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Results for “Principal Component Analysis”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Categorical Dimensions of Human Odor Descriptor Space Revealed by Non-Negative Matrix Factorization

In contrast to most other sensory modalities, the basic perceptual dimensions of olfaction remain unclear. Here, we use nonnegative matrix factorization (NMF) – a dimensionality reduction technique – to uncover structure in a panel of odor profiles, with each odor defined as a point in multi-dimensional descriptor space. The properties of NMF are favorable for the analysis of such lexical and perceptual data, and lead to a high-dimensional account of odor space. We further provide evidence that odor dimensions apply categorically. That is, odor space is not occupied homogenously, but rather in a discrete and intrinsically clustered manner. We discuss the potential implications of these results for the neural coding of odors, as well as for developing classifiers on larger datasets that may be useful for predicting perceptual qualities from chemical structures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Comparing residential contamination in a Houston environmental justice neighborhood before and after Hurricane Harvey

Polycyclic aromatic hydrocarbons (PAHs) are complex environmental toxicants; exposure to them has been linked to adverse health outcomes including cancer, as well as diseases of the skin, liver, and immune system. Based on an ongoing community engagement partnership with stakeholder groups and residents, we conducted a small longitudinal study to assess domestic exposure to PAHs among residents of Manchester, an environmental justice neighborhood located in the East End of Houston, TX. In December, 2016, we used fiber wipes to collect samples of household dust from 25 homes in Manchester. Following Hurricane Harvey, in September 2017, we revisited 24 of the 25 homes to collect soil samples from the front yards of the same homes. Wipes and soil were analyzed for the presence of PAHs using gas chromatography–mass spectrometry (GC-MS) methods. Principle component analysis plots, heatmaps, and PAH ratios were used to compare pre- and post-Hurricane Harvey samples. While direct comparison is difficult, we present three methods for comparing PAHs found in pre-hurricane fiber wipes and post-hurricane soil samples. The methods demonstrate that the PAHs found before and after Hurricane Harvey are likely from similar sources and that those sources are most likely to be associated with combustion. We also found evidence of redistribution of PAHs due to extreme flooding associated with Hurricane Harvey. Residents of the Manchester neighborhood of Houston, TX, are exposed to a range of PAHs in household dust and outdoor soil. While difficult to compare directly, we were able to use several methods to assess detected concentrations, changes in site-specific PAH allocations, and PAH origination. Additional research is needed to identify specific sources of domestic PAH exposure in these communities and continued work involving community members and policy makers should aim to develop interventions to reduce domestic exposure to and prevent negative health outcomes from PAHs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Characterizing microscale signatures in uranium ore concentrates using electron probe microanalyzer

Impurities in uranium ore concentrates (UOCs) serve as forensic signatures of processing history and origin. Here, this study utilizes Electron Probe Microanalyzer (EPMA) to characterize microscale compositional and textural features in individual UOC particles from both commercial and bench-scale production. At the particle scale, multiple internal phases with distinct morphologies, chemical signatures, and stoichiometries are documented. Our data shows that chemical impurities are heterogeneously distributed within single particles and among particles within a sample. These microscale heterogeneities correlate with known processing histories, indicating that microscale signatures of early fuel cycle materials can provide valuable information for nuclear forensic material analysis.

organic↗
DOE OSTI2021

Five key aspects of metaproteomics as a tool to understand functional interactions in host-associated microbiomes

Host-associated microbial communities (microbiomes) play critical roles in human, animal, and plant health and development. However, interactions between the host, members of the microbiome, and invading pathogens are in most cases still poorly understood. Such interactions are multidimensional and can alter the taxonomic composition and/or the functional metabolic activities of the microbiome in response to disease or treatment conditions. For example, after 2 days of antibiotic treatment, the mouse gut microbiome is altered and more susceptible to invasion by the pathogen Clostridioides difficile. Studies of these multidimensional interactions have been fueled by the ability to use high-throughput sequencing of phylogenetic marker genes to profile microbial community composition and shotgun metagenomics to profile functional potential. However, many protein-coding genes predicted from metagenomes are not necessarily expressed under a given condition, and thus, it is difficult to assess the activities and functional interactions in microbial communities based on DNA sequencing data alone. The physiological and pathological processes expressed in these communities under specific conditions are better reflected by the abundances of transcripts or proteins. In this Pearl, we provide a brief introduction to metaproteomics, which is a tool for the large-scale analysis of proteins in microbiomes that allows researchers to address a diversity of questions related to functions and interactions in microbiomes. The term “metaproteomics” was first used in 2004 for “the large-scale characterization of the entire protein complement of environmental microbiota at a given point in time”, and since then, a large array of metaproteomics approaches have been developed. Our objective in this Pearl is to highlight what we feel are 5 essential elements to be considered for a metaproteomics research campaign and to introduce nonexpert readers to the topic without going into too much technical detail.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Identification of blood protein biomarkers associated with prostate cancer risk using genetic prediction models: analysis of over 140,000 subjects

