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At least 649 records · Page 36

Performance study of a novel dew point evaporative cooler in the climate of central Europe using building simulation tools

This paper presents the performance research of a hybrid air conditioning system (System II) equipped with novel dew point evaporative cooler (DPIEC) for a retail building located in temperate climatic conditions. The new cooler has a dedicated, adaptable structure that maximizes its performance in the climate conditions of central Europe. The unit can operate as a typical regenerative air cooler when outdoor air is drier than indoor air, it can operate as a counter-flow heat recovery unit when indoor conditions are more dry than outdoor and it can operate as a combination of both arrangements. The year-round, hourly-stepped building energy simulations were carried-out using a prognostic tool of energy consumption. The novel dew point evaporative cooler application potential was established using the black-box model based on regression equations was established based on experimental tests on a prototype of novel DPIEC. The hybrid system operation was compared to the typical air handling unit equipped with a standard energy wheel for heat recovery (System I). Presented research shows that DPIEC can cover about 95% of total cooling loads while the energy wheel covers only 9% of total cooling load. System II allows us to save 65% of seasonal electricity consumption comparing to System I. It comes from the fact that during most of the cooling season DPIEC is in operation and it covers most of the cooling loads without the need to switch the chilled water system.

Air conditioning↗

Physics-Informed Gaussian Process Regression for States Estimation and Forecasting in Power Grids

Real-time state estimation and forecasting are critical for the efficient operation of power grids. In this paper, a physics-informed Gaussian process regression (PhI-GPR) method is presented and used for forecasting and estimating the phase angle, angular speed, and wind mechanical power of a three-generator power grid system using sparse measurements. In standard data-driven Gaussian process regression (GPR), parameterized models for the prior statistics are fit by maximizing the marginal likelihood of observed data. In the PhI-GPR method, we propose to compute the prior statistics offline by solving stochastic differential equations (SDEs) governing the power grid dynamics. The short-term forecast of a power grid system dominated by wind generation is complicated by the stochastic nature of the wind and the resulting uncertainty in wind mechanical power. Here, we assume that the power grid dynamics are governed by swing equations, with the wind mechanical power fluctuating randomly in time. We solve these equations for the mean and covariances of the power grid states using the Monte Carlo simulation method. We demonstrate that the proposed PhI-GPR method can accurately forecast and estimate observed and unobserved states. For the considered problem, PhI-GPR has computational advantages over the ensemble Kalman filter (EnKF) method: In PhI-GPR, ensembles are computed offline and independently of the data acquisition process, whereas for EnFK, ensembles are computed online with data acquisition, rendering real-time forecast more challenging. We also demonstrate that the PhI-GPR forecast is more accurate than the EnKF forecast when the random mechanical wind power is non-Markovian. In contrast, the two methods produce similar forecasts for the Markovian mechanical wind power. For observed states, we show that PhI-GPR provides a forecast comparable to the standard data-driven GPR; both forecasts are significantly more accurate than the autoregressive integrated moving average (ARIMA) forecast. We also show that the ARIMA forecast is more sensitive to observation frequency and measurement errors than the PhI-GPR forecast.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Unique contributions of chlorophyll and nitrogen to predict crop photosynthetic capacity from leaf spectroscopy

The photosynthetic capacity or the CO 2 -saturated photosynthetic rate (Vmax), chlorophyll, and nitrogen are closely linked leaf traits that determine C 4 crop photosynthesis and yield. Accurate, timely, rapid, and non-destructive approaches to predict leaf photosynthetic traits from hyperspectral reflectance are urgently needed for high-throughput crop monitoring to ensure food and bioenergy security. Therefore, this study thoroughly evaluated the state-of-the-art physically based radiative transfer models (RTMs), data-driven partial least squares regression (PLSR), and generalized PLSR (gPLSR) models to estimate leaf traits from leaf-clip hyperspectral reflectance, which was collected from maize (Zea mays L.) bioenergy plots with diverse genotypes, growth stages, treatments with nitrogen fertilizers, and ozone stresses in three growing seasons. The results show that leaf RTMs considering bidirectional effects can give accurate estimates of chlorophyll content (Pearson correlation r=0.95), while gPLSR enabled retrieval of leaf nitrogen concentration (r=0.85). Using PLSR with field measurements for training, the cross-validation indicates that V max can be well predicted from spectra (r=0.81). Here, the integration of chlorophyll content (strongly related to visible spectra) and nitrogen concentration (linked to shortwave infrared signals) can provide better predictions of V max (r=0.71) than only using either chlorophyll or nitrogen individually. This study highlights that leaf chlorophyll content and nitrogen concentration have key and unique contributions to V max prediction.

