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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 19 records

External Validity Considerations of a Biocybernetic System for Adaptive Automation

The report discusses the results of a research project aimed at generating a software application library termed the DAQ EEG Processor (or DEP) that collects and processes raw electroencephalographic data. The purpose of this system is to reduce raw EEG data in real time into information that is useful to researchers, such as power bands and indices of engagement. DEP improves upon existing EEG processing systems in that it can be seamlessly integrated into many software development environments to provide realtime data. DEP takes advantage of Microsoft Corporation's Component Object Model Technology (COM), which, in short, allows language independent, inter-application communication and transfer of data. According to the COM specification, COM objects can be written in different languages, run in different process spaces and on different platforms. As long as the objects adhere to the specification, they can communicate.

Scerbo, Mark W.↗

Developing predictive models for µ opioid receptor binding using machine learning and deep learning techniques

Opioids exert their analgesic effect by binding to the µ opioid receptor (MOR), which initiates a downstream signaling pathway, eventually inhibiting pain transmission in the spinal cord. However, current opioids are addictive, often leading to overdose contributing to the opioid crisis in the United States. Therefore, understanding the structure-activity relationship between MOR and its ligands is essential for predicting MOR binding of chemicals, which could assist in the development of non-addictive or less-addictive opioid analgesics. This study aimed to develop machine learning and deep learning models for predicting MOR binding activity of chemicals. Chemicals with MOR binding activity data were first curated from public databases and the literature. Molecular descriptors of the curated chemicals were calculated using software Mold2. The chemicals were then split into training and external validation datasets. Random forest, k-nearest neighbors, support vector machine, multi-layer perceptron, and long short-term memory models were developed and evaluated using 5-fold cross-validations and external validations, resulting in Matthews correlation coefficients of 0.528–0.654 and 0.408, respectively. Furthermore, prediction confidence and applicability domain analyses highlighted their importance to the models’ applicability. Our results suggest that the developed models could be useful for identifying MOR binders, potentially aiding in the development of non-addictive or less-addictive drugs targeting MOR.

Research & Experimental Medicine↗

Machine learning models for rat multigeneration reproductive toxicity prediction

Reproductive toxicity is one of the prominent endpoints in the risk assessment of environmental and industrial chemicals. Due to the complexity of the reproductive system, traditional reproductive toxicity testing in animals, especially guideline multigeneration reproductive toxicity studies, take a long time and are expensive. Therefore, machine learning, as a promising alternative approach, should be considered when evaluating the reproductive toxicity of chemicals. We curated rat multigeneration reproductive toxicity testing data of 275 chemicals from ToxRefDB (Toxicity Reference Database) and developed predictive models using seven machine learning algorithms (decision tree, decision forest, random forest, k-nearest neighbors, support vector machine, linear discriminant analysis, and logistic regression). A consensus model was built based on the seven individual models. An external validation set was curated from the COSMOS database and the literature. The performances of individual and consensus models were evaluated using 500 iterations of 5-fold cross-validations and the external validation data set. The balanced accuracy of the models ranged from 58% to 65% in the 5-fold cross-validations and 45%–61% in the external validations. Prediction confidence analysis was conducted to provide additional information for more appropriate applications of the developed models. The impact of our findings is in increasing confidence in machine learning models. We demonstrate the importance of using consensus models for harnessing the benefits of multiple machine learning models (i.e., using redundant systems to check validity of outcomes). While we continue to build upon the models to better characterize weak toxicants, there is current utility in saving resources by being able to screen out strong reproductive toxicants before investing in vivo testing. The modeling approach (machine learning models) is offered for assessing the rat multigeneration reproductive toxicity of chemicals. Our results suggest that machine learning may be a promising alternative approach to evaluate the potential reproductive toxicity of chemicals.

consensus model↗

Self-diagnosis of model suitability for continuous measurements of stream-dissolved organic carbon derived from in situ UV–visible spectroscopy

