glycoprotein acts as a pH-dependent switch, modulating immune response accessibility by influencing the positioning of the receptor binding domain (RBD). This would provide indirect coupling of RBD opening to the environmental pH. Here, we explored this possible pH-dependent conformational equilibrium of the FPPR within the SARS-CoV-2 spike glycoprotein. We analyzed hundreds of experimentally determined spike structures from the Protein Data Bank and carried out pH-replica exchange molecular dynamics to explore the extent to which the FPPR conformation depends on pH and the positioning of the RBD. A meta-analysis of experimental structures identified alternate conformations of the FPPR among structures in which this flexible regions was resolved. However, the results did not support a correlation between the FPPR conformation and either RBD position or the reported pH of the cryo-EM experiment. We calculated pKa values for titratable side chains in the FPPR region using PDB structures, but these pKa values showed large differences between alternate PDB structures that otherwise adopt the same FPPR conformation type. This hampers the comparison of pKa values in different FPPR conformations to rationalize a pH-dependent conformational change. We supplemented these PDB-based analyses with all-atom simulations and used constant-pH replica exchange molecular dynamics to estimate pKa values in the context of flexibility and explicit water. The resulting titration curves show good reproducibility between simulations, but they also suggest that the titration curves of the different FPPR conformations are the same within the error bars. In summary, we were unable to find evidence supporting the previously published hypothesis of an FPPR pH-dependent equilibrium: neither from existing experimental data nor from constant-pH MD simulations. The study underscores the complexity of the spike system and opens avenues for further exploration into the interplay between pH and SARS-CoV-2 viral entry mechanisms.