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At least 109 records · Page 6

Putting AlphaFold models to work with phenix.process_predicted_model and ISOLDE

AlphaFold has recently become an important tool in providing models for experimental structure determination by X-ray crystallography and cryo-EM. Large parts of the predicted models typically approach the accuracy of experimentally determined structures, although there are frequently local errors and errors in the relative orientations of domains. Importantly, residues in the model of a protein predicted by AlphaFold are tagged with a predicted local distance difference test score, informing users about which regions of the structure are predicted with less confidence. AlphaFold also produces a predicted aligned error matrix indicating its confidence in the relative positions of each pair of residues in the predicted model. The phenix.process_predicted_model tool downweights or removes low-confidence residues and can break a model into confidently predicted domains in preparation for molecular replacement or cryo-EM docking. These confidence metrics are further used in ISOLDE to weight torsion and atom–atom distance restraints, allowing the complete AlphaFold model to be interactively rearranged to match the docked fragments and reducing the need for the rebuilding of connecting regions.

59 BASIC BIOLOGICAL SCIENCES↗

Increasing Cognitive Ability/Reserve Using Software – Pilot (ICARUS-Pilot)

BACKGROUND This research study was competitively awarded under the 2022 JSC Innovation Charge Account (ICA) program administered by NASA Johnson Space Center’s Joint Technology Working Group. Study period of performance was May through September 2022, with a maximum allowed procurement budget of $10K. The study sought to quantify and assess the potential benefit of using commercial-off-the-shelf (COTS) cognitive training software to improve cognitive performance in an astronaut-like terrestrial population. METHODS Five volunteer research participants were recruited from the JSC employee population to mimic certain demographic characteristics of the NASA astronaut population (age, education/discipline). Participant cognitive performance was assessed before and after executing eighteen sessions of remote cognitive training executed nominally three times per week using six exercises within an adaptive app-based COTS software package (BrainHQ, Posit Science) on study-provided tablets. Pre- and post-training cognitive performance was measured using internal assessments in BrainHQ as well as Cognition Test Battery (CTB) version ISS B01 v3 (3.0.9-201710021500), an independent software test developed specifically for NASA and used currently in research studies on astronauts. BrainHQ exercises were posited to map well or partially to several CTB sub-tests. Participants provided feedback on their study experience formally via semi-structured interview at the conclusion of testing and informally throughout the study if they encountered issues. RESULTS The enrolled ICARUS-Pilot study participants generally matched Artemis crew demographic characteristics. Four of five participants have completed study training and assessment activities as of the writing of this abstract. These test participants complied well with desired training session frequency and duration yielding an average cumulative active training duration of 15 hours over an average of 45 days; participants showed 78% average improvement in metric performance for the six trained exercises, with an associated overall 33%ile ranking increase against performance of the entire BrainHQ subscribing population for internal pre/post assessment, agreeing with post-study survey self-reported performance increases. CTB overall feedback scoring, not corrected for learning effects, showed an average of 19% performance improvement across its 10 performance measures over the training period for the completed participants. Detailed analyses will be conducted once participant data collection for the study is complete and the resulting dataset is fully populated. DISCUSSION These preliminary results provide a positive trend for the effectiveness of the training approach, but further analysis will be needed to establish significance, investigate far transfer, and suggest the needed participant pool size for subsequent efforts to achieve statistically significant outcomes given similar results. The pilot study has already been helpful by allowing the study team to learn a great deal about the capabilities and limitations of the COTS software package that will be reflected in future proposals along with revised timelines for study execution and test participant management. From participant feedback, one common thread regarding the COTS training was that it felt overly repetitive – future proposals should reassess overall training duration, available levels for each trained exercise, and the behavior of the BrainHQ internal scheduler in determining which exercises should be trained and for how long. If the final analysis of this feasibility study ultimately supports it, the study team will recommend further investigation to fully evaluate this potential countermeasure and optimize its implementation. Future proposals would cite this feasibility study’s outcome and would seek to refine the training protocol and obtain statistically significant results for cognitive performance increases as well as retention data.

cognitive training↗

Increasing Cognitive Ability/Reserve Using Software – Pilot (ICARUS-Pilot)

