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At least 181 records · Page 10

Meeting Global Health Needs via Infectious Disease Forecasting: Development of a Reliable Data-Driven Framework

Infectious diseases (IDs) have a significant detrimental impact on global health. Timely and accurate ID forecasting can result in more informed implementation of control measures and prevention policies. To meet the operational decision-making needs of real-world circumstances, we aimed to build a standardized, reliable, and trustworthy ID forecasting pipeline and visualization dashboard that is generalizable across a wide range of modeling techniques, IDs, and global locations. We forecasted 6 diverse, zoonotic diseases (brucellosis, campylobacteriosis, Middle East respiratory syndrome, Q fever, tick-borne encephalitis, and tularemia) across 4 continents and 8 countries. We included a wide range of statistical, machine learning, and deep learning models (n=9) and trained them on a multitude of features (average n=2326) within the One Health landscape, including demography, landscape, climate, and socioeconomic factors. The pipeline and dashboard were created in consideration of crucial operational metrics—prediction accuracy, computational efficiency, spatiotemporal generalizability, uncertainty quantification, and interpretability—which are essential to strategic data-driven decisions. While no single best model was suitable for all disease, region, and country combinations, our ensemble technique selects the best-performing model for each given scenario to achieve the closest prediction. For new or emerging diseases in a region, the ensemble model can predict how the disease may behave in the new region using a pretrained model from a similar region with a history of that disease. The data visualization dashboard provides a clean interface of important analytical metrics, such as ID temporal patterns, forecasts, prediction uncertainties, and model feature importance across all geographic locations and disease combinations. As the need for real-time, operational ID forecasting capabilities increases, this standardized and automated platform for data collection, analysis, and reporting is a major step forward in enabling evidence-based public health decisions and policies for the prevention and mitigation of future ID outbreaks.

60 APPLIED LIFE SCIENCES↗

Co-Simulation of Electric Power Distribution Systems and Buildings including Ultra-Fast HVAC Models and Optimal DER Control

Smart homes and virtual power plant (VPP) controls are growing fields of research with potential for improved electric power grid operation. A novel testbed for the co-simulation of electric power distribution systems and distributed energy resources (DERs) is employed to evaluate VPP scenarios and propose an optimization procedure. DERs of specific interest include behind-the-meter (BTM) solar photovoltaic (PV) systems as well as heating, ventilation, and air-conditioning (HVAC) systems. The simulation of HVAC systems is enabled by a machine learning procedure that produces ultra-fast models for electric power and indoor temperature of associated buildings that are up to 133 times faster than typical white-box implementations. Hundreds of these models, each with different properties, are randomly populated into a modified IEEE 123-bus test system to represent a typical U.S. community. Advanced VPP controls are developed based on the Consumer Technology Association (CTA) 2045 standard to leverage HVAC systems as generalized energy storage (GES) such that BTM solar PV is better utilized locally and occurrences of distribution system power peaks are reduced, while also maintaining occupant thermal comfort. An optimization is performed to determine the best control settings for targeted peak power and total daily energy increase minimization with example peak load reductions of 25+%.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Multichannel electrochemical microbial detection unit

The paper describes the design and capabilities of a compact multichannel electrochemical unit devised to detect and automatically indicate detection time length of bacteria. By connecting this unit to a strip-chart recorder, a permanent record is obtained of the end points and growth curves for each of eight channels. The experimental setup utilizing the multichannel unit consists of a test tube (25 by 150 mm) containing a combination redox electrode plus 18 ml of lauryl tryptose broth and positioned in a 35-C water bath. Leads from the electrodes are connected to the multichannel unit, which in turn is connected to a strip-chart recorder. After addition of 2.0 ml of inoculum to the test tubes, depression of the push-button starter activates the electronics, timer, and indicator light for each channel. The multichannel unit is employed to test tenfold dilutions of various members of the Enterobacteriaceae group, and a typical dose-response curve is presented.