59 BASIC BIOLOGICAL SCIENCES↗

A machine learning approach to fracture mechanics problems

Analytical and empirical solutions to engineering problems are usually preferred because of their convenience in applications. However, they are not always accessible in complex problems. A new class of solutions, based on machine learning (ML) models such as regression trees and neural networks (NNs), are proposed and their feasibility and value are demonstrated through the analysis of fracture toughness measurements. It is found that both solutions based on regression trees and NNs can provide accurate results for the specific problem, but NN-based solutions outperform regression-tree-based solutions in terms of their simplicity. Here this example demonstrates that ML solutions are a major improvement over analytical and empirical solutions in terms of both reliable functionality and rapid deployment. When analytical solutions are not available, the use of ML solutions can overcome the limitations of empirical solutions and substantially change the way that engineering problems are solved.

36 MATERIALS SCIENCE↗

PyOECP: A flexible open-source software library for estimating and modeling the complex permittivity based on the open-ended coaxial probe (OECP) technique

Here, we present PyOECP, a Python-based flexible open-source software for estimating and modeling the complex permittivity obtained from the open-ended coaxial probe (OECP) technique. The transformation of the measured reflection coefficient to complex permittivity is performed based on three different methods. The software library contains the dielectric spectra of common reference liquids, which can be used to transform the reflection coefficient into the dielectric spectra. Several Python routines that are commonly employed (e.g., SciPy and NumPy) in the field of science and engineering are required only so that the users can alter the software structure depending on their needs. The modeling algorithm exploits the Markov Chain Monte Carlo method for the data regression. The discrete relaxation models can be built by a proper combination of well-known relaxation models. In addition to these models, electrode polarization, a typical measurement artifact for interpreting dielectric spectra, can be incorporated into the modeling algorithm. A continuous relaxation model, which solves the Fredholm integral equation of the first kind (a mathematically ill-posed problem), is also included. This open-source software enables users to freely adjust the physical parameters to obtain physical insight into their materials under test and will be consistently updated for more accurate measurement and interpretation of dielectric spectra in an automated manner. This work describes the theoretical and mathematical background of the software, lays out the workflow, and validates the software functionality based on both synthetic and empirical data included in the software.

97 MATHEMATICS AND COMPUTING↗

Differing behavioral changes in crayfish and bluegill under short- and long-chain PFAS exposures: Field study in Northern Michigan, USA

The emergent contaminant family, per- and poly-fluorinated alkyl substances (PFAS) has gained research attention due to their widespread detection and stability within the environment. Despite the growing amount of research on perfluorooctanesulfonic acid (PFOS) and perfluoro-n-octanoic acid (PFOA) in aquatic organisms, investigations detailing behavioral and physiological effects of aquatic organisms exposed to a mixture of PFAS analytes in the wild have been limited. The objective of this study was to evaluate the potential behavioral and histological effects of environmental exposure to PFAS compounds within multiple trophic levels of aquatic ecosystems. The current study investigates effects of environmentally relevant PFAS concentration exposures in crayfish (Faxonius immunis, F. rusticus, F. virilis) and bluegill (Lepomis macrochirus) sourced from four water bodies in Northern Michigan. Antipredator response and foraging behavioral assays were used to investigate potential effects on crayfish; a swimming speed behavioral assay and liver and gill histology analysis were used to investigate potential effects on fish. Linear mixed model and multiple regression analyses resulted in significant relationships between tissue accumulation levels of long chain PFAS compounds and crayfish foraging and fish critical swimming speed responses. Crayfish foraging decreased and fish critical swim speeds increased with PFAS exposure which may lead to energetic and population concerns. Antipredator response in crayfish and liver and gill histology in fish were not significantly related to PFAS tissue or water concentrations. The sensitivity of crayfish and bluegill behavior contributes to the growing body of research regarding the differential toxicity of short-chain and long-chain PFAS compounds. The sensitivity of some aquatic organism behaviors to PFAS accumulated in tissue may have implications for PFAS transfer and alterations to ecosystem functioning; based on the results of this field study, further laboratory research is recommended to further evaluate these relationships.