Background: This research study was competitively awarded under the 2022 JSC Innovation Charge Account (ICA) program administered by NASA Johnson Space Center’s Joint Technology Working Group. Study period of performance was May through September 2022, with a maximum allowed procurement budget of $10K. The study sought to quantify and assess the potential benefit of using commercial-off-the-shelf (COTS) cognitive training software to improve cognitive performance in an astronaut-like terrestrial population. Methods: Five volunteer research participants were recruited from the JSC employee population to mimic certain demographic characteristics of the NASA astronaut population (age, education/discipline). Participant cognitive performance was assessed before and after executing eighteen sessions of remote cognitive training executed nominally three times per week using six exercises within an adaptive app-based COTS software package (BrainHQ, Posit Science) on study-provided tablets. Pre- and post-training cognitive performance was measured using internal assessments in BrainHQ as well as Cognition Test Battery (CTB) version ISS B01 v3 (3.0.9-201710021500), an independent software test developed specifically for NASA and used currently in research studies on astronauts. BrainHQ exercises were posited to map well or partially to several CTB sub-tests. Participants provided feedback on their study experience formally via semi-structured interview at the conclusion of testing and informally throughout the study if they encountered issues. Results: The enrolled ICARUS-Pilot study participants generally matched Artemis crew demographic characteristics. Four of five participants have completed study training and assessment activities as of the writing of this abstract. These test participants complied well with desired training session frequency and duration yielding an average cumulative active training duration of 15 hours over an average of 45 days; participants showed 78% average improvement in metric performance for the six trained exercises, with an associated overall 33%ile ranking increase against performance of the entire BrainHQ subscribing population for internal pre/post assessment, agreeing with post-study survey self-reported performance increases. CTB overall feedback scoring, not corrected for learning effects, showed an average of 19% performance improvement across its 10 performance measures over the training period for the completed participants. Detailed analyses will be conducted once participant data collection for the study is complete and the resulting dataset is fully populated. Discussion: These preliminary results provide a positive trend for the effectiveness of the training approach, but further analysis will be needed to establish significance, investigate far transfer, and suggest the needed participant pool size for subsequent efforts to achieve statistically significant outcomes given similar results. The pilot study has already been helpful by allowing the study team to learn a great deal about the capabilities and limitations of the COTS software package that will be reflected in future proposals along with revised timelines for study execution and test participant management. From participant feedback, one common thread regarding the COTS training was that it felt overly repetitive – future proposals should reassess overall training duration, available levels for each trained exercise, and the behavior of the BrainHQ internal scheduler in determining which exercises should be trained and for how long. If the final analysis of this feasibility study ultimately supports it, the study team will recommend further investigation to fully evaluate this potential countermeasure and optimize its implementation. Future proposals would cite this feasibility study’s outcome and would seek to refine the training protocol and obtain statistically significant results for cognitive performance increases as well as retention data.

cognitive training↗

Classification of River Catchments in the Contiguous United States: Code, Dataset, Similarity Patterns, and Resulting Classes

This dataset serves as supplementary information for the paper by Ciulla F. and Varadharajan C. A Network Approach for Multiscale Catchment Classification using Traits (see reference 1). It contains environmental and physical catchment traits, such as temperatures, precipitation, land use and human interference, from 9067 sites across the contiguous United States (CONUS). The purpose of this dataset is to provide information for a better trait-based categorization of river catchments in the CONUS using networks as an analytical tool. The traits variables match the ones present in the GAGES-II dataset and the preprocessing steps are described in the Methods section (processed_dataset.csv). Additionally we include the topologies (nodes, edges and clusters, also referred as classes) of the catchment network and traits network generated by said dataset (csv and json files). A series of tables support the information carried by the network providing more detailed descriptions of cluster components (SI1.pdf). A summary of all the plots of clusters of catchments with at least 50 nodes is provided (SI2.pdf). The characteristic traits for each cluster of catchments is presented as z-score (traits_categories_zscores_per_catchment_class.csv). The link to the hydrological behavior of clusters of catchments is displayed by boxplots, each describing a particular river discharge index (SI3.pdf). Both csv and json files can be read by common text editors but the data contained into them can be better handled using programming languages like python and database oriented libraries like pandas. Pdf files can be read by any pdf reader software.[02-23-2024] Update: The code and datasets necessary to reproduce the results of the study are available as a zipped repository (code_datasets_catchments_similarity.zip).