Prostate cancer (PCa) brings huge public health burden in men. A growing number of conventional observational studies report associations of multiple circulating proteins with PCa risk. However, the existing findings may be subject to incoherent biases of conventional epidemiologic studies. To better characterize their associations, herein, we evaluated associations of genetically predicted concentrations of plasma proteins with PCa risk. In this study, we developed comprehensive genetic prediction models for protein levels in plasma. After testing 1308 proteins in 79 194 cases and 61 112 controls of European ancestry included in the consortia of BPC3, CAPS, CRUK, PEGASUS, and PRACTICAL, 24 proteins showed significant associations with PCa risk, including 16 previously reported proteins and eight novel proteins. Of them, 14 proteins showed negative associations and 10 showed positive associations with PCa risk. For 18 of the identified proteins, potential functional somatic changes of encoding genes were detected in PCa patients in The Cancer Genome Atlas (TCGA). Genes encoding these proteins were significantly involved in cancer-related pathways. We further identified drugs targeting the identified proteins, which may serve as candidates for drug repurposing for treating PCa. In conclusion, this study identifies novel protein biomarker candidates for PCa risk, which may provide new perspectives on the etiology of PCa and improve its therapeutic strategies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Reconstruction of Central European daily weather types back to 1763

Weather type classifications (WTCs) are a simple tool to analyse variations in weather patterns. Long series of WTCs could be used to address decadal changes in weather as a basis for studying changes in variability or extremes or for addressing contributions of sea-surface temperature or external forcings using climate models. However, there is no long series of daily objective weather types (WTs). A new method (Shortest Mahalanobis Distance, SMD) using daily European weather data is developed to reconstruct WTCs back in time. Here the SMD method is applied on the Cluster Analysis of Principal Components (CAP9) classification used by MeteoSwiss. The CAP9 daily WT time series (computed with ERA-40) is used as reference over the 1958–1998 period. Daily data (temperature, mean sea level pressure and pressure tendency) from 13 European stations covering the period 1763–2009 are used for the reconstruction. The reference CAP9 is reduced from nine to seven types so the new daily WTC is called CAP7. As an assessment, CAP7 is compared to the original classification CAP9 and to the same WTs computed with the Twentieth Century Reanalysis (20CR and 20CRv2c). Over the reference period up to 90% of all the daily WTs can be correctly reproduced in the new WTC compared to the original series, with higher reliability in winter than in summer. In addition, the reliability of the classification is increasing from 1763 onward. The annual occurrence of each type reveals some trends, mostly a decrease in the number of cyclonic days and an increase of cyclonic days.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Exploring biofiber properties and their influence on biocomposite tensile properties

Biofibers serve as effective reinforcements for neat polylactic acid (PLA) in biocomposites, offering an attractive opportunity to decarbonize the manufacturing sector of the United States by displacing fossil-based reinforcement fibers such as carbon fibers. Also, biofiber production can stimulate economic growth in rural economies, fueling sustainable development. PLA resins are commonly compounded with biofibers to create biocomposites suitable for additive manufacturing. PLA-biofiber composites often exhibit better overall material properties than neat (pure) PLA, but the associations between biofiber properties and the material properties of their biocomposites remain largely unexplored. Hence, this research delves into a comprehensive exploration of diverse biofibers, scrutinizing their physical and chemical attributes, including size, shape, ash content and biochemical composition. The study meticulously analyzes the flow properties of each biofiber and elucidates the ultimate tensile strengths and Young's modulus of corresponding biocomposite samples. Noteworthy correlations between biofiber and biocomposite tensile properties are uncovered, shedding light on critical interrelationships. The study introduces an approach employing regression models to predict the ultimate tensile strength and Young's modulus of biocomposites. These models, validated with a cross-validation technique, exhibit remarkable predictive accuracy, particularly in estimating ultimate tensile strength. © 2024 Oak Ridge National Laboratory managed by UT-Battelle, LLC and The Author(s). Polymer International published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Prospecting for Clinoptilolite-Type Zeolite in a Volcano-Sedimentary Terrain Using ASTER Data: A Case Study from Alborz Mountains, Northern Iran