Wilkins, J. R.↗

Operational Modal Analysis of the Artemis I Dynamic Rollout Test and Wet Dress Rehearsal

NASA has developed an expendable heavy lift launch vehicle capability, the Space Launch System (SLS), to support lunar and deep space exploration. The uncrewed Artemis I was the first flight of this new launch vehicle and tested critical systems for the upcoming crewed Artemis II flight to the moon. Accelerations were recorded at a multitude of locations on Artemis, the Mobile Launcher (ML), and the Crawler Transporter (CT)during the rollout of Artemis I from the Vehicle Assembly Building (VAB) to Launch Pad 39B March 2022 and is referred to as the Artemis I Dynamic Rollout Test (DRT). While Artemis I was at Launch Pad 39B, the Wet Dress Rehearsal (WDR) was performed to demonstrate launch readiness and acceleration measurements were also recorded. Finally, Artemis I rolled back from Launch Pad 39B to the VAB in April 2022, where acceleration measurements were also recorded and is referred to as the rollback portion of DRT. Because the forces during rollout and at the launch pad acting on Artemis I, the ML, and the CT are not directly measurable, Operational Modal Analysis (OMA) techniques, instead of traditional Experimental Modal Analysis (EMA) techniques, were used to identify modal characteristics. The OMA analysis of DRT and WDR directly builds upon the lessons learned from the OMA analysis of an earlier rollout of the ML from the VAB. DRT and WDR dynamic characteristics will be used to support SLS Integrated Modal Test finite element model correlation efforts and Exploration Ground System ML and CT finite element model verification and validation, which are part of the Building Block approach the Space Launch System program has implemented. The dynamic characteristics extracted from DRT as well as the rollout acceleration time histories themselves will be used in the development of generic rollout forcing functions that will provide refined estimates of the Artemis IV rollout forces, which will have the heavier and larger SLS Block 1B launch vehicle and Mobile Launcher 2 (ML-2). This paper briefly describes Artemis I, the ML, and the CT physical characteristics, DRT rollout/rollback and WDR data collection, the challenges in implementing OMA techniques due in part to the CT harmonics, and how these challenges were overcome to obtain the Artemis I DRT configuration and WDR configuration modal characteristics.

Apollo↗

Experiments with solid particle seeding

Kaoline, a hydrated aluminum silicate clay, is investigated as a seeding material for laser velocimetry. It is inexpensive but is polydispersed with some of the fineparticles being too large to follow wind tunnel flow and is in the form of nonspherical platelets having an aspect ratio of approximately 4/1. Gravity sedimentation experiments as a means of narrowing the fineparticle sizes distribution are being conducted. The fineparticle size distribution of Engelhard ASP 200 kaolin suspended in ethanol (0.00792 grams kaolin/ml ethanol) as received, after 24 hours gravity sedimentation and after 48 hours sedimentation, respectively is shown. A shearing atomizer is used to inject the fineparticles. Gravity sedimentation is carried out in an 800 ml pyrex beaker. Following gravity sedimentation, the top 3.5 inches are siphoned from the liquid, which has a column height of 4.5 inches. In a like manner, longer settling times will serve to further narrow the fineparticle distribution range. As successive sedimentations are effected, the number of fineparticles per unit volume of ethanol decreased markedly.

Nichols, C. E., Jr.↗

LipidOz enables automated elucidation of lipid carbon–carbon double bond positions from ozone-induced dissociation mass spectrometry data

Lipids play essential roles in many biological processes and disease pathology, but unambiguous identification of lipids is complicated by the presence of multiple isomeric species differing by fatty acyl chain length, stereospecifically numbered (sn) position, and position/stereochemistry of double bonds. Conventional liquid chromatography-mass spectrometry (LC-MS/MS) analyses enable the determination of fatty acyl chain lengths (and in some cases sn position) and number of double bonds, but not carbon-carbon double bond positions. Ozone-induced dissociation (OzID) is a gas-phase oxidation reaction that produces characteristic fragments from lipids containing double bonds. OzID can be incorporated into ion mobility spectrometry (IMS)-MS instruments for the structural characterization of lipids, including additional isomer separation and confident assignment of double bond positions. The complexity and repetitive nature of OzID data analysis and lack of software tool support have limited the application of OzID for routine lipidomics studies. Here, we present an open-source Python tool, LipidOz, for the automated determination of lipid double bond positions from OzID-IMS-MS data, which employs a combination of traditional automation and deep learning approaches. Our results demonstrate the ability of LipidOz to robustly assign double bond positions for lipid standard mixtures and complex lipid extracts, enabling practical application of OzID for future lipidomics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