54 ENVIRONMENTAL SCIENCES↗

Heterogeneous Point Set Transformers for Segmentation of Multiple View Particle Detectors

NOvA is a long-baseline neutrino oscillation experiment that detects neutrino particles from the NuMI beam at Fermilab. Before data from this experiment can be used in analyses, raw hits in the detector must be matched to their source particles, and the type of each particle must be identified. This task has commonly been done using a mix of traditional clustering approaches and convolutional neural networks (CNNs). Due to the construction of the detector, the data is presented as two sparse 2D images: an XZ and a YZ view of the detector, rather than a 3D representation. We propose a point set neural network that operates on the sparse matrices with an operation that mixes information from both views. Our model uses less than 10% of the memory required using previous methods while achieving a 96.8% AUC score, a higher score than obtained when both views are processed independently (85.4%).

Robles, Edgar E. [UC, Irvine (main)]↗

Advancing the Prediction of MS/MS Spectra Using Machine Learning

Tandem mass spectrometry (MS/MS) is an important tool for the identification of small molecules and metabolites where resultant spectra are most commonly identified by matching them with spectra in MS/MS reference libraries. While popular, this strategy is limited by the contents of existing reference libraries. In response to this limitation, various methods are being developed for the in silico generation of spectra to augment existing libraries. Recently, machine learning and deep learning techniques have been applied to predict spectra with greater speed and accuracy. Here, in this work, we investigate the challenges these algorithms face in achieving fast and accurate predictions on a wide range of small molecules. The challenges are often amplified by the use of generic machine learning benchmarking tactics, which lead to misleading accuracy scores. Curating data sets, only predicting spectra for sufficiently high collision energies, and working more closely with experimental mass spectrometrists are recommended strategies to improve overall prediction accuracy in this nuanced field.

47 OTHER INSTRUMENTATION↗

MS1Connect: a mass spectrometry run similarity measure

Abstract Motivation Interpretation of newly acquired mass spectrometry data can be improved by identifying, from an online repository, previous mass spectrometry runs that resemble the new data. However, this retrieval task requires computing the similarity between an arbitrary pair of mass spectrometry runs. This is particularly challenging for runs acquired using different experimental protocols. Results We propose a method, MS1Connect, that calculates the similarity between a pair of runs by examining only the intact peptide (MS1) scans, and we show evidence that the MS1Connect score is accurate. Specifically, we show that MS1Connect outperforms several baseline methods on the task of predicting the species from which a given proteomics sample originated. In addition, we show that MS1Connect scores are highly correlated with similarities computed from fragment (MS2) scans, even though these data are not used by MS1Connect. Availability and implementation The MS1Connect software is available at https://github.com/bmx8177/MS1Connect. Supplementary information Supplementary data are available at Bioinformatics online.

47 OTHER INSTRUMENTATION↗

Photometric redshifts for the S-PLUS Survey: Is machine learning up to the task?

The Southern Photometric Local Universe Survey (S-PLUS) is a novel project that aims to map the Southern Hemisphere using a twelve filter system, comprising five broad-band SDSS-like filters and seven narrow-band filters optimized for important stellar features in the local universe. In this paper we use the photometry and morphological information from the first S-PLUS data release (S-PLUS DR1) cross-matched to unWISE data and spectroscopic redshifts from Sloan Digital Sky Survey DR15. We explore three different machine learning methods (Gaussian Processes with GPz and two Deep Learning models made with TensorFlow) and compare them with the currently used template-fitting method in the S-PLUS DR1 to address whether machine learning methods can take advantage of the twelve filter system for photometric redshift prediction. Using tests for accuracy for both single-point estimates such as the calculation of the scatter, bias, and outlier fraction, and probability distribution functions (PDFs) such as the Probability Integral Transform (PIT), the Continuous Ranked Probability Score (CRPS) and the Odds distribution, we conclude that a deep-learning method using a combination of a Bayesian Neural Network and a Mixture Density Network offers the most accurate photometric redshifts for the current test sample. In conclusion, it achieves single-point photometric redshifts with scatter (σ NMAD ) of 0.023, normalized bias of -0.001, and outlier fraction of 0.64% for galaxies with r_auto magnitudes between 16 and 21.