Application of high-frequency monitoring of dissolved organic carbon (DOC) is difficult in instances where training datasets are challenging to develop (e.g., remote locations) and the relationship between optical features and DOC concentration changes due to environmental or landscape shifts (e.g., climate or land-use change). We developed and compared three partial least squares (PLS) models using in situ water level measurements, conductivity, and UV–Vis spectral attenuation to predict DOC. Two site-specific models were developed using data from a hillslope-dominated forest or a low-relief wetland-pond-dominated stream catchment. The third model, using data from both sites, exhibited the best performance (DOC range = 4–15.5 mg C L −1 , mean = 8.38 mg C L −1 , training RMSE = 0.34 mg C L −1 , internal validation RMSE = 0.50 mg C L −1 , external validation RMSE = 2.43 mg C L −1 ). We further demonstrate using PLS model statistics to monitor performance and elucidate when and how models should be updated. These statistics, Hotelling's T 2 and squared prediction errors, are useful consistency checks for the predictions made and detect underlying inconsistencies that, if undetected, can reduce the robustness of DOC prediction. For example, via the T 2 statistic, we identified the summer–autumn transition as a period when DOC composition differed from what was represented in the training dataset. We also determined that elevated SUVA 254 values contributed to the overall bias observed in predictions made during the subsequent year as part of the external validation. This enabled the application of a bias correction that reduced the RMSE from 2.43 to 0.89 mg C L −1 . The method presented here could be applied to future monitoring programs enabling model updates to monitor DOC fluxes accurately from optical datasets (e.g., attenuance or fluorescence) in the face of developing datasets in remote locations or environmental change. In conclusion, implementation of this approach may also identify possible regime shifts or landscape and hydrologic change associated with climate and other environmental changes relevant to terrestrial to aquatic fluxes.

UV-VIS spectroscopy↗

Prognostic analysis of high-flow nasal cannula therapy and non-invasive ventilation in mild to moderate hypoxemia patients and construction of a machine learning model for 48-h intubation prediction—a retrospective analysis of the MIMIC database

Background This study aims to investigate the clinical outcome between high-flow nasal cannula (HFNC) and non-invasive ventilation (NIV) therapy in mild to moderate hypoxemic patients on the first ICU day and to develop a predictive model of 48-h intubation. Methods The study included adult patients from the MIMIC III and IV databases who first initiated HFNC or NIV therapy due to mild to moderate hypoxemia (100 < PaO2/FiO2 ≤ 300). The 48-h and 30-day intubation rates were compared using cross-sectional and survival analysis. Nine machine learning and six ensemble algorithms were deployed to construct the 48-h intubation predictive models, of which the optimal model was determined by its prediction accuracy. The top 10 risk and protective factors were identified using the Shapley interpretation algorithm. Result A total of 123,042 patients were screened, of which, 673 were from the MIMIC IV database for ventilation therapy comparison (HFNC n = 363, NIV n = 310) and 48-h intubation predictive model construction (training dataset n = 471, internal validation set n = 202) and 408 were from the MIMIC III database for external validation. The NIV group had a lower intubation rate (23.1% vs. 16.1%, p = 0.001), ICU 28-day mortality (18.5% vs. 11.6%, p = 0.014), and in-hospital mortality (19.6% vs. 11.9%, p = 0.007) compared to the HFNC group. Survival analysis showed that the total and 48-h intubation rates were not significantly different. The ensemble AdaBoost decision tree model (internal and external validation set AUROC 0.878, 0.726) had the best predictive accuracy performance. The model Shapley algorithm showed Sequential Organ Failure Assessment (SOFA), acute physiology scores (APSIII), the minimum and maximum lactate value as risk factors for early failure and age, the maximum PaCO 2 and PH value, Glasgow Coma Scale (GCS), the minimum PaO 2 /FiO 2 ratio, and PaO 2 value as protective factors. Conclusion NIV was associated with lower intubation rate and ICU 28-day and in-hospital mortality. Further survival analysis reinforced that the effect of NIV on the intubation rate might partly be attributed to the other impact factors. The ensemble AdaBoost decision tree model may assist clinicians in making clinical decisions, and early organ function support to improve patients’ SOFA, APSIII, GCS, PaCO 2 , PaO 2 , PH, PaO 2 /FiO 2 ratio, and lactate values can reduce the early failure rate and improve patient prognosis.