EnZymClass: Substrate specificity prediction tool of plant acyl-ACP thioesterases based on ensemble learning

Characterizing the functional properties of plant acyl-ACP thioesterases (TEs), a key enzyme class used in the production of renewable oleochemicals in microbial hosts, experimentally, can be an expensive and time consuming process since it requires manual screening of thousands of candidates in a database. Using amino acid sequence to computationally predict an enzyme’s function might accelerate this process; however obtaining the necessary amount of information on previously characterized enzymes and their respective sequences required by standard Machine Learning (ML) based approaches to accurately infer sequence-function relationships can be prohibitive, especially with a low-throughput testing cycle. Experimental noise, unbalanced dataset where high sequence similarity does not always imply identical functional properties will further prevent robust prediction performance. Herein we present a ML method, Ensemble method for enZyme Classification (EnZymClass), that is specifically designed to address these issues. We used EnZymClass to classify TEs into short, long and mixed free fatty acid substrate specificity categories. While general guidelines for inferring substrate specificity have been proposed before, prediction of chain-length preference from primary sequence has remained elusive for plant acyl-ACP TEs. By applying EnZymClass to a subset of TEs in the ThYme database, we identified two medium chain TEs, ClFatB3 and CwFatB2, with previously uncharacterized activity in E. coli fatty acid production hosts.

59 BASIC BIOLOGICAL SCIENCES↗

deeprob/ThioesteraseEnzymeSpecificity: EnZymClass-first-release

Characterizing the functional properties of plant acyl-ACP thioesterases (TEs), a key enzyme class used in the production of renewable oleochemicals in microbial hosts, experimentally, can be an expensive and time consuming process since it requires manual screening of thousands of candidates in a database. Using amino acid sequence to computationally predict an enzyme’s function might accelerate this process; however obtaining the necessary amount of information on previously characterized enzymes and their respective sequences required by standard Machine Learning (ML) based approaches to accurately infer sequence-function relationships can be prohibitive, especially with a low-throughput testing cycle. Experimental noise, unbalanced dataset where high sequence similarity does not always imply identical functional properties will further prevent robust prediction performance. Herein we present a ML method, Ensemble method for enZyme Classification (EnZymClass), that is specifically designed to address these issues. We used EnZymClass to classify TEs into short, long and mixed free fatty acid substrate specificity categories. While general guidelines for inferring substrate specificity have been proposed before, prediction of chain-length preference from primary sequence has remained elusive for plant acyl-ACP TEs. By applying EnZymClass to a subset of TEs in the ThYme database, we identified two medium chain TEs, ClFatB3 and CwFatB2, with previously uncharacterized activity in E. coli fatty acid production hosts.

Banerjee, Deepro↗

Simulated Microgravity Induces SOST/Sclerostin Upregulation in Osteocytes

Osteocytes are theorized to be the mechanosensors and transducers of mechanical forces in bone, yet the biological mechanism of this action remains elusive. Recent evidence suggests that SOST/Sclerostin is an important regulator of mechano-transduction. To investigate the molecular mechanisms of SOST/Sclerostin regulation under in-vitro and ex-vivo unloading we used the NASA Rotating Wall Vessel(RWV) Bioreactor. For in-vitro experiments, MLOY-4 osteocytic cells were seeded at a concentration of 250,000 cells onto 3D collagen scaffold (BD). Scaffolds (4 per condition) were either rotated in a vertical 50ml NASA/bioreactor vessel at 18 rpm (unloaded), cultured in a horizontal 50 ml NASA bioreactor vessel at 18 rpm (control for the sheared environment of vertical rotating vessel), or cultured in a static T-75 cm dish (static condition ) for 7days. For ex-vivo experiments, calvaria bones were harvested from 12-week old C57/Bl6 mice and sequentially digested with type I/II collagenase to remove periosteal osteoblasts. Calvaria halves (10 per condition) were then exposed to the same set of culture conditions described above. Simulated unloading, as achieved in the NASA RWV, resulted in enlarged, round osteocytes, as assessed by H&E staining, that was reminiscent of prior reports of unloading causing loss of osteocyte morphology and dendritic network connectivity. Semiquantitative realtime qPCR and immunohistochemistry from both in-vitro and ex-vivo RWV experiments demonstrated a four-fold up-regulation of SOST/Sclerostin. Furthermore, mRNA of the transcriptional SOST enhancer Mef2C was upregulated 1.4 fold in ex-vivo calvaria subjected to unloading conditions of the NASA RWV, suggesting that Mef2C might be an important regulator of mechano-sensation. These findings are consistent with results from seven day hindlimb unloading experiments, C57/B6 females, conducted in our laboratory and validate the use of the NASA RWV as a tool to study osteocyte mechanotransduction