79 ASTRONOMY AND ASTROPHYSICS↗

How Dynamic Time Warping Can Assist Conventional Cross-correlation

Waveform cross-correlation is a sensitive phase-matched filtering technique that can detect seismic events for nuclear explosion monitoring. However, there are outstanding challenges with correlation detectors, most notably a direct dependence on the completeness of the waveform template library. To ameliorate these challenges, we investigate how dynamic time warping (DTW) may make waveform correlation more robust. DTW analyzes the differences between two time series and attempts to “warp” one time series relative to another in a recursive manner. We apply DTW to synthetic earthquake and recorded explosion templates to expand the capability of correlation detectors. We explore what conditions (e.g., source, station distance, frequency bands) and/or DTW algorithms generate stronger correlation scores. We show that DTW performs well on noisy signals and can dramatically improve the cross-correlation coefficient between a template and data-stream waveform. We conclude with recommendations on how to utilize DTW in nuclear monitoring detection.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Determining Catalytically Relevant Surfaces through Coverage-Dependent Lattice Gas Models: Carbon Adsorption on Fe(100)

Here, we have quantified the C–C lateral interactions on Fe(100) using a density functional theory (DFT)-parameterized lattice gas cluster expansion (LG CE) model trained using 265 unique configurations spanning a C coverage from 0 to 1 monolayer (ML). Our LG CE model shows high predictive accuracy with a leave-multiple-out cross-validation score of 10.2 and 16.6 meV/site for systems with and without the top two layers of Fe atoms fixed, respectively. Electronic ground-state structures identified from the lattice gas model (including the structures at 0 and 1 monolayers) were further used to generate ab initio phase diagrams under a range of temperatures and pressures. At low temperatures (<400 K), we found that the 1.0 monolayer structure is dominant, whereas at higher temperatures (>500 K), the 0.88 ML structure is most likely to form on the Fe surface. Interestingly, our model identified a c (2 × 2) ordered structure at 1/2 ML, which correlates well with previous DFT studies for carbon adsorption on iron surfaces and matches with the experimentally observed low-energy electron diffraction structure. Overall, the DFT-parameterized energies for the C/Fe system including effects of coverage and configurational space can further help in developing multiscale models for various heterogeneous reactions involving C–C and C–Fe interactions.

08 HYDROGEN↗

Early And Late Neurobehavioral Effects Of Male And Female Mice Exposed To Five-Ion GCRSim

With upcoming missions to the Moon and beyond to Mars, it is increasingly imperative to elucidate the detrimental effects of space travel beyond the lower Earth orbit, particularly to galactic cosmic radiation. Additionally, with the first female astronaut to soon travel to the Moon there is a strong need to understand the biological sex differences to adaptation to the deep space environment. While the effects of spaceflight on the nervous system are not fully known, studies in animal models have shown that exposure to ionizing radiation can cause neuronal damage and lead to downstream cognitive and behavioral deficits. Here, we investigated the neurobehavioral responses to space environment-like radiation exposure. Male and female 23–24-week-old mice (age-matched to average astronaut age) were exposed to 5, 15 and 50 cGy via Five-Ion Galactic Cosmic Ray Simulation at the NASA National Space Radiation Laboratory at Brookhaven National Laboratory. Both early (72hrs post exposure) and late (1-4 months post exposure) cognitive and behavioral deficits were investigated. Early analysis was performed by observing in-cage behavior including frequency/duration of digging, rearing, and grooming and nestlet building. Additionally, late effects were analyzed at NASA Ames via in-cage behavior as well as Catwalk (gait), Zero Maze (anxiety), Adhesive Removal (sensory motor), Novel Object Recognition and Barnes Maze (working memory). There were pronounced sex differences in both early and late time points. Females scored better than males in nestlet building, gait and working memory while males scored better at the sensory motor (adhesive removal) test. Dose effects were primarily observed at 50 cGy for both sexes, particularly with the Barnes Maze (working memory), where both males and females exposed to 50 cGy showed little to no improvement in test performance, though females again performed better than males. Currently, we are investigating the correlations between the observed behavior and cytokine levels in the plasma and brain. Future studies will continue to investigate cognitive consequences of galactic cosmic radiation in combination with other space-like environment stressors, including antigravity and social versus single housing.