Fu, Wei↗

Say where you sample: Increasing site selection transparency in urban ecology

Urban ecological studies have the potential to extend our understanding of socio-ecological systems beyond that of an individual city or region. Cross-comparative empirical work and synthesis are imperative to develop a general urban ecological theory. This can be achieved only if studies are replicable and generalizable. Transparency in methods reporting facilitates generalizability and replicability by documenting the decisions scientists make during the various steps of research design; this is particularly true for sampling design and selection because of their impact on both internal and external validity and the potential to unintentionally introduce bias. Three interdependent aspects of sample design are study sample selection (e.g., specific organisms, soils, or water), sample specification (measurement of specific variable of interest), and site selection (locations sampled). Of these, documentation of site selection—the where component of sample design—is underrepresented in the urban ecology literature. Using a stratified random sample of 158 papers from 12 major urban ecology journals, we investigated how researchers selected study sites in urban ecosystems and evaluated whether their site selection methods were transparent. We extracted data from these papers using a 50-question, theory-based questionnaire and a multiple-reviewer approach. Our sample represented almost 45 years of urban ecology research across 40 different countries. We found that more than 80% of the papers read were not transparent in their site selection methodology. We do not believe site selection methods are replicable for 70% of the papers read. Key weaknesses include incomplete descriptions of populations and sampling frames, urban gradients, sample selection methods, and property access. Low transparency in reporting the where methodology limits urban ecologists’ ability to assess the internal and external validity of studies’ findings and to replicate published studies; it also limits the generalizability of existing studies. The challenges of low transparency are particularly relevant in urban ecology, a field where standard protocols for site selection and delineation are still being developed. These limitations interfere with the fields’ ability to build theory and inform policy. We conclude by offering a set of recommendations to increase transparency, replicability, and generalizability.

54 ENVIRONMENTAL SCIENCES↗

Development and cross‐validation of a circumference‐based predictive equation to estimate body fat in an active population

Abstract Objective The U.S. Army uses sex‐specific circumference‐based prediction equations to estimate percent body fat (%BF) to evaluate adherence to body composition standards. The equations are periodically evaluated to ensure that they continue to accurately assess %BF in a diverse population. The objective of this study was to develop and validate alternative field expedient equations that may improve upon the current Army Regulation (AR) body fat (%BF) equations. Methods Body size and composition were evaluated in a representatively sampled cohort of 1904 active‐duty Soldiers (1261 Males, 643 Females), using dual‐energy X‐ray absorptiometry (%BF DXA ), and circumferences obtained with 3D imaging and manual measurements. Sex stratified linear prediction equations for %BF were constructed using internal cross validation with %BF DXA as the criterion measure. Prediction equations were evaluated for accuracy and precision using root mean squared error, bias, and intraclass correlations. Equations were externally validated in a convenient sample of 1073 Soldiers. Results Three new equations were developed using one to three circumference sites. The predictive values of waist, abdomen, hip circumference, weight and height were evaluated. Changing from a 3‐site model to a 1‐site model had minimal impact on measurements of model accuracy and performance. Male‐specific equations demonstrated larger gains in accuracy, whereas female‐specific equations resulted in minor improvements in accuracy compared to existing AR equations. Equations performed similarly in the second external validation cohort. Conclusions The equations developed improved upon the current AR equation while demonstrating robust and consistent results within an external population. The 1‐site waist circumference‐based equation utilized the abdominal measurement, which aligns with associated obesity related health outcomes. This could be used to identify individuals at risk for negative health outcomes for earlier intervention.

Taylor, Kathryn M.↗

Automated Classification of ROSAT Sources Using Heterogeneous Multiwavelength Source Catalogs

We describe an on-line system for automated classification of X-ray sources, ClassX, and present preliminary results of classification of the three major catalogs of ROSAT sources, RASS BSC, RASS FSC, and WGACAT, into six class categories: stars, white dwarfs, X-ray binaries, galaxies, AGNs, and clusters of galaxies. ClassX is based on a machine learning technology. It represents a system of classifiers, each classifier consisting of a considerable number of oblique decision trees. These trees are built as the classifier is 'trained' to recognize various classes of objects using a training sample of sources of known object types. Each source is characterized by a preselected set of parameters, or attributes; the same set is then used as the classifier conducts classification of sources of unknown identity. The ClassX pipeline features an automatic search for X-ray source counterparts among heterogeneous data sets in on-line data archives using Virtual Observatory protocols; it retrieves from those archives all the attributes required by the selected classifier and inputs them to the classifier. The user input to ClassX is typically a file with target coordinates, optionally complemented with target IDs. The output contains the class name, attributes, and class probabilities for all classified targets. We discuss ways to characterize and assess the classifier quality and performance and present the respective validation procedures. Based on both internal and external validation, we conclude that the ClassX classifiers yield reasonable and reliable classifications for ROSAT sources and have the potential to broaden class representation significantly for rare object types.