Zeolites are hydrated alumino-silicates of alkali metals and alkaline earth cations which occur in sedimentary and volcano-sedimentary terrains. In this study, visible–near-infrared and shortwave infrared data of ASTER were evaluated in prospecting for zeolite in part of the green tuff belt of the Alborz Mountains, northern Iran. The study area is dominantly covered by sedimentary and volcano-sedimentary rocks, in which zeolite minerals occur only in the Late Eocene vitric tuff. Principal components (PC) analysis and spectral information divergence (SID) were used to discriminate and map the sedimentary and volcano-sedimentary units and the zeolite-rich areas, respectively. The X-ray diffraction and reflectance spectroscopy results indicated that clinoptilolite is the major type of zeolite mineral in this area. Comparing a color composite image, produced from PC images 1–3–5 as R–G–B, with the published geological map and the field investigations indicated that major sedimentary and volcano-sedimentary units as well as their alluvial deposits were discriminated efficiently. Results of the SID method, using an image-derived spectrum of clinoptilolite as a reference, showed good agreements with the field observations. The results of this study indicated that ASTER data are useful for discriminating various sedimentary and volcano-sedimentary units as well as clinoptilolite-type zeolite-rich areas in arid and semiarid terrains.

58 GEOSCIENCES↗
DOE OSTI2025

Projection-based multifidelity linear regression for data-scarce applications

Surrogate modeling for systems with high-dimensional quantities of interest remains challenging, particularly when training data are costly to acquire. This work develops multifidelity methods for multiple-input multiple-output linear regression targeting data-limited applications with high-dimensional outputs. Multifidelity methods integrate many inexpensive low-fidelity model evaluations with limited, costly high-fidelity evaluations. We introduce two projection-based multifidelity linear regression approaches with linear and nonlinear features that leverage principal component basis vectors for dimensionality reduction and combine multifidelity data through: (i) a direct data augmentation using low-fidelity data, and (ii) a data augmentation incorporating explicit linear corrections between low-fidelity and high-fidelity data. The data augmentation approaches combine high-fidelity and low-fidelity data into a unified training set and train the linear regression model through weighted least squares with fidelity-specific weights. We introduce a proximity-based weighting scheme with automatic weight selection strategy through cross-validation. Here, the proposed multifidelity linear regression methods are demonstrated on approximating the surface pressure field of a hypersonic vehicle in flight and the temperature field on an aircraft disc braking system. In an ultra low-data regime of no more than twelve high-fidelity samples, multifidelity linear regression achieves approximately 2% – 12% improvement in median accuracy and a higher R 2 score relative to single-fidelity methods at comparable computational cost.

data augmentation↗
DOE OSTI2021

Fast and Non-Destructive Determination of Water Content in Ionic Liquids at Varying Temperatures by Raman Spectroscopy and Multivariate Regression Analysis

Imidazolium acetate ionic liquids (ILs) have been utilized as promising solvents in many applications that involve varying water content and temperature. These experimental variables affect the anion-cation intermolecular interactions, which in turn influence the performance of the ILs in these applications. Here, this paper shows Raman spectroscopy can be used as an operando method to measure water content in IL solvents when simultaneous temperature changes may occur. The Raman spectra of 1-alkyl-3-methylimidazolium acetate ILs (alkyl chain length n = 2, 4, 6, 8) with varying water content (from 0.028 to 0.899 water mole fraction) and temperature (from 78.1 K to 423.1 K) were measured. Increasing the water content or decreasing the temperature of the tested ILs weakens the anion-cation intermolecular interactions. The water content of these ILs can be quantified even in conditions when the temperature is changing using Raman spectroscopy combined with multivariate regression analysis, including principal component regression (PCR), partial-least-squares regression (PLSR), and artificial neural networks (ANNs). The ANN model combined with partial-least-squares (PLS) achieves the highest prediction accuracy of water content in ILs at varying temperatures (RMSECV = 0.017, R 2 CV = 99.1%, RMSEP = 0.019, R 2 P = 98.8%, RPD = 8.93). Raman spectroscopy provides a potential fast non-destructive operando method to monitor the water content of ILs even in applications when the temperature may be simultaneously altered; this information can lead to the optimized use of these ILs in many applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Spatial associations between social groups and ozone air pollution exposure in the Beijing urban area

