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DOE OSTI2025

AutoEMX v1.

The invention consists in the full automation of compositional analysis of inorganic powder samples by scanning electron microscopy (SEM) with energy-dispersive X-ray spectroscopy (EDS). The measurements and analysis are controlled via python-based software, Auto-SEMEDS. Auto-SEMEDS fully automates the SEM-EDS measurements, and analyses the collected data via the use of machine-learning (ML) algorithms, which have never been used before for such scope. Auto-SEMEDS enables the identification in fully-automated fashion of the individual material phases present in a powder sample. Similar technologies, such as commercial SEM-EDS software, can automatically classify particles based on their composition, but they have significant limitations. These solutions typically provide inaccurate composition measurements and struggle to identify single phases in lab samples, where phases are often closely intermixed. In contrast, Auto-SEMEDS achieves unprecedented accuracy in composition measurements of powder samples, and furthermore leverages machine learning algorithms to effectively discern intermixed phases. Notably, while previous studies have demonstrated accurate measurements on individual particles, Auto-SEMEDS stands out by successfully analyzing mixture of different phases, a capability that has not been reported in the literature until now.

Giunto, Andrea [Lawrence Berkeley National Laborat↗

NASA NTRS2013

Application of Advanced Nondestructive Evaluation Techniques for Cylindrical Composite Test Samples

Two nondestructive methods were applied to composite cylinder samples pressurized to failure in order to determine manufacturing quality and monitor damage progression under load. A unique computed tomography (CT) image processing methodology developed at NASA Glenn Research was used to assess the condition of the as-received samples while acoustic emission (AE) monitoring was used to identify both the extent and location of damage within the samples up to failure. Results show the effectiveness of both of these methods in identifying potentially critical fabrication issues and their resulting impact on performance.

Martin, Richard E.↗

DOE OSTI2020

Pragmatic protocols for working cleanly when measuring ice nucleating particles

We report that measuring ice nucleating particles (INPs) is critical for understanding, and modeling, cloud formation, reflectivity, and precipitation patterns. However, because INPs are very rare in the atmosphere, but abundant—sometimes alarmingly so—in the dust that covers all work surfaces, contamination during processing of collected aerosol samples can be a significant hindrance to obtaining accurate measures of INPs. In preparing this technical note, we questioned the cleanliness of every collection and processing step involved in making immersion freezing measurements of INPs re-suspended from filter samples. The aim was to identify, and then minimize, all potential sources of significant contamination, including containers and tools used to store filters and prepare liquid suspensions, gloves, work surfaces, and the polymerase chain reaction (PCR) trays commonly used for sample analysis. While plasticware released few INPs, most gloves readily shed them, but this can be mitigated by using washed cleanroom vinyl or polyethylene gloves. Work surfaces, even those that had been cleaned, were prodigious reservoirs of contaminating INPs, but simply covering them with aluminum foil will provide an INP-free surface. By applying these practices, we developed a method to reduce the background level of INPs on Nuclepore™ polycarbonate filters in our tests to 0 at -25 °C and < 20 at -27 °C, making them suitable for use in all sampling environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2006

Leadership Challenges in ISS Operations: Lessons Learned from Junior and Senior Mission Control Personnel

The International Space Station (ISS) is operated by a multi-national, multi-organizational team that is dispersed across multiple locations, time zones, and work schedules. At NASA, both junior and senior mission control personnel have had to find ways to address the leadership challenges inherent in such work, but neither have had systematic training in how to do so. The goals of this study were to examine the major leadership challenges faced by ISS mission control personnel and to highlight the approaches that they have found most effective to surmount them. We pay particular attention to the approaches successfully employed by the senior personnel and to the training needs identified by the junior personnel. We also evaluate the extent to which responses are consistent across the junior and senior samples. Further, we compare the issues identified by our interview survey to those identified by a standardized questionnaire survey of mission control personnel and a contrasting group of space station crewmembers. We studied a sample of 14 senior ISS flight controllers and a contrasting sample of 12 more junior ISS controllers. Data were collected using a semi-structured qualitative interview and content analyzed using an iterative process with multiple coders and consensus meetings to resolve discrepancies. To further explore the meaning of the interview findings, we also conducted new analyses of data from a previous questionnaire study of 13 American astronauts, 17 Russian cosmonauts, and 150 U.S. and 36 Russian mission control personnel supporting the ISS or Mir space stations. The interview data showed that the survey respondents had substantial consensus on several leadership challenges and on key strategies for dealing with them, and they offered a wide range of specific tactics for implementing these strategies. Interview data from the junior respondents will be presented for the first time at the meeting. The questionnaire data showed that the US mission control sample reported a level of support from their management that compared favorably to national norms. American mission control personnel and Russian crewmembers reported higher supervisor support than American crewmembers and Russian mission control personnel. We will present the specific issues underlying these findings and compare and contrast the results from the two datasets. Although specific to space station personnel, our results are consistent with recent management, cultural, and aerospace research. We aim to use our results to improve training for current and future mission control personnel.