S Puukila↗

Emerging Propulsion Technologies

The Emerging Propulsion Technologies (EPT) investment area is the newest area within the In-Space Propulsion Technology (ISPT) Project and strives to bridge technologies in the lower Technology Readiness Level (TRL) range (2 to 3) to the mid TRL range (4 to 6). A prioritization process, the Integrated In-Space Transportation Planning (IISTP), was developed and applied in FY01 to establish initial program priorities. The EPT investment area emerged for technologies that scored well in the IISTP but had a low technical maturity level. One particular technology, the Momentum-eXchange Electrodynamic-Reboost (MXER) tether, scored extraordinarily high and had broad applicability in the IISTP. However, its technical maturity was too low for ranking alongside technologies like the ion engine or aerocapture. Thus MXER tethers assumed top priority at EPT startup in FY03 with an aggressive schedule and adequate budget. It was originally envisioned that future technologies would enter the ISP portfolio through EPT, and EPT developed an EPT/ISP Entrance Process for future candidate ISP technologies. EPT has funded the following secondary, candidate ISP technologies at a low level: ultra-lightweight solar sails, general space/near-earth tether development, electrodynamic tether development, advanced electric propulsion, and in-space mechanism development. However, the scope of the ISPT program has focused over time to more closely match SMD needs and technology advancement successes. As a result, the funding for MXER and other EPT technologies is not currently available. Consequently, the MXER tether tasks and other EPT tasks were expected to phased out by November 2006. Presentation slides are presented which provide activity overviews for the aerocapture technology and emerging propulsion technology projects.

Keys, Andrew S.↗

Fracture Network Localization Preceding Catastrophic Failure in Triaxial Compression Experiments on Rocks

We quantify the spatial distribution of fracture networks throughout six in situ X-ray tomography triaxial compression experiments on crystalline rocks at confining stresses of 5–35 MPa in order to quantify how fracture development controls the final macroscopic failure of the rock, a process analogous to those that control geohazards such as earthquakes and landslides. Tracking the proportion of the cumulative volume of fractures with volumes >90th percentile to the total fracture volume, ∑ v 90 / v t o t indicates that the fracture networks tend to increase in localization toward these largest fractures for up to 80% of the applied differential stress. The evolution of this metric also matches the evolution of the Gini coefficient, which measures the deviation of a population from uniformity. These results are consistent with observations of localizing low magnitude seismicity before large earthquakes in southern California. In both this analysis and the present work, phases of delocalization interrupt the general increase in localization preceding catastrophic failure, indicating that delocalization does not necessarily indicate a reduction of seismic hazard. However, the proportion of the maximum fracture volume to the total fracture volume does not increase monotonically. Experiments with higher confining stress tend to experience greater localization. To further quantify localization, we compare the geometry of the largest fractures, with volumes >90th percentile, to the best fit plane through these fractures immediately preceding failure. The r 2 scores and the mean distance of the fractures to the plane indicate greater localization in monzonite than in granite. The smaller mean mineral diameter and lower confining stress in the granite experiments may contribute to this result. Tracking these various metrics of localization reveals a close association between macroscopic yielding and the acceleration of fracture network localization. Near yielding, ∑ v 90 / v t o t and the Gini coefficient increase while the mean distance to the final failure plane decreases. Macroscopic yielding thus occurs when the rate of fracture network localization increases.

