Experimental and Data Analytical Approaches to Automating Multivariate Curve Resolution in the Analysis of Hyperspectral Images.
Abstract not provided.
Timlin, Jerilyn A.↗
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Multivariate physiological recordings in an experimental hemorrhage model
In this paper we describe a data set of multivariate physiological measurements recorded from conscious sheep ( N = 8; 37.4 ± 1.1 kg) during hemorrhage. Hemorrhage was experimentally induced in each animal by withdrawing blood from a femoral artery at two different rates (fast: 1.25 mL/kg/min; and slow: 0.25 mL/kg/min). Data, including physiological waveforms and continuous/intermittent measurements, were transformed to digital file formats (European Data Format [EDF] for waveforms and Comma-Separated Values [CSV] for continuous and intermittent measurements) as a comprehensive data set and stored and publicly shared here (Appendix A). The data set comprises experimental information (e.g., hemorrhage rate, animal weight, event times), physiological waveforms (arterial and central venous blood pressure, electrocardiogram), time-series records of non-invasive physiological measurements (SpO 2 , tissue oximetry), intermittent arterial and venous blood gas analyses (e.g., hemoglobin, lactate, SaO 2 , SvO 2 ) and intermittent thermodilution cardiac output measurements. A detailed explanation of the hemodynamic and pulmonary changes during hemorrhage is available in a previous publication (Scully et al., 2016)
Yaghouby, Farid↗
Parametric Analysis and Modeling for the Porosity Prediction in Suspension Plasma-Sprayed Coatings
The porous architecture of suspension plasma-sprayed coatings has a significant influence on the coating performances and thus should be properly designed for the intended applications. In this study, YSZ coatings were manufactured by suspension plasma spray (SPS), and a parametric study was performed with five different process parameters: suspension mass load, original powder particle size, substrate surface topology, spray distance, and spray step. Afterward, the porosity of the as-prepared coatings was investigated by imaging and x-ray transmission technique. A multivariate analysis on the collected experimental data was carried out. We report the results indicated that: (1) The total porosity of SPS coatings increases with the decrease in suspension mass load, while it shows the opposite trend by decreasing the spray distance, original powder particle size, substrate roughness, and spray step; (2) The main factor affecting coating total porosity is spray distance. Finally, a predictive model for coating total porosity was developed and was verified by experiments. Control of total porosity by using the predictive model was presented and explained as well.
47 OTHER INSTRUMENTATION↗
Experiments, Statistical Analysis, and Modeling to Evaluate the Porosity Influence in SPS Coatings
Suspension plasma spray (SPS) is far more complicated than conventional plasma spray and requires a deep knowledge about the influence of process parameters and their correlations. In this study, YSZ coatings were manufactured by SPS with six different process parameters such as plasma power, suspension mass load, original powder size, substrate surface topology, spray distance, and spray step. Then, the porosity of as-prepared coatings was investigated by image method and X-ray transmission technique. A multivariate analysis on the collected experimental data was carried out by employing mathematical statistics methods. The results showed that: 1) Coating porosity has a negative correlation with plasma power and suspension mass load and a positive correlation with the original powder size, spray distance, spray step, and substrate roughness; 2) Spraying distance is the main factor affecting to coating porosity, followed by suspension mass load and substrate surface roughness, respectively. A linear model for porosity prediction was developed and was verified by experiments. Furthermore, the mechanism by which process parameters influence coating porosity is additionally discussed.
36 MATERIALS SCIENCE↗
Multivariate Analysis of the Influence of Process Parameters on Suspension Plasma-Sprayed Coatings
Suspension plasma spray (SPS) is far more complicated than conventional plasma spray and requires a deep knowledge about the influence of process parameters and their correlations. In this study, YSZ coatings were manufactured by SPS with six different process parameters such as plasma power, suspension mass load, original powder size, substrate surface topology, spray distance, and spray step. Afterwards, the porosity of as-prepared coatings was investigated by image method and X-ray transmission technique. A multivariate analysis on the collected experimental data was carried out by employing mathematical statistics methods. The results showed that: 1) Coating porosity has a negative correlation with plasma power and suspension mass load and a positive correlation with the original powder size, spray distance, spray step, and substrate roughness; 2) Spraying distance is the main factor affecting to coating porosity, followed by suspension mass load and substrate surface roughness, respectively. A linear model for porosity prediction was developed and was verified by experiments. The mechanism by which process parameters influence coating porosity is also discussed.