Clement, James L.↗

DOE OSTI2026

Data Mining of Groundwater to Identify MAGs with Methane, Propane and Toluene Monooxygenases

Whole genome sequencing datasets, involving more than 600 groundwater samples, from nine countries, were analyzed to identify metagenome assembled genomes (MAGs) containing full operons for propane monooxygenase, soluble methane monooxygease, toluene monooxygenase and particulate ammonia/methane monooxygenase. The enzymes encoded by these genes are a focus of interest because of their ability to degrade common groundwater contaminants. Due to the large amount of data, sequence analyses involved more than 80 individual KBase narratives. The approach followed the KBase tutorial called "Metagenome-Assembled Genome Extraction from a Compost Microbiome Enrichment" The generated MAGs were exported from each individual narrative into separate summary KBase narratives for each monooxygenase. Three KBase narratives were generated for particulate ammonia/methane monooxygenase, due to the large number of MAGs identified.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Effective data sampling strategies and boundary condition constraints of physics-informed neural networks for identifying material properties in solid mechanics

Material identification is critical for understanding the relationship between mechanical properties and the associated mechanical functions. However, material identification is a challenging task, especially when the characteristic of the material is highly nonlinear in nature, as is common in biological tissue. In this work, we identify unknown material properties in continuum solid mechanics via physics-informed neural networks (PINNs). To improve the accuracy and efficiency of PINNs, we develop efficient strategies to nonuniformly sample observational data. We also investigate different approaches to enforce Dirichlet-type boundary conditions (BCs) as soft or hard constraints. Finally, we apply the proposed methods to a diverse set of time-dependent and time-independent solid mechanic examples that span linear elastic and hyperelastic material space. The estimated material parameters achieve relative errors of less than 1%. As such, this work is relevant to diverse applications, including optimizing structural integrity and developing novel materials.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Reagent-free Hyperspectral Diagnosis of SARS-CoV-2 Infection in Saliva Samples

Rapid, reagent-free pathogen-agnostic diagnostics that can be performed at the point of need are vital for preparedness against future outbreaks. Yet, many current strategies are pathogen-specific and require several reagents. We present hyperspectral sensing, using light to non-invasively measure the composition of several molecules to form a spectral signature, to overcome these barriers. To generate these spectral signatures, we present the ProSpectral TM V1, a novel, miniaturized hyperspectral platform with high spectral resolution with two mini-spectrometers. Furthermore, we developed state-of-the-art ML pipelines for near real-time analysis of spectral signatures in saliva samples. We found that we could accurately identify SARS-CoV-2 infection status in double-blinded saliva samples and demonstrate 100% accuracy on a hold out test dataset. To our knowledge, this establishes the fastest hyperspectral diagnostic platform and in a small form factor, and executable with liquid samples, without ligands or reagents, all while maintaining PCR level specificity and sensitivity.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Commercial Energy Code Compliance – Just the Facts, Ma’am

What percent of newly constructed commercial buildings comply with the energy code? How much energy and cost could be saved if the compliance increased? Which code requirements have both low compliance rates and high savings potential? These are the questions U.S. Department of Energy (DOE) is trying to answer through its Commercial Energy Code Field Study. Previous commercial studies have been very limited and did not result in a widely accepted and tested methodology. DOE’s goal is to create a standardized methodology that can produce actionable results at a reasonable study cost, that can be used by state and local governments and utilities and provides valuable information to policy makers. This paper builds on the methodology presented at the 2016 Summer Study and provides a first glimpse of the results as seen in the field. The field study team has implemented the pilot methodology, compiling a data set of over 200 office and retail buildings in climate zones 2A and 5A. The approach is based on identifying lost savings on a total energy cost basis rather than simply counting the quantity of measures that do not meet code. This paper will review the findings of that analysis, discuss critical aspects of the methodology, such as sampling and recruitment strategies, and identify areas where the greatest return—bang for the buck—exists in improving compliance with codes in commercial buildings. In addition, the team will make specific recommendations for jurisdictions looking to use the methodology to maximize energy code savings achieved in the field.