Spatz, Jordan↗

Cyclotron production of a 204 Bi/ 204m Pb generator by 24 MeV proton irradiation of natural Pb foil targets

This work focuses on the formation of a generator of 204 Bi/ 204m Pb for future applications in perturbed angular correlation spectroscopy and biological radiotracing with lead and bismuth isotopes. Generators were formed from the irradiation of natural Pb targets with 24 MeV protons producing 203,204,205,206,207 Bi that were rapidly dissolved in 3 M HNO 3 and 30 % H 2 O 2 and exchanged into a 0.1 M HCl matrix. Use of 100 mg anion exchange resin (AG 1-x8) allowed 203,204m Pb to be eluted in 600 μL of 0.1 M HCl. Furthermore, the longer-lived 205,206 Bi were eluted in 5 mL or 3 mL of either 0.25 M sodium acetate buffer pH 4.4 or 1.0 M H 2 SO 4 . Initial radiolabeling was conducted with eluted 206 Bi using DTPA and DOTA and 203 Pb using TCMC-Azide.

07 ISOTOPE AND RADIATION SOURCES↗

Predictive models of long COVID

Background: The cause and symptoms of long COVID are poorly understood. It is challenging to predict whether a given COVID-19 patient will develop long COVID in the future. Methods: We used electronic health record (EHR) data from the National COVID Cohort Collaborative to predict the incidence of long COVID. We trained two machine learning (ML) models — logistic regression (LR) and random forest (RF). Features used to train predictors included symptoms and drugs ordered during acute infection, measures of COVID-19 treatment, pre-COVID comorbidities, and demographic information. We assigned the ‘long COVID’ label to patients diagnosed with the U09.9 ICD10-CM code. The cohorts included patients with (a) EHRs reported from data partners using U09.9 ICD10-CM code and (b) at least one EHR in each feature category. We analysed three cohorts: all patients (n = 2,190,579; diagnosed with long COVID = 17,036), inpatients (149,319; 3,295), and outpatients (2,041,260; 13,741). Findings: LR and RF models yielded median AUROC of 0.76 and 0.75, respectively. Ablation study revealed that drugs had the highest influence on the prediction task. The SHAP method identified age, gender, cough, fatigue, albuterol, obesity, diabetes, and chronic lung disease as explanatory features. Models trained on data from one N3C partner and tested on data from the other partners had average AUROC of 0.75. Interpretation: ML-based classification using EHR information from the acute infection period is effective in predicting long COVID. SHAP methods identified important features for prediction. Cross-site analysis demonstrated the generalizability of the proposed methodology.

60 APPLIED LIFE SCIENCES↗

Human Factors for Machine Learning in Astronomy

In this work, we present a collection of human-centered pitfalls that can occur when using machine learning tools and techniques in modern astronomical research, and we recommend best practices in order to mitigate these pitfalls. Human concerns affect the adoption and evolution of machine learning (ML) techniques in both existing workflows and work cultures. We use current and future surveys such as ZTF and LSST, the data that they collect, and the techniques implemented to process that data as examples of these challenges and the potential application of these best practices, with the ultimate goal of maximizing the discovery potential of these surveys.