Highlights: • Greater percentages of persons living alone and migrants were associated with higher O{sub 3} exposure. • Social groups divided by Hukou status had distinct spatial distributions in the Beijing urban area. • Migrants bore a double burden of social deprivation and O{sub 3} exposure due to city development planning and the Hukou system. • Areas with greater percentages of seniors had lower O{sub 3} exposure but higher NO{sub 2} exposure. Few studies have linked social factors to air pollution exposure in China. Unlike the race or minority concepts in western countries, the Hukou system (residential registration system) is a fundamental reason for the existence of social deprivation in China. To assess the differences in ozone (O{sub 3}) exposure among social groups, especially groups divided by Hukou status, we assigned estimates of O{sub 3} exposure to the latest census data of the Beijing urban area using a kriging interpolation model. We developed simultaneous autoregressive (SAR) models that account for spatial autocorrelation to identify the associations between O{sub 3} exposure and social factors. Principal component regression was used to control the multicollinearity bias as well as explore the spatial structure of the social data. The census tracts (CTs) with higher proportions of persons living alone and migrants with non-local Hukou were characterized by greater exposure to ambient O{sub 3}. The areas with greater proportions of seniors had lower O{sub 3} exposure. The spatial distribution patterns were similar among variables including migrants, agricultural population and household separation (population status with separation between Hukou and actual residences), which fit the demographic characteristics of the majority of migrants. Migrants bore a double burden of social deprivation and O{sub 3} pollution exposure due to city development planning and the Hukou system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

A deep learning-based workflow for fast prediction of 3D state variables in geological carbon storage: A dimension reduction approach

Deep learning (DL) models are extensively used as surrogate models for high-fidelity simulations of multiphase fluid flow in porous media at large scales, enabling fast forecasts of the spatial–temporal evolution of three-dimensional (3D) state variables in geological carbon storage (GCS). However, training these models in high-dimensional space remains computationally demanding and prone to overfitting because of limited training data. This paper presents a novel workflow to address these challenges by integrating dimension reduction (DR) methods. Here, the proposed workflow employed pre-trained DR models to extract the latent variables of geological models and state variables and utilized the multi-layer perceptron (MLP) for constructing mapping functions between the input and output variables in latent spaces. Subsequently, the pre-trained reconstruction models converted the MLP-predicted latent state variables to their original high-dimensional form. Furthermore, we proposed a novel strategy for the DR and reconstruction of 3D saturation fields to account for the unique data characteristics of sparsity, nonuniformity, and discontinuity. The proposed strategy applied PCA and inverse PCA for 2D average saturation fields and developed a DL-based 3D reconstruction model, leveraging three 2D average saturation fields as input to produce a 3D saturation field as output. The pre-training of DR and reconstruction models and training of MLP models were conducted on 84 Gulf of Mexico (GoM) simulations and evaluated on 12 testing simulations. Each simulation contained 720 monthly time steps, with the first 360 months as the injection period and the rest as the post-injection period. The proposed workflow, incorporating DR and DL models, accurately predicts the normalized 3D pressure fields, achieving mean square error (MSE) of 2.92 × 10 -7 compared to the ground truth obtained from a full-physics simulator. Furthermore, the proposed strategy outperformed PCA and convolutional autoencoder (CAE) models on 3D saturation fields, resulting in minor workflow prediction errors with an MSE of 2.93 × 10 -5 . The results suggest the proposed workflow provides sufficient predictive fidelity across temporal and spatial scales, and enables a speedup of 160 times compared to the full-physics simulator, facilitating improved decision-making and risk assessment for large-scale GCS management in real-time scenarios.