Cheslak, Kimberly↗

DOE OSTI2023

Quantitation of olefins in sustainable aviation fuel intermediates using principal component analysis coupled with vacuum ultraviolet spectroscopy

Olefins, a common intermediate from biomass conversion processes, are undesirable in jet fuel because of their poor thermal stability. This paper presents an approach for olefin quantitation using 2D gas chromatography coupled with vacuum ultraviolet spectroscopy. Principal component analysis was used to reduce the dimensionality of the spectroscopic data from a highly olefinic fuel intermediate. A principal component template was created that enabled olefin quantitation, which was compared to the existing GCxGC-VUV approach from the literature. The principal component method was able to identify and quantify trace amounts of cyclodienes, which were present at only 0.01 wt% in the fuel sample. The principal component approach also identifies species that fall outside of the GCxGC template. For instance, quantitation with the literature method resulted in an olefin concentration of 0.95 times that of the principal component method due to olefins falling outside of the expected GCxGC regions. The principal component results were compared with 13 C and 1 H NMR data, which confirmed that the fuel had a high concentration of olefins and alkanes with little aromatic content.

Kosir, Shane↗

DOE OSTI2026

Dark Energy Survey Year 6 Results: MagLim++ Lens Sample Selection and Measurements of Galaxy Clustering

Galaxy clustering is a sensitive probe of the expansion history and growth of structure of the universe, and key degeneracies can be broken by combining these data with measurements of cosmic shear and galaxy-galaxy lensing (a so-called 3$\times$2pt analysis). The largest and least biased statistical samples of galaxies for use in clustering analyses can be collected photometrically through large imaging surveys. However, selecting clean photometric subsamples for cosmology are crucial for avoiding contamination that can bias cosmological constraints. Here we present the MagLim++ galaxy sample, selected to optimize for cosmological constraining power and incorporating an array of novel quality cuts to identify and remove residual contamination. This sample comes from the full six years of observations from the Dark Energy Survey. We present measurements of the two-point angular clustering ($w(θ)$) of 9,186,205 galaxies distributed over 4031 sq. degrees and in six tomographic redshift bins centered at $\bar{z}\approx$ [0.31, 0.44, 0.62, 0.78, 0.90, 1.01]. These measurements are used as part of the 3$\times$2pt and other DES Y6 legacy cosmological analyses in companion works. We describe the battery of null tests and mitigation schemes implemented to address observational, astrophysical, and methodological systematics in the analysis. The resulting $w(θ)$ measurements have a S/N = 149 (90.2 for linear scales only), which we use to place galaxy-clustering-only constraints on the matter density of the Universe, $Ω_m=0.311^{+0.023}_{-0.035}$, and amplitude of galaxy clustering in each redshift bin, $b_iσ_8=[1.16^{+0.04}_{-0.06},\ 1.40^{+0.04}_{-0.06},\ 1.57^{+0.04}_{-0.06},\ 1.59^{+0.04}_{-0.05},\ 1.50^{+0.04}_{-0.05},\ 1.74^{+0.06}_{-0.08}]$.

Weaverdyck, N. [BCCP, Berkeley; UC, Berkeley; LBL,↗

NASA NTRS2021

Volatile Organic Compounds Emitted from Air Fresheners: Plug-Ins at Home and Little Trees in Cars

Air fresheners contain volatile organic compounds (VOCs), some of which are possible hazardous air pollutants, carcinogens, or chemicals associated with adverse health effects such as asthma. This screening study identifies VOCs emitted from two types of air fresheners. Plug-in air fresheners are household products that release scents from a heated liquid. Little Tree air fresheners are commonly used solid devices designed to hang in from the rear view mirror in cars. VOCs that were released from heated samples of air fresheners were identified by gas chromatography mass spectroscopy (GCMS). Amongst VOCs commonly known to have scent properties, this screening also revealed the presence of compounds that are not associated with fragrances and that may have adverse health effects. In a pilot study to characterize how air fresheners affect air quality in real settings, air samples were collected on solid-phase microextraction (SPME) field samplers in a home setting and inside a vehicle, before and during air-freshener use. This pilot demonstrated some limited potential for SPME field samplers to track changes in VOC levels in real-life settings.