59 BASIC BIOLOGICAL SCIENCES↗

Influence of particle size on NIR spectroscopic characterization of sorghum biomass for the biofuel industry

NIR spectroscopy is a rapid and accurate green technology for high-throughput biomass characterization, including sorghum (Sorghum bicolor), a promising energy crop for the biofuel industry. This study assessed the influence of particle size on NIR spectroscopic analysis (wavelength range: 867–2535 nm) of sorghum biomass composition. Grown under field conditions, a total of 113 types of genetically diverse sorghum accessions were dried, ground, and sieved (<250, 250–600, 600–850, and > 850 µm particle size) for developing partial least square regression (PLSR) prediction models for moisture, ash, extractive, glucan, xylan, acid-soluble lignin (ASL), acid-insoluble lignin (AIL), and total lignin (ASL + AIL). Overall, smaller particle sizes provided better model performance, while no single particle size provided the best performance for all the selected components. With only 9 selected bands and 4 latent variables (LVs), the best PLSR model was obtained for moisture with particle size of 600–850 µm with the square root of the coefficient of determination (R) of 0.85, the ratio of prediction to deviation (RPD) of 2.2, and the root mean square error (RMSE) of 0.46 % in external validation. Similar model performances were also obtained for ash, extractive, glucan, and xylan. This study showed that size reduction could effectively improve NIR spectroscopic analysis for lipid-producing sorghum biomass for the biofuel industry.

09 BIOMASS FUELS↗

Predicting measures of soil health using the microbiome and supervised machine learning

Soil health encompasses a range of biological, chemical, and physical soil properties that sustain the commercial and ecological value of agroecosystems. Monitoring soil health requires a comprehensive set of diagnostics that can be cost-prohibitive for routine analyses. The soil microbiome provides a rich source of information about soil properties, which can be assayed in a high-throughput, cost-effective way. We evaluated the accuracy of random forest (RF) and support vector machine (SVM) regression and classification models in predicting 12 measures of soil health, tillage status, and soil texture from 16S rRNA gene amplicon data with an operationally relevant sample set. We validated the efficacy of the best performing models against independent datasets and also tested best practices for processing microbiome data for use in machine learning. Soil health metrics could be predicted from microbiome data with the best models achieving a Kappa value of ~0.65, for categorical assessments, and a R2 value of ~0.8, for numerical scores. Biological health ratings were better predicted than chemical or physical ratings. Validation with independent datasets revealed that models had general predictive value for soil properties, including yield. The ecological profiles of several taxa important for model accuracy matched the observed relationships with soil health, including Pyrinomonadaceae, Nitrososphaeraceae, and Candidatus Udeaobacter. Models trained at the highest taxonomic resolution proved most accurate, with losses in accuracy resulting from rarefying, sparsity filtering, and aggregating at higher taxonomic ranks. Furthermore, our study provides the groundwork for developing scalable technology to use microbiome-based diagnostics for the assessment of soil health.

16S rRNA gene↗

Machine Learning Screening of Metal-Ion Battery Electrode Materials

Here, in this work we present deep neural network regression machine learning models (ML) for predicting the average voltage and the percentage change in volume of battery electrodes upon charging and discharging with metal ions. Our models exhibit good performance as measured by the average mean absolute error obtained from a 10-fold cross-validation as well as on independent test sets. We further assess the robustness our ML models by investigating their screening potential beyond the training database. We produce novel Na-ion electrodes by systematically replacing Li-ions in the original database by Na-ions, and then selecting a set of 22 electrodes that exhibit a good performance in energy density as well as small volume variations upon charging and discharging, as predicted by the machine learning model. The ML predictions for these new materials are then compared to quantum-mechanics based calculations. Our results reaffirm the significant role of machine learning techniques in the exploration of materials for battery applications.