McGlynn, Thomas↗

Enhanced Surgical Decision-Making Tools in Breast Cancer: Predicting 2-Year Postoperative Physical, Sexual, and Psychosocial Well-Being following Mastectomy and Breast Reconstruction (INSPiRED 004)

Background: We sought to predict clinically meaningful changes in physical, sexual, and psychosocial well-being for women undergoing cancer-related mastectomy and breast reconstruction 2 years after surgery using machine learning (ML) algorithms trained on clinical and patient-reported outcomes data. Patients and Methods: We used data from women undergoing mastectomy and reconstruction at 11 study sites in North America to develop three distinct ML models. We used data of ten sites to predict clinically meaningful improvement or worsening by comparing pre-surgical scores with 2 year follow-up data measured by validated Breast-Q domains. We employed ten-fold cross-validation to train and test the algorithms, and then externally validated them using the 11th site’s data. We considered area-under-the-receiver-operating-characteristics-curve (AUC) as the primary metric to evaluate performance. Results: Overall, between 1454 and 1538 patients completed 2 year follow-up with data for physical, sexual, and psychosocial well-being. In the hold-out validation set, our ML algorithms were able to predict clinically significant changes in physical well-being (chest and upper body) (worsened: AUC range 0.69–0.70; improved: AUC range 0.81–0.82), sexual well-being (worsened: AUC range 0.76–0.77; improved: AUC range 0.74–0.76), and psychosocial well-being (worsened: AUC range 0.64–0.66; improved: AUC range 0.66–0.66). Baseline patient-reported outcome (PRO) variables showed the largest influence on model predictions. Conclusions: Machine learning can predict long-term individual PROs of patients undergoing postmastectomy breast reconstruction with acceptable accuracy. This may better help patients and clinicians make informed decisions regarding expected long-term effect of treatment, facilitate patient-centered care, and ultimately improve postoperative health-related quality of life.

60 APPLIED LIFE SCIENCES↗

Estimating groundwater use and demand in arid Kenya through assimilation of satellite data and in-situ sensors with machine learning toward drought early action

Groundwater is an important source of water for people, livestock, and agriculture during drought in the Horn of Africa. In this work, areas of high groundwater use and demand in drought-prone Kenya were identified and forecasted prior to the dry season. Estimates of groundwater use were extended from a sentinel network of 69 in-situ sensored mechanical boreholes to the region with satellite data and a machine learning model. The sensors contributed 756 site-month observations from June 2017 to September 2021 for model building and validation at a density of approximately one sensor per 3700 sq.km. An ensemble of 19 parameterized algorithms was informed by features including satellite-derived precipitation, surface water availability, vegetation indices, hydrologic land surface modeling, and site characteristics to dichotomize high groundwater pump utilization. Three operational definitions of high demand on groundwater infrastructure were considered: 1) mechanical runtime of pumps greater than a quarter of a day (6+ hr) and daily per capita volume extractions indicative of 2) domestic water needs (35+ L), and 3) intermediate needs including livestock (75+ L). Gridded interpolation of localized groundwater use and demand was provided from 2017 to 2020 and forecasted for the 2021 dry season, June–September 2021. Cross-validated skill for contemporary estimates of daily pump runtime and daily volume extraction to meet domestic and intermediate water needs was 68%, 69%, and 75%, respectively. Forecasts were externally validated with an accuracy of at least 56%, 70%, or 72% for each groundwater use definition. The groundwater maps are accessible to stakeholders including the Kenya National Drought Management Authority (NDMA) and the Famine Early Warning Systems Network (FEWS NET). These maps represent the first operational spatially-explicit sub-seasonal to seasonal (S2S) estimates of groundwater use and demand in the literature. Knowledge of historical and forecasted groundwater use is anticipated to improve decision-making and resource allocation for a range of early warning early action applications.