3D reconstruction model↗
DOE OSTI2019

A high-performance track fitter for use in ultra-fast electronics

This article describes a new charged-particle track fitting algorithm designed for use in high-speed electronics applications such as hardware-based triggers in high-energy physics experiments. Following a novel technique designed for fast electronics, the positions of the hits on the detector are transformed before being passed to a linearized track parameter fit. This transformation results in fitted track parameters with a very linear dependence on the hit positions. The approach is demonstrated in a representative detector geometry based on the CMS detector at the Large Hadron Collider. The fit is implemented in FPGA chips and optimized for track fitting throughput and obtains excellent track parameter performance. Furthermore, such an algorithm is potentially useful in any high-speed track-fitting application.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Thermally Induced Structural Transitions in Epoxy Thermoset Polymer Networks and Their Spectroscopic Responses

The polymer network structure of epoxy thermosets plays a significant role in its final material properties. However, the effects of mild thermal exposure on these network structures are poorly studied. In this work, wide-angle X-ray scattering was used to investigate the polymer network structure of two epoxy thermosets: homopolymerized bisphenol A (BPA) epoxy resin and BPA epoxy resin cured with a polyether amine hardener (BPA/T-403). Using density functional theory and wide-angle X-ray scattering, insights into the polymer network structure were obtained. Diffraction features were determined to originate from hardener-to-hardener molecular distance, perpendicular π–π stacking of aromatic p-phenylene rings, and the average carbon–carbon distance in the polymer. Thermal exposure was found to permanently alter these structural features for both thermosets, with an increase in the π–π stacking distance. Homopolymerized BPA had an additional decrease in the hardener-to-hardener distance. These structural alterations were found to be detectable using Fourier transform infrared spectroscopy and Raman spectroscopy, with changes in the hardener-to-hardener distance having the largest variations in the resulting spectra specifically at the aromatic and ether frequencies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Long-Term Statistical Process Monitoring of an Ultrafiltration Water Treatment Process

As water treatment technology has improved, the amount of available process data has substantially increased, making real-time, data-driven fault detection a reality. One shortcoming of the fault detection literature is that methods are usually evaluated by comparing their performance on hand-picked, short-term case studies, which yields no insight into long-term performance. In this work, we first evaluate multiple statistical and machine learning approaches for detrending process data. Then, we evaluate the performance of a PCA-based fault detection approach, applied to the detrended data, to monitor influent water quality, filtrate quality, and membrane fouling of an ultrafiltration membrane system for indirect potable reuse. Based on two short case studies, the adaptive lasso detrending method is selected, and the performance of the multivariate approach is evaluated over more than a year. The method is tested for different sets of three critical tuning parameters, and we find that for long-term, autonomous monitoring to be successful, these parameters should be carefully evaluated. However, in comparison with industry standards of simpler, univariate monitoring or daily pressure decay tests, multivariate monitoring produces substantial benefits in long-term testing.

ammonia↗
DOE OSTI2019

Vapor-Phase Stabilization of Biomass Pyrolysis Vapors Using Mixed-Metal Oxide Catalysts

Mixed-metal oxides possess a wide range of tunability and show promise for catalytic stabilization of biomass pyrolysis products. For materials derived from layered double hydroxides, understanding the effect of divalent cation species and divalent/trivalent cation stoichiometric ratio on catalytic behavior is critical to their successful implementation. In this study, four mixed-metal oxide catalysts consisting of Al, Zn, and Mg in different stoichiometric ratios were synthesized and tested for ex-situ catalytic fast pyrolysis (CFP) using pine wood as feedstock. The catalytic activity and deactivation behavior of these catalysts were monitored in real-time using a lab-scale pyrolysis reactor and fixed catalyst bed coupled with a molecular beam mass spectrometer (MBMS), and data were analyzed by multivariate statistical approaches. In the comparison between Mg-Al and Zn-Al catalyst materials, we demonstrated that the Mg-Al materials possessed greater quantities of basic sites, which we attributed to their higher surface areas, and they produced upgraded pyrolysis vapors which contained less acids and more deoxygenated aromatic hydrocarbons such as toluene and xylene. However, detrimental impacts on carbon yields were realized via decarbonylation and decarboxylation reactions and coke formation. Given that the primary goals of catalytic upgrading of bio-oil are deoxygenation, reduction of acidity, and high carbon yield, these results highlight both promising catalytic effects of mixed-metal oxide materials and opportunities for improvement.

09 BIOMASS FUELS↗