astronomy, machine learning, human factors, trust,↗

Results of the NY-Alesund ozone measurements intercomparison NAOMI

Worldwide, about ten Differential Absorption Lidars are used for long-term monitoring of stratospheric ozone. These systems are an important component of the Network for the Detection of Stratospheric Change. Although DIALs are self-calibrating in principle, regular intercomparisons with other ozone-lidars, microwave radiometers or ozone-sondes are highly desirable to ensure high data quality at a well known level. The Network for the Detection of Stratospheric Change (NDSC) validation policy suggests that such intercomparisons be "blind", meaning all participants submit their data to an impartial referee, without seeing results from the other participants. Here we report on the "blind" intercomparison taking place from January 20th to February 10th 1998 at Ny-Alesund, Spitsbergen (78.92 deg N, 11.95 deg E). Participating groups were from the Alfred Wegener Institute, Potsdam, operating the NDSC DIAL system at Ny-Alesund, from the University of Bremen operating the NDSC microwave radiometer for ozone profiling at Ny-Alesund, and the NASA Goddard Space Flight Center group with the "NDSC travelling standard" STROZ-LITE. The first author acted as the impartial referee. Also used for the intercomparison were data from ECC-6A/Vaisala RS80 ozone sondes routinely launched at Ny-Alesund by the AWI group. A 1% KI solution (3 ml) and the 1986 ECC pump correction (1.092 at 5 hPa) are used. The ECC-data were available to all participants during the campaign and thus were not "blind". Table 1 summarizes the expected performance of the instruments participating in the ozone intercomparison reported in this paper.

Steinbrecht, W.↗

Brain Gene Expression Signatures From Cerebrospinal Fluid Exosome RNA Profiling

While the Visual Impairment and Intracranial Pressure (VIIP) syndrome observations have focused on ocular symptoms, spaceflight has been also associated with a number of other performance and neurologic signs, such as headaches, cognitive changes, vertigo, nausea, sleep/circadian disruption and mood alterations, which, albeit likely multifactorial, can also result from elevation of intracranial pressure (ICP). We therefore hypothesize that these various symptoms are caused by disturbances in the neurophysiology of the brain structures and are correlated with molecular markers in the cerebrospinal fluid (CSF) as indicators of neurophysiological changes. Exosomes are 30-200 nm microvesicles shed into all biofluids, including blood, urine, and CSF, carrying a highly rich source of intact protein and RNA cargo. Exosomes have been identified in human CSF, and their proteome and RNA pool is a potential new reservoir for biomarker discovery in neurological disorders. The purpose of this study is to investigate changes in brain gene expression via exosome analysis in patients suffering from ICP elevation of varied severity (idiopathic intracranial hypertension -IIH), a condition which shares some of the neuroophthalmological features of VIIP, as a first step toward obtaining evidence suggesting that cognitive function and ICP levels can be correlated with biomarkers in the CSF. Our preliminary work, reported last year, validated the exosomal technology applicable to CSF analysis and demonstrated that it was possible to obtain gene expression evidence of inflammation processes in traumatic brain injury patients. We are now recruiting patients with suspected IIH requiring lumbar puncture at Baylor College of Medicine. Both CSF (5 ml) and human plasma (10 ml) are being collected in order to compare the pattern of differentially expressed genes observed in CSF and in blood. Since blood is much more accessible than CSF, we would like to determine whether plasma biomarkers for elevated ICP can be identified. This may eventually lead to a blood test to diagnose intracranial hypertension.

Zanello, S. B.↗

Machine learning reveals sequence-function relationships in family 7 glycoside hydrolases