Katie Fankhauser↗

Development of QSAR models to predict blood-brain barrier permeability

Assessing drug permeability across the blood-brain barrier (BBB) is important when evaluating the abuse potential of new pharmaceuticals as well as developing novel therapeutics that target central nervous system disorders. One of the gold-standard in vivo methods for determining BBB permeability is rodent log BB; however, like most in vivo methods, it is time-consuming and expensive. In the present study, two statistical-based quantitative structure-activity relationship (QSAR) models were developed to predict BBB permeability of drugs based on their chemical structure. The in vivo BBB permeability data were harvested for 921 compounds from publicly available literature, non-proprietary drug approval packages, and University of Washington’s Drug Interaction Database. The cross-validation performance statistics for the BBB models ranged from 82 to 85% in sensitivity and 80–83% in negative predictivity. Additionally, the performance of newly developed models was assessed using an external validation set comprised of 83 chemicals. Overall, performance of individual models ranged from 70 to 75% in sensitivity, 70–72% in negative predictivity, and 78–86% in coverage. The predictive performance was further improved to 93% in coverage by combining predictions across the two software programs. These new models can be rapidly deployed to predict blood brain barrier permeability of pharmaceutical candidates and reduce the use of experimental animals.

59 BASIC BIOLOGICAL SCIENCES↗

Field Validation of Cloud Properties Sensor (SAIL Field Campaign Report)

The purpose of the Field Validation of Cloud Properties Sensor – SAIL campaign was to deploy Aerodyne’s extended-wavelength TWST cloud optical properties sensor (TWST-CPS) in an operationally relevant environment with co-located, externally validated sensors. Colocation with The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s deployment of its second Mobile Facility (AMF2) on the Surface Atmosphere Integrated Field Laboratory (SAIL) campaign at Crested Butte, Colorado was ideal because of the variety of operational sensors that can measure some of the same cloud properties using different modalities. While cloud property sensors have long existed, they tend to be costly to produce and maintain. Our sensor measures absolute spectral radiance over 440-1700 nm and retrieves cloud optical depth (COD), droplet effective radius (Reff), and thermodynamic phase (Phase). Our prototype is built predominantly from off-the-shelf components and uses uncooled spectrometers. A low-cost, easy-to-use sensor such as this could allow deployment at many more sites for greater spatial coverage. Instrument deployment to test robust operations and a new stray-light baffle design, and the continued development of analysis and retrieval algorithms using the data from this deployment, are central technical objectives of Aerodyne Research’s U.S. Department of Energy Small Business Innovative Research Phase 2 contract (DE-SC0020473, Low-cost shortwave spectroradiometer for retrieval of cloud properties).

54 ENVIRONMENTAL SCIENCES↗

Field Validation of Cloud Properties Sensor – SAIL Field Campaign Report

The purpose of the Field Validation of Cloud Properties Sensor – SAIL campaign was to deploy Aerodyne’s extended-wavelength TWST cloud optical properties sensor (TWST-CPS) in an operationally relevant environment with co-located, externally validated sensors. Colocation with The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s deployment of its second Mobile Facility (AMF2) on the Surface Atmosphere Integrated Field Laboratory (SAIL) campaign at Crested Butte, Colorado was ideal because of the variety of operational sensors that can measure some of the same cloud properties using different modalities. While cloud property sensors have long existed, they tend to be costly to produce and maintain. Our sensor measures absolute spectral radiance over 440-1700 nm and retrieves cloud optical depth (COD), droplet effective radius (Reff), and thermodynamic phase (Phase). Our prototype is built predominantly from off-the-shelf components and uses uncooled spectrometers. A low-cost, easy-to-use sensor such as this could allow deployment at many more sites for greater spatial coverage. Instrument deployment to test robust operations and a new stray-light baffle design, and the continued development of analysis and retrieval algorithms using the data from this deployment, are central technical objectives of Aerodyne Research’s U.S. Department of Energy Small Business Innovative Research Phase 2 contract (DE-SC0020473, Low-cost shortwave spectroradiometer for retrieval of cloud properties).