58 GEOSCIENCES↗

The NASA Ames Research Center Institutional Scientific Collection: History, Best Practices and Scientific Opportunities

The NASA Ames Life Sciences Institutional Scientific Collection (ISC), which is composed of the Ames Life Sciences Data Archive (ALSDA) and the Biospecimen Storage Facility (BSF), is managed by the Space Biosciences Division and has been operational since 1993. The ALSDA is responsible for archiving information and animal biospecimens collected from life science spaceflight experiments and matching ground control experiments. Both fixed and frozen spaceflight and ground tissues are stored in the BSF within the ISC. The ALSDA also manages a Biospecimen Sharing Program, performs curation and long-term storage operations, and makes biospecimens available to the scientific community for research purposes via the Life Science Data Archive public website (https:lsda.jsc.nasa.gov). As part of our best practices, a viability testing plan has been developed for the ISC, which will assess the quality of archived samples. We expect that results from the viability testing will catalyze sample use, enable broader science community interest, and improve operational efficiency of the ISC. The current viability test plan focuses on generating disposition recommendations and is based on using ribonucleic acid (RNA) integrity number (RIN) scores as a criteria for measurement of biospecimen viablity for downstream functional analysis. The plan includes (1) sorting and identification of candidate samples, (2) conducting a statiscally-based power analysis to generate representaive cohorts from the population of stored biospecimens, (3) completion of RIN analysis on select samples, and (4) development of disposition recommendations based on the RIN scores. Results of this work will also support NASA open science initiatives and guides development of the NASA Scientific Collections Directive (a policy on best practices for curation of biological collections). Our RIN-based methodology for characterizing the quality of tissues stored in the ISC since the 1980s also creates unique scientific opportunities for temporal assessment across historical missions. Support from the NASA Space Biology Program and the NASA Human Research Program is gratefully acknowledged.

ALSDA↗

Outcome analysis of individualized vestibular rehabilitation protocols

OBJECTIVE: To determine the outcome of vestibular rehabilitation protocols in subjects with peripheral vestibular disorders compared with normal and abnormal control subjects. STUDY DESIGN: Prospective study using repeated measure, matched control design. Subjects were solicited consecutively according to these criteria: vestibular disorder subjects who had abnormal results of computerized dynamic posturography (CDP) sensory organization tests (SOTs) 5 and 6 and underwent rehabilitation; vestibular disorder subjects who had abnormal results of SOTs 5 and 6 and did not undergo rehabilitation; and normal subjects (normal SOTs). SETTING: Tertiary neurotology clinic. SUBJECTS: Men and women over age 18 with chronic vestibular disorders and chief complaints of unsteadiness, imbalance, and/or motion intolerance, and normal subjects. INTERVENTIONS: Pre- and post-rehabilitation assessment included CDP, vestibular disability, and activities of daily living questionnaires. Individualized rehabilitation plans were designed and implemented to address the subject's specific complaints and functional deficits. Supervised sessions were held at weekly intervals, and self-administered programs were devised for daily home use. MAIN OUTCOME MEASURES: CDP composite and SOT scores, number of falls on CDP, and self-assessment questionnaire results. RESULTS: Subjects who underwent rehabilitation (Group A) showed statistically significant improvements in SOTs, overall composite score, and reduction in falls compared with abnormal (Group B) control groups. Group A's performances after rehabilitation were not significantly different from those of normal subjects (Group C) in SOTs 3 through 6, and close to normal on SOTs 1 and 2. Subjects in Group A also reported statistically significant symptomatic improvement. CONCLUSIONS: Outcome measures of vestibular protocol physical therapy confirmed objective and subjective improvement in subjects with chronic peripheral vestibular disorders. These findings support results reported by other investigators.

NASA Discipline Neuroscience↗

Elevations in Tumor Necrosis Factor Alpha and Interleukin 6 From Neuronal-Derived Extracellular Vesicles in Repeated Low-Level Blast Exposed Personnel

The purpose of this pilot study was to determine if military service members with histories of hundreds to thousands of low-level blast exposures (i. e., experienced breachers) had different levels of serum and neuronal-derived extracellular vesicle (EV) concentrations of interleukin (IL)-6, IL-10, and tumor necrosis factor alpha (TNFα), compared to matched controls, and if these biomarkers related to neurobehavioral symptoms. Participants were experienced breachers (n = 20) and matched controls without blast exposures (n = 14). Neuronal-derived EVs were isolated from serum and identified with mouse anti-human CD171. Serum and neuronal-derived EVs were analyzed for IL-6, IL-10, and TNFα using an ultra-sensitive assay. Serum TNFα concentrations were decreased in breachers when compared to control concentrations (p < 0.01). There were no differences in serum concentrations of IL-6, IL-10, or the IL-6/IL-10 ratio between breachers and controls (p's > 0.01). In neuronal-derived EVs, TNFα and IL-6 levels were increased in breachers compared to controls (p's < 0.01), and IL-10 levels were decreased in the breacher group compared to controls (p < 0.01). In breachers the IL-6/IL-10 ratio in neuronal-derived EVs was higher compared to controls, which correlated with higher total Rivermead Post-concussion Questionnaire (RPQ) scores (p's < 0.05). These findings suggest that exposure of personnel to high numbers of low-level blast over a career may result in enduring central inflammation that is associated with chronic neurological symptoms. The data also suggest that peripheral markers of inflammation are not necessarily adequate surrogates for central neuroinflammation.