Family 7 glycoside hydrolases (GH7) are among the principal enzymes for cellulose degradation in nature and industrially. These important enzymes are often bimodular, including a catalytic domain and carbohydrate binding module (CBM) attached via a flexible linker, and exhibit an active site that binds cello-oligomers of up to ten glucosyl moieties. GH7 cellulases consist of two major subtypes: cellobiohydrolases (CBH) and endoglucanases (EG). Despite the critical importance of GH7 enzymes, there remain gaps in our understanding of how GH7 sequence and structure relate to function. Here, we employed machine learning to gain data-driven insights into relationships between sequence, structure, and function across the GH7 family. Machine-learning models, trained only on the number of residues in the active-site loops as features, were able discriminate GH7 CBHs and EGs with up to 99% accuracy, demonstrating that the lengths of loops A4, B2, B3, and B4 strongly correlate with functional subtype across the GH7 family. Classification rules were derived such that specific residues at 42 different sequence positions each predicted the functional subtype with accuracies surpassing 87%. A random forest model trained on residues at 19 positions in the catalytic domain predicted the presence of a CBM with 89.5% accuracy. Our ML results recapitulate, as top-performing features, a substantial number of the sequence positions determined by previous experimental studies to play vital roles in GH7 activity. We surmise that the yet-to-be-explored sequence positions among the top-performing features also contribute to GH7 functional variation and may be exploited to understand and manipulate function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Evaluation of Machine Learning Models for Automated Data Analysis in In-Service Nuclear Power Plant Inspections

The commercial nuclear power industry is facing a potential shortage of certified nondestructive evaluation (NDE) analysts to meet future in-service inspection demands. Automated data analysis (ADA) currently supports human inspectors in tasks such as eddy current evaluations for steam generator examinations. Machine learning (ML) systems are nearing the capability to pass performance demonstration tests for ultrasonic testing (UT) inspections of reactor pressure vessel upper head penetrations in nuclear power plants (NPPs). Current research and development is focused on assisted analysis (AA) of ADA versus fully automated examinations. This presentation will cover assessment of ML flaw detection on dissimilar metal weld (DMW) piping joints.

36 MATERIALS SCIENCE↗

Design and Validation of a High-Throughput Reductive Catalytic Fractionation Method

Reductive catalytic fractionation (RCF) is a promising method to extract and depolymerize lignin from biomass, and bench-scale studies have enabled considerable progress in the past decade. RCF experiments are typically conducted in pressurized batch reactors with volumes ranging between 50 and 1000 mL, limiting the throughput of these experiments to one to six reactions per day for an individual researcher. Here, we report a high-throughput RCF (HTP-RCF) method in which batch RCF reactions are conducted in 1 mL wells machined directly into Hastelloy reactor plates. The plate reactors can seal high pressures produced by organic solvents by vertically stacking multiple reactor plates, leading to a compact and modular system capable of performing 240 reactions per experiment. Using this setup, we screened solvent mixtures and catalyst loadings for hydrogen-free RCF using 50 mg poplar and 0.5 mL reaction solvent. The system of 1:1 isopropanol/methanol showed optimal monomer yields and selectivity to 4-propyl substituted monomers, and validation reactions using 75 mL batch reactors produced identical monomer yields. To accommodate the low material loadings, we then developed a workup procedure for parallel filtration, washing, and drying of samples and a 1H nuclear magnetic resonance spectroscopy method to measure the RCF oil yield without performing liquid-liquid extraction. As a demonstration of this experimental pipeline, 50 unique switchgrass samples were screened in RCF reactions in the HTP-RCF system, revealing a wide range of monomer yields (21-36%), S/G ratios (0.41-0.93), and oil yields (40-75%). These results were successfully validated by repeating RCF reactions in 75 mL batch reactors for a subset of samples. We anticipate that this approach can be used to rapidly screen substrates, catalysts, and reaction conditions in high-pressure batch reactions with higher throughput than standard batch reactors.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗

AI/ML-assisted Design of Phosphate Glass and Ceramic Nuclear Waste Forms

Borosilicate glass is the widely accepted waste form for immobilization of high and medium level nuclear wastes. Advances in nuclear energies and new reactor designs require the development of new waste forms. For example, wastes from molten salt reactors and reprocessing of nuclear fuels lead to salt-based wastes that are difficult to be immobilized by conventional borosilicate glasses due to limited solubility and waste loading. In designing new waste forms, machine learning (ML) and artificial intelligence (AI) based approaches are much needed and can be beneficial in enabling a more efficient design in large parameter spaces as compared to traditional Edisonian trial-and-error approaches. Here, we report in this paper the rationale and latest progress of our ML/AI-based design of phosphate-based waste forms.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