54 ENVIRONMENTAL SCIENCES↗

Quantitative Validation of the Integrated Medical Model (IMM) for ISS Missions

Lifetime Surveillance of Astronaut Health (LSAH) provided observed medical event data on 33 ISS and 111 STS person-missions for use in further improving and validating the Integrated Medical Model (IMM). Using only the crew characteristics from these observed missions, the newest development version, IMM v4.0, will simulate these missions to predict medical events and outcomes. Comparing IMM predictions to the actual observed medical event counts will provide external validation and identify areas of possible improvement. In an effort to improve the power of detecting differences in this validation study, the total over each program ISS and STS will serve as the main quantitative comparison objective, specifically the following parameters: total medical events (TME), probability of loss of crew life (LOCL), and probability of evacuation (EVAC). Scatter plots of observed versus median predicted TMEs (with error bars reflecting the simulation intervals) will graphically display comparisons while linear regression will serve as the statistical test of agreement. Two scatter plots will be analyzed 1) where each point reflects a mission and 2) where each point reflects a condition-specific total number of occurrences. The coefficient of determination (R2) resulting from a linear regression with no intercept bias (intercept fixed at zero) will serve as an overall metric of agreement between IMM and the real world system (RWS). In an effort to identify as many possible discrepancies as possible for further inspection, the -level for all statistical tests comparing IMM predictions to observed data will be set to 0.1. This less stringent criterion, along with the multiple testing being conducted, should detect all perceived differences including many false positive signals resulting from random variation. The results of these analyses will reveal areas of the model requiring adjustment to improve overall IMM output, which will thereby provide better decision support for mission critical applications.

validation↗

Development of a Rational Modeling Approach for the Design, and Optimization of the Multifiltration Unit

This thesis includes the development and verification of an adsorption model for analysis and optimization of the adsorption processes within the International Space Station multifiltration beds. The fixed bed adsorption model includes multicomponent equilibrium and both external and intraparticle mass transfer resistances. Single solute isotherm parameters were used in the multicomponent equilibrium description to predict the competitive adsorption interactions occurring during the adsorption process. The multicomponent equilibrium description used the Fictive Component Analysis to describe adsorption in unknown background matrices. Multicomponent isotherms were used to validate the multicomponent equilibrium description. Column studies were used to develop and validate external and intraparticle mass transfer parameter correlations for compounds of interest. The fixed bed model was verified using a shower and handwash ersatz water which served as a surrogate to the actual shower and handwash wastewater.

Hand, David W.↗

Sensitivity Analysis of the Integrated Medical Model for ISS Programs

Sensitivity analysis estimates the relative contribution of the uncertainty in input values to the uncertainty of model outputs. Partial Rank Correlation Coefficient (PRCC) and Standardized Rank Regression Coefficient (SRRC) are methods of conducting sensitivity analysis on nonlinear simulation models like the Integrated Medical Model (IMM). The PRCC method estimates the sensitivity using partial correlation of the ranks of the generated input values to each generated output value. The partial part is so named because adjustments are made for the linear effects of all the other input values in the calculation of correlation between a particular input and each output. In SRRC, standardized regression-based coefficients measure the sensitivity of each input, adjusted for all the other inputs, on each output. Because the relative ranking of each of the inputs and outputs is used, as opposed to the values themselves, both methods accommodate the nonlinear relationship of the underlying model. As part of the IMM v4.0 validation study, simulations are available that predict 33 person-missions on ISS and 111 person-missions on STS. These simulated data predictions feed the sensitivity analysis procedures. The inputs to the sensitivity procedures include the number occurrences of each of the one hundred IMM medical conditions generated over the simulations and the associated IMM outputs: total quality time lost (QTL), number of evacuations (EVAC), and number of loss of crew lives (LOCL). The IMM team will report the results of using PRCC and SRRC on IMM v4.0 predictions of the ISS and STS missions created as part of the external validation study. Tornado plots will assist in the visualization of the condition-related input sensitivities to each of the main outcomes. The outcomes of this sensitivity analysis will drive review focus by identifying conditions where changes in uncertainty could drive changes in overall model output uncertainty. These efforts are an integral part of the overall verification, validation, and credibility review of IMM v4.0.

medical equipment↗