,electrode volume change↗

Ripening of Rh Nanoparticle Catalysts in Reverse Water–Gas Shift via a Data-Driven Model Combining Physics, Theory, and Experiment

Degradation via sintering is an ongoing challenge that impedes the broad commercial success of supported metallic nanoparticle catalysts. To mitigate degradation via informed catalyst design and process operations, here we aim to disambiguate the underlying mechanisms of sintering by combining theory and experiment in a quantitative framework. While mechanistic sintering models exist, they only model a single sintering pathway, even though multiple sintering mechanisms can occur simultaneously or dominate at different stages of the process. Data-driven machine learning models have emerged as a means to represent complex processes through data regression. However, machine learning models have very large data needs and lack mechanistic insights due to their black-box encoding. To develop an interpretive model of catalyst degradation via sintering, we constructed a hybrid model combining mechanistic “physics-based” models and data-driven methods to obtain both reliable predictions and mechanistic insights regarding experimentally observed sintering phenomena. Focusing on nanoparticle sintering in the Rh–TiO 2 catalyst for the reverse water–gas shift (RWGS) reaction, the hybrid model couples a mechanistic term for Ostwald ripening with energy values calculated via density functional theory (DFT) with a parametric, data-driven discrepancy function term for unmodeled mechanisms. The hybrid model is trained using Bayesian inference with data collected from small-angle X-ray scattering (SAXS) in situ experiments wherein average nanoparticle diameter versus time was measured at three relevant operating temperatures. The calibrated hybrid model results show that an Ostwald ripening-only model parameterized with fixed DFT energies does not fully capture the time and temperature dependence of the SAXS-observed sintering kinetics, and that an additional functional contribution, or DFT energy calibration, is required to reconcile simulation and experiment. Analysis of the hybrid-model error confirms that the hybrid model outperforms both the purely mechanistic and purely data-driven alternatives in terms of expected predictive accuracy for time-evolving average particle sizes. Furthermore, the results support the hypothesis that the Ostwald ripening mechanism is less important for explaining the sintering phenomena as operating temperature increases under an assumed fixed DFT parameterization. This could be explained in one of two ways: either latent, unmodeled sintering mechanisms dominate at higher temperatures, or the DFT uncertainty increases with temperature. The proposed modeling approach directly links theory to experiments and simulations via a statistical hybrid modeling framework and can be extended to other catalytic systems to improve predictive models and mechanistic understanding.

Bayesian hybrid modeling↗

Emerging opportunities for hybrid perovskite solar cells using machine learning

While there are several bottlenecks in hybrid organic–inorganic perovskite (HOIP) solar cell production steps, including composition screening, fabrication, material stability, and device performance, machine learning approaches have begun to tackle each of these issues in recent years. Different algorithms have successfully been adopted to solve the unique problems at each step of HOIP development. Specifically, high-throughput experimentation produces vast amount of training data required to effectively implement machine learning methods. Here, we present an overview of machine learning models, including linear regression, neural networks, deep learning, and statistical forecasting. Experimental examples from the literature, where machine learning is applied to HOIP composition screening, thin film fabrication, thin film characterization, and full device testing, are discussed. These paradigms give insights into the future of HOIP solar cell research. As databases expand and computational power improves, increasingly accurate predictions of the HOIP behavior are becoming possible.

Hering, Abigail R. (ORCID:0000000270806953)↗

Dynamic Transcriptomic and Phosphoproteomic Analysis During Cell Wall Stress in Aspergillus nidulans

The fungal cell-wall integrity signaling (CWIS) pathway regulates cellular response to environmental stress to enable wall repair and resumption of normal growth. This complex, interconnected, pathway has been only partially characterized in filamentous fungi. To better understand the dynamic cellular response to wall perturbation, a β-glucan synthase inhibitor (micafungin) was added to a growing A. nidulans shake-flask culture. From this flask, transcriptomic and phosphoproteomic data were acquired over 10 and 120 min, respectively. To differentiate statistically-significant dynamic behavior from noise, a multivariate adaptive regression splines (MARS) model was applied to both data sets. Over 1800 genes were dynamically expressed and over 700 phosphorylation sites had changing phosphorylation levels upon micafungin exposure. Twelve kinases had altered phosphorylation and phenotypic profiling of all non-essential kinase deletion mutants revealed putative connections between PrkA, Hk-8–4, and Stk19 and the CWIS pathway. Our collective data implicate actin regulation, endocytosis, and septum formation as critical cellular processes responding to activation of the CWIS pathway, and connections between CWIS and calcium, HOG, and SIN signaling pathways.