Zhao, Yongli↗
Machine learning-based ethylene and carbon monoxide estimation, real-time optimization, and multivariable feedback control of an experimental electrochemical reactor
Electrochemical reduction of CO 2 gas is a novel CO 2 utilization technique that has the potential to mitigate the global climate crisis caused by anthropogenic CO 2 emissions, and enable the large-scale storage of energy generated from renewable sources in the form of carbon-based chemicals and fuels. However, due to the complexity of the electrochemical reactions, the explicit first-principles models for CO2 reduction are not available yet, and there has been a limited effort to develop process modeling, optimization and control of CO 2 electrochemical reactors. To this end, a rotating cylinder electrode (RCE) reactor has been constructed at UCLA to understand the mass transfer and reaction kinetics effects separately on the productivity. In the RCE reactor, the applied potential strongly influences the reaction energetics and the electrode rotation speed affects the hydrodynamic boundary layer and modifies the film mass transfer coefficient, which involves convective and diffusive transport. Further, the present work aims to develop a multi-input multi-output (MIMO) control scheme for the RCE reactor that integrates techniques from artificial and recurrent neural network modeling, nonlinear optimization, and process controller design. Specifically, production rates of two products from the experimental reactor, ethylene and carbon monoxide, are controlled by manipulating two inputs, applied potential and catalyst rotation speed. Process dynamics and controllability are analyzed, a feedback control strategy is designed and the controllers are tuned accordingly. The experimental electrochemical cell is employed to gather data for process modeling and implement the multivariable control system. Finally, the experimental results are presented which demonstrate excellent closed-loop performance by the control system and regulation of the outputs at three different set-points including an economically-optimal set-point.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Multivariate analysis techniques
The end products of experimental data analysis are designed to be simple and easy to understand: hypothesis tests and measurements of parameters. But, the experimental data themselves are voluminous and complex. Furthermore, in modern collider experiments, many petabytes of data must be processed in search of rare new processes which occur together with much more copious background processes that are of less interest to the task at hand. The systematic uncertainties on the background may be larger than the expected signal in many cases. The statistical power of an analysis and its sensitivity to systematic uncertainty can therefore usually both be improved by separating signal events from background events with higher efficiency and purity.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Uncertain characterization of reservoir fluids due to brittleness of equation of state regression
Equations of state (EoS) play a central role in modeling the phase equilibrium of fluid mixtures. Their parameterization involves fitting a model to experimental data, i.e., solving a nonlinear, non-convex, multivariate optimization problem. The latter requires one to select design variables, domains of definition for each variable, and weights assigned to individual measurements. We demonstrate that subjective choices of an optimization algorithm and an initial guess also impact the regression process. Consequently, EoS predictions are fundamentally uncertain even after the EoS tuning to a limited set of experimental data points. We demonstrate this observation for two hydrocarbon reservoir fluids, in which five properties of the heaviest carbon fraction are treated as design variables. While all the optimization algorithms and initial guesses match experimental data for the gas and liquid properties, the resulting EoS parameterizations lead to dramatically different predictions of the fluid’s thermophysical behavior in the unsampled pressure and temperature regions. In conclusion, we propose the probabilistic treatment of design variables to quantify the predictive uncertainty of the resulting fluid models.
15 GEOTHERMAL ENERGY↗
Modeling of Supercritical CO2 Shell-and-Tube Heat Exchangers Under Extreme Conditions. Part I: Correlation Development
Abstract High-temperature supercritical CO2 Brayton cycles are promising possibilities for future stationary power generation and hybrid electric propulsion applications. Heat exchangers are critical components in supercritical CO2 thermal cycles and require accurate correlations and comprehensive performance modeling under extreme temperatures and pressures. In this paper (Part I), new Colburn and friction factor correlations are developed to quantify shell-side heat transfer and friction characteristics of flow within heat exchangers in the shell-and-tube configuration. Using experimental and computational fluid dynamics (CFD) data sets from existing literature, multivariate regression analysis is conducted to achieve correlations that capture the effect of multiple critical geometric parameters. These correlations offer superior accuracy and versatility as compared to previous studies and predict the thermohydraulic performance of about 90% of the existing experimental and CFD data within ±15%. Supplementary thermohydraulic performance data are acquired from CFD simulations with supercritical CO2 as working fluid to validate the developed correlations and demonstrate its capability to be applied to supercrtical CO2 heat exchangers.
Engineering↗
PyDREAM: high-dimensional parameter inference for biological models in python
Biological models contain many parameters whose values are difficult to measure directly via experimentation and therefore require calibration against experimental data. Markov chain Monte Carlo (MCMC) methods are suitable to estimate multivariate posterior model parameter distributions, but these methods may exhibit slow or premature convergence in high-dimensional search spaces. Here, we present PyDREAM, a Python implementation of the (Multiple-Try) Differential Evolution Adaptive Metropolis [DREAM(ZS)] algorithm developed by Vrugt and ter Braak (2008) and Laloy and Vrugt (2012). PyDREAM achieves excellent performance for complex, parameter-rich models and takes full advantage of distributed computing resources, facilitating parameter inference and uncertainty estimation of CPU-intensive biological models.