59 BASIC BIOLOGICAL SCIENCES↗

Exploring the working range of automated standard dilution analysis of nutrient elements in foods by inductively coupled plasma optical emission spectrometry

Inductively coupled plasma optical emission spectrometry (ICP-OES) is an important tool for measuring nutrient elements in food. ICP-OES methods typically determine analytical concentrations using external standard calibration but can be susceptible to matrix effects. The method of standard additions does not suffer from matrix effects but is time consuming and labor intensive. Automated standard dilution analysis (SDA) allows for online matrix matched calibration without preparing individual standard additions for each sample matrix. This approach may solve both time and matrix issues and has been described in the literature as an attractive alternative to standard additions. The working range of the method for nutrient elements, however, is an understudied feature of SDA that may be a potential drawback to routine analysis of foods. We evaluated automated SDA performance through the analysis of 10 reference materials and four fortified (i.e., spiked) foods spanning the AOAC food triangle. We evaluated the working range, accuracy, and precision for analyses of nutrient elements in foods. Accepted accuracy (80–120% recovery) was achieved for 10 nutrient elements, Ca, Cu, Fe, K, Mg, Mn, Na, P, S, and Zn, when the analytical solution concentration to standard concentration ratio was less than 10. This equates to a working range for each element spanning at least two orders of magnitude. Removing outliers, Z scores (n = 95) ranged from –1.8 to 0.88, and the average recovery (n = 85) from fortification experiments was 97 ± 12% (2σ). Therefore, automated SDA applied to ICP-OES may be used for nutrient elemental analyses in samples with difficult matrices such as foods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Comparative Study of Deep Learning Models for Fracture and Pore Space Segmentation in Synthetic Fractured Digital Rocks

This study focuses on the comparative study of deep learning (DL) models for pore space and discrete fracture networks (DFNs) segmentation in synthetic fractured digital rocks, specifically targeting low-permeability rock formations, such as shale and tight sandstones. Accurate characterization of pore space and DFNs is critical for subsequent property analysis and fluid flow modeling. Four DL models, SegNet, U-Net, U-Net-wide, and nested U-Net (i.e., U-Net++), were trained, validated, and tested using synthetic datasets, including input and label image pairs with varying properties. The model performance was assessed regarding pixel-wise metrics, including the F1 score and pixel-wise difference maps. In addition, the physics-based metrics were considered for further analysis, including sample porosity and absolute permeability. Particularly, We first simulated the permeability of porous media containing only pore space and then simulated the permeability of porous media with DFNs added. The difference between these two values is used to quantify the connectivity of segmented DFNs, which is an important parameter for low-permeability rocks. The pixel-wise metrics showed that the nested U-Net model outperformed the rest of the DL models in pore space and DFNs segmentation, with the SegNet model exhibiting the second-best performance. Particularly, nested U-Net enhanced segmentation accuracy for challenging boundary pixels affected by partial volume effects. The U-Net-wide model achieved improved accuracy compared to the U-Net model, which indicated the influence of parameter numbers. Similarly, nested U-Net has the closest match to the ground truth of physics-based metrics, including the porosity of pore space and DFNs, and the permeability difference quantifying the connectivity of DFNs. The findings highlight the effectiveness of DL models, especially the U-Net++ model with nested architecture and redesigned skip connections, in accurately segmenting pore spaces and DFNs, which are crucial for pore-scale fluid flow and transport simulation in low-permeability rocks.

Wang, Hongsheng↗