59 BASIC BIOLOGICAL SCIENCES↗

Evaluation of data collection bias of third molar stages of mineralisation for age estimation in the living

Abstract Age assessment of the living is a fundamental procedure in the process of human identification, in order to guarantee fair treatment of individuals, which has ethical, civil, legal, and medical repercussions. The careful selection of the appropriate methods requires evaluation of several parameters: accuracy, precision of the method, as well as its reproducibility. The approach proposed by Mincer et al. adapted from Demirjian et al. exploring third molar mineralisation, is one of the most frequently considered for age estimation of the living. Thus, this work aims to assess potential bias in the data collection when applying the classification stages for dental mineralisation adapted by Mincer et al. A total of 102 orthopantomographs, of clinical origin, belonging to individuals aged between 12 and 25 years ($ \bar{\textit x} $ = 20.12 years, SD = 3.49 years; 65 females, 37 males, all of Portuguese nationality) were included and a retrospective analysis performed by five observers with different levels of experience (high, average, and basic). The performance and agreement between five observers were evaluated using Weighted Cohen’s Kappa and the Intraclass Correlation Coefficient. To access the influence of impaction on third molar classification, variables were tested using ordinal logistic regression Generalised Linear Model. It was observed that there were variations in the number of teeth identified among the observers, but the agreement levels ranged from moderate to substantial (0.4–0.8). Upon closer examination of the results, it was observed that although there were discernible differences between highly experienced observers and those with less experience, the gap was not as significant as initially hypothesised, and a greater disparity between the classifications of the upper (0.24–0.49) and lower third molars (>0.55) was observed. When bone superimposition is present, the classification process is not significantly influenced; however, variation in teeth angulation affects the assessment. The results suggest that with an efficient preparation, the level of experience as a factor can be overcome. Mincer and colleague's classification system can be replicated with ease and consistency, even though the classification of upper and lower third molars presents distinct challenges.

de Oliveira Santos, Inês (ORCID:0000000267324347)↗

Unifying simulation and inference with normalizing flows

There have been many applications of deep neural networks to detector calibrations and a growing number of studies that propose deep generative models as automated fast detector simulators. We show that these two tasks can be unified by using maximum likelihood estimation (MLE) from conditional generative models for energy regression. Unlike direct regression techniques, the MLE approach is prior independent and non-Gaussian resolutions can be determined from the shape of the likelihood near the maximum. Using an ATLAS-like calorimeter simulation, we demonstrate this concept in the context of calorimeter energy calibration. Published by the American Physical Society 2025

Hadronic calorimiters↗

PyOECP: A flexible open-source software for the measurement and modeling of the dielectric spectrum from the reflection coefficient

We present PyOECP, a Python-based flexible open-source software for estimating and modeling the complex permittivity obtained from the open-ended coaxial probe (OECP) technique. The transformation of the measured reflection coefficient to complex permittivity is performed based on two different models, including the capacitance model and the antenna model. The software library contains dielectric spectra of common reference liquids, which can be used to transform the reflection coefficient into the dielectric spectra. Several Python routines that are commonly employed (e.g., SciPy and NumPy) are only required so that the users can alter the software structure depending on their needs. The modeling algorithm exploits the Markov chain Monte Carlo method for the data regression. The discrete relaxation models can be built by a proper combination of well-known relaxation models. In addition to these models, the electrode polarization, which is a common measurement artifact for interpreting the dielectric spectra, can be incorporated in the modeling algorithm. A continuous relaxation model, which solves the Fredholm integral equation of the first kind (a mathematically ill-posed problem) is also included.

Yoon, Tae-Jun↗

Discovery of BBO-8520, a First-In-Class Direct and Covalent Dual Inhibitor of GTP-Bound (ON) and GDP-Bound (OFF) KRASG12C