59 BASIC BIOLOGICAL SCIENCES↗
MethodOpt: a Shiny-based graphical user interface for multivariate optimization of sampling and analytical instrumentation
Method optimization is an important step in producing useful data in various experimental settings involving the use of sampling and analytical instrumentation, such as gas-chromatography mass-spectrometry or other analytical techniques. However, traditional optimization techniques often lack the sophistication of more modern optimization techniques developed in areas of applied mathematics. A graphical user interface has been developed that implements a multivariate, multi-objective optimization technique for spectra-generating sampling and analytical instrumentation, which saves substantial time and resources compared to the more traditional approaches to method development.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Nonrigid, Linear Plasma Response Model Based on Perturbed Equilibria for Axisymmetric Tokamak Control Design
Tokamak control design relies on an accurate linear model of the plasma response, which can often dominate the local field variations in regions under active feedback control. For example, when fluxes at selected points on the plasma boundary are regulated in DIII–D [1], the plasma response to a change in a coil current gives rise to a flux change which can be larger than and opposite to the flux change caused by the coil alone. In the past, rigid plasma models have been used for linear stability and shape control design. In a rigid model, the plasma current profile is considered fixed and moves rigidly in response to control coils to maintain radial and vertical force balance. In a nonrigid model, however, changes in the plasma shape and current profile are taken into account. Such models are expected to be important for future advanced tokamak control design. The present work describes development of a nonrigid plasma response model for high-accuracy multivariable control design and provides comparisons of model predictions against DIII-D experimental data. Finally, the linear perturbed plasma response model is calculated rapidly from an existing equilibrium solution.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Identification and correction of temporal and spatial distortions in scanning transmission electron microscopy
Scanning transmission electron microscopy (STEM) has become the technique of choice for quantitative characterization of atomic structure of materials, where the minute displacements of atomic columns from high-symmetry positions can be used to map strain, polarization, octahedra tilts, and other physical and chemical order parameter fields. The latter can be used as inputs into mesoscopic and atomistic models, providing insight into the correlative relationships and generative physics of materials on the atomic level. However, these quantitative applications of STEM necessitate understanding the microscope induced image distortions and developing the pathways to compensate them both as part of a rapid calibration procedure for in situ imaging, and the post-experimental data analysis stage. Here, we explore the spatiotemporal structure of the microscopic distortions in STEM using multivariate analysis of the atomic trajectories in the image stacks. Based on the behavior of principal component analysis (PCA), we develop the Gaussian process (GP)-based regression method for quantification of the distortion function. The limitations of such an approach and possible strategies for implementation as a part of in-line data acquisition in STEM are discussed. Here, the analysis workflow is summarized in a Jupyter notebook that can be used to retrace the analysis and analyze the reader's data.
36 MATERIALS SCIENCE↗
Multivariate discrimination in quantum target detection
In this work, we describe a simple multivariate technique of likelihood ratios for improved discrimination of signal and background in multi-dimensional quantum target detection. Furthermore, the technique combines two independent variables, time difference and summed energy, of a photon pair from the spontaneous parametric down-conversion source into an optimal discriminant. The discriminant performance was studied in experimental data and in Monte-Carlo modelling with clear improvement shown compared to previous techniques. As novel detectors become available, we expect this type of multivariate analysis to become increasingly important in multi-dimensional quantum optics.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Intrinsic Kinetics of Polyethylene Terephthalate Pyrolysis via Micropyrolysis and Multivariate Chromatographic Analysis
This study provides an in-depth investigation of the primary decomposition of polyethylene terephthalate (PET) via pyrolysis, employing an experimental-analytic workflow that integrates design of experiments (DoE), micropyrolysis coupled with comprehensive two-dimensional gas chromatography (GC×GC), and multivariate data analysis to verify intrinsic kinetic conditions and elucidate evolving product distributions for mapping key reaction pathways. Peaks that could not be identified using commercial spectral libraries were assigned using Mass Frontier simulations, enabling the identification of divinyl terephthalate, ethyl vinyl terephthalate, and 2-(benzoyloxy)ethyl vinyl terephthalate. A polar×polar (non-orthogonal) column set tailored for the detection of carboxylic acids enhanced the quantification of benzoic acid, 4-vinylbenzoic acid, 4-ethylbenzoic acid, and methylbenzoic acid by up to 6-fold relative to an orthogonal column combination (non-polar×mid-polar). Moreover, pyrolysis variables were systematically evaluated using a Box- Behnken design (BBD), encompassing pyrolysis temperature (500−600 °C), sample weight (50−150 μg), and carrier gas flow rate (100−300 mL min −1 ). Among these, pyrolysis temperature was the only statistically significant factor influencing product yields, ranging from 58.78 to 84.26 wt %. In contrast, neither the sample weight nor the carrier gas flow rate had a significant effect on product yields within the evaluated experimental space. At 600 °C, the major pyrolysis products were benzoic acid (up to 20.20 ± 1.46 wt %) and CO 2 (up to 21.28 ± 1.46 wt %), which can be produced through decarboxylation reactions. These findings underscore the critical importance of selecting appropriate analytical columns for the accurate quantification of heteroatomcontaining products such as carboxylic acids, which may otherwise be underestimated or undetected due to their reactivity with the stationary phase of non-polar and mid-polar columns, as well as other GC components. They also highlight the importance of selecting pyrolysis conditions for investigating the primary decomposition of PET under an isothermal kinetically limited regime.