Abstract Approved inhibitors of KRASG12C prevent oncogenic activation by sequestering the inactive, GDP-bound (OFF) form rather than directly binding and inhibiting the active, GTP-bound (ON) form. This approach provides no direct target coverage of the active protein. Expectedly, adaptive resistance to KRASG12C (OFF)-only inhibitors is observed in association with increased expression and activity of KRASG12C(ON). To provide optimal KRASG12C target coverage, we have developed BBO-8520, a first-in-class, direct dual inhibitor of KRASG12C(ON) and (OFF) forms. BBO-8520 binds in the Switch-II/Helix3 pocket, covalently modifies the target cysteine, and disables effector binding to KRASG12C(ON). BBO-8520 exhibits potent signaling inhibition in growth factor–activated states, in which current (OFF)-only inhibitors demonstrate little measurable activity. In vivo, BBO-8520 demonstrates rapid target engagement and inhibition of signaling, resulting in durable tumor regression in multiple models, including those resistant to KRASG12C(OFF)-only inhibitors. BBO-8520 is in phase 1 clinical trials in patients with KRASG12C non–small cell lung cancer. Significance: BBO-8520 is a first-in-class direct, small molecule covalent dual inhibitor that engages KRASG12C in the active (ON) and inactive (OFF) conformations. BBO-8520 represents a novel mechanism of action that allows for optimal target coverage and delays the emergence of adaptive resistance seen with (OFF)-only inhibitors in the clinic. See related commentary by Zhou and Westover, p. 455

Oncology↗

Experimental validation of color rendition specification criteria based on ANSI/IES TM-30-18

An experiment was conducted to examine color preference specification criteria. Twenty-five participants each evaluated 90 lighting scenes in a room filled with objects. The lighting scenes included nine chromaticity groups, each with 10 systematically-varied color rendition conditions designed to meet or not meet previously proposed color preference specification criteria using ANSI/IES TM-30-18 Rf, Rcs,h1, and Rg. The color rendition conditions did not meet the criterion for none, one, two, or all three of these measures. Participants, who chromatically adapted to each chromaticity group, rated the objects’ color appearance on eight-point scales for saturated-dull, normal-shifted, and like-dislike (preference), as well as a binary for acceptable or unacceptable. The findings corroborate past work, but also indicate that color preference criteria could be adjusted slightly to improve performance, with Tier A having Rf = 78, Rg = 95, and -1% = Rcs,h1 = 15%, Tier B having Rf = 74, Rg = 92, and -7% = Rcs,h1 = 19%, and Tier C having Rf = 70, Rg = 89, -12% = Rcs,h1 = 23%. A companion regression analysis shows models based on Rf, Rg, and Rcs,h1 were superior in predicting color preference compared to those using other measures of color rendition.

Royer, Michael P.↗

Evaluation of an open forecasting challenge to assess skill of West Nile virus neuroinvasive disease prediction

Abstract Background West Nile virus (WNV) is the leading cause of mosquito-borne illness in the continental USA. WNV occurrence has high spatiotemporal variation, and current approaches to targeted control of the virus are limited, making forecasting a public health priority. However, little research has been done to compare strengths and weaknesses of WNV disease forecasting approaches on the national scale. We used forecasts submitted to the 2020 WNV Forecasting Challenge, an open challenge organized by the Centers for Disease Control and Prevention, to assess the status of WNV neuroinvasive disease (WNND) prediction and identify avenues for improvement. Methods We performed a multi-model comparative assessment of probabilistic forecasts submitted by 15 teams for annual WNND cases in US counties for 2020 and assessed forecast accuracy, calibration, and discriminatory power. In the evaluation, we included forecasts produced by comparison models of varying complexity as benchmarks of forecast performance. We also used regression analysis to identify modeling approaches and contextual factors that were associated with forecast skill. Results Simple models based on historical WNND cases generally scored better than more complex models and combined higher discriminatory power with better calibration of uncertainty. Forecast skill improved across updated forecast submissions submitted during the 2020 season. Among models using additional data, inclusion of climate or human demographic data was associated with higher skill, while inclusion of mosquito or land use data was associated with lower skill. We also identified population size, extreme minimum winter temperature, and interannual variation in WNND cases as county-level characteristics associated with variation in forecast skill. Conclusions Historical WNND cases were strong predictors of future cases with minimal increase in skill achieved by models that included other factors. Although opportunities might exist to specifically improve predictions for areas with large populations and low or high winter temperatures, areas with high case-count variability are intrinsically more difficult to predict. Also, the prediction of outbreaks, which are outliers relative to typical case numbers, remains difficult. Further improvements to prediction could be obtained with improved calibration of forecast uncertainty and access to real-time data streams (e.g. current weather and preliminary human cases). Graphical Abstract

54 ENVIRONMENTAL SCIENCES↗