aromatic compounds↗
Investigating Kinetic Mechanisms of Soot Formation in Plasma Pyrolysis of Methane via Active Learning (Final Technical Report)
Plasma pyrolysis of methane is an effective route for zero-carbon hydrogen production. Yet, soot generated from pyrolysis of hydrocarbons is detrimental to the climate and human health. There is ample experimental and theoretical evidence that suggests polycyclic aromatic hydrocarbons (PAHs) are the molecular precursors to soot particles. The reaction pathways of PAH formation are intricately dependent on a multitude of process parameters, whose kinetic mechanisms are not well-understood in plasma pyrolysis. This project aims to leverage advances in the kinetic modeling of soot formation in combustion, as well as in surrogate modeling and active learning, to systematically investigate the effects of process parameter on the kinetics of PAH formation in plasma pyrolysis of methane. To this end, we propose to use the PAH formation kinetics model developed by the PPPL/PU group based on the well-established ABF and HACA mechanisms, coupled with low-temperature plasma models. We will develop an active learning (AL) framework based on Bayesian optimization to systematically and data-efficiently explore the complex and multivariable parameter space of plasma pyrolysis in order to quantify the effects of plasma and feed parameters on the ABF and HACA kinetic pathways. AL is the branch of machine learning concerned with systematically querying samples from a system (experimental or computational) to train a data-driven model that maps design parameters to a performance criterion. We will use the data generated via AL to perform global sensitivity analysis, combined with uncertainty quantification, to elucidate the impact of different reaction pathways on minimizing formation of soot precursors. This study will result in an improved understanding of kinetics of PAH formation in plasma pyrolysis and can pave the way for more advanced mechanistic studies (e.g., soot nucleation mechanisms). Additionally, the findings will be useful for establishing practical strategies for increasing the pyrolysis efficiency and producing high-grade carbon for synthesis of nanomaterials.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Cholesky-based experimental design for Gaussian process and kernel-based emulation and calibration.
Gaussian processes and other kernel-based methods are used extensively to construct approximations of multivariate data sets. The accuracy of these approximations is dependent on the data used. This paper presents a computationally efficient algorithm to greedily select training samples that minimize the weighted L p error of kernel-based approximations for a given number of data. The method successively generates nested samples, with the goal of minimizing the error in high probability regions of densities specified by users. The algorithm presented is extremely simple and can be implemented using existing pivoted Cholesky factorization methods. Training samples are generated in batches which allows training data to be evaluated (labeled) in parallel. For smooth kernels, the algorithm performs comparably with the greedy integrated variance design but has significantly lower complexity. Numerical experiments demonstrate the efficacy of the approach for bounded, unbounded, multi-modal and non-tensor product densities. We also show how to use the proposed algorithm to efficiently generate surrogates for inferring unknown model parameters from data using Bayesian inference.
97 MATHEMATICS AND COMPUTING↗
Power Prediction of Airborne Wind Energy Systems Using Multivariate Machine Learning
Kites can be used to harvest wind energy at higher altitudes while using only a fraction of the material required for conventional wind turbines. In this work, we present the kite system of Kyushu University and demonstrate how experimental data can be used to train machine learning regression models. The system is designed for 7 kW traction power and comprises an inflatable wing with suspended kite control unit that is either tethered to a fixed ground anchor or to a towing vehicle to produce a controlled relative flow environment. A measurement unit was attached to the kite for data acquisition. To predict the generated tether force, we collected input–output samples from a set of well-designed experimental runs to act as our labeled training data in a supervised machine learning setting. We then identified a set of key input parameters which were found to be consistent with our sensitivity analysis using Pearson input–output correlation metrics. Finally, we designed and tested the accuracy of a neural network, among other multivariate regression models. The quality metrics of our models show great promise in accurately predicting the tether force for new input/feature combinations and potentially guide new designs for optimal power generation.
17 WIND ENERGY↗