Adriana Pino-Delgado↗

NASA NTRS2021

Framework for Coordinated Efforts in the Exploration of Volatiles in the South Polar Region of the Moon

The exploration of the lunar south polar region and the ground truthing of polar volatiles is one of the top priorities for several space agencies and private partners. Here we use Moon Mineralogy Mapper surficial water ice detections to investigate the location of water ice-bearing permanently shaded regions near the south pole. We extract a variety of parameters such as their temperature regime, slope, hydrogen content, number of ice detections, depth stability for water ice and dry ice, and mobility aspects. We identify 169 water ice-bearing PSRs and use their characteristics to identify sites that allow to access the highest abundances of volatiles, sites that can be visited to characterize the lateral or vertical distribution of volatiles (water ice and dry ice), and sites that allow for the fastest recovery of a scientifically interesting sample. Collectively, 37 PSRs are identified as sites of interest, including 11 that would address more than one mission objective and may be, for that reason, higher priority targets of exploration. These PSRs are found in Shoemaker, Faustini, Cabeus, Malapert, Nobile, Sverdrup, Wiechert J and Haworth craters, as well as 3 unnamed craters (PSRs 57, 120, 89). These sites are all located within 6 degrees of the south pole. We present case studies for a relatively short traverse mission (20 to 50 km) to PSR 89, a medium length traverse (~100 km) to Sverdrup 1, and a longer traverse (~300 km) to Cabeus that can serve as a guide in planning upcoming exploration missions.

Myriam Lemelin↗

DOE OSTI2025

Stochastic room temperature creep of 316 L stainless steel

The creep behavior of 316 L stainless steel at room temperature was evaluated as a function of time and applied stress using a new high-throughput approach. Several common creep models were evaluated against the observations, leading to deeper analysis of a stress-dependent modified logarithmic creep model. Within this model, multiple sources of uncertainty were compared. Aleatoric stochastic variation between samples under nominally identical conditions was identified as the primary contributor to uncertainty in creep response. Under any particular set of conditions, the sample-to-sample variability in creep strain was as high as a factor of two, highlighting the engineering importance of characterizing large statistical datasets. The model's extrapolation capabilities were assessed by comparing predictions derived from calibration on partial, shorter-duration subsets of the data. In conclusion, these findings underscore the importance of accounting for stochastic effects in predictive modeling of aging phenomena.

High-throughput↗

DOE OSTI2022

Polariton Formation from Soret Band Excitons in Metal–Organic Frameworks and Plasmonic Lattices

This Letter describes strong coupling between a plasmonic nanoparticle (NP) lattice cavity and Soret excitons in a metal–organic framework (MOF) film. In optical transmission measurements, we observed a lower polariton mode that can be spectrally tuned by infiltrating MOF pores with solvents of different refractive index. Using transient absorption spectroscopy, both the lower and upper polariton modes can be resolved, with an estimated Rabi splitting of ~300 meV, nearly twice that of other plasmonic cavity–organic emitter systems. The polariton modes decay more rapidly than that of the uncoupled exciton. Furthermore, this hybrid system highlights the advantages of open plasmonic cavities for tunable coupling and the use of transient absorption spectroscopy to identify polariton modes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

IsoMatchMS : Open-Source Software for Automated Annotation and Visualization of High Resolution MALDI-MS Spectra

Due to its speed, accuracy, and adaptability to various sample types, matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) has become a popular method to identify molecular isotope profiles from biological samples. Often MALDI-MS data do not include tandem MS fragmentation data, and thus the identification of compounds in samples requires external databases so that the accurate mass of detected signals can be matched to known molecular compounds. Most relevant MALDI-MS software tools developed to confirm compound identifications are focused on small molecules (e.g., metabolites, lipids) and cannot be easily adapted to protein data due to their more complex isotopic distributions. Here, we present an R package called IsoMatchMS for the automated annotation of MALDI-MS data for multiple datatypes: intact proteins, peptides, and glycans. This tool accepts already derived molecular formulas or, for proteomics applications, can derive molecular formulas from a list of input peptides or proteins including proteins with post-translational modifications. In conclusion, visualization of all matched isotopic profiles is provided in a highly accessible HTML format called a trelliscope display, which allows users to filter and sort by several parameters such as match scores and the number of peaks matched. IsoMatchMS simplifies the annotation and visualization of MALDI-MS data for downstream analyses.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Data for Roebuck et al. (2025), "Differences in dissolved organic matter composition between rivers and estuaries is conserved across freshwater and saltwater coastal regions"

Dissolved organic matter (DOM) in coastal surface waters influences local water quality and is an important component of biogeochemical cycling in coastal systems, but the processes that alter DOM composition along lower reaches of rivers and estuarine waters are poorly understood. Roebuck et al. (2025) leveraged a spatially distributed community sampling effort in coastal ecosystems across two regions to identify broad spatial drivers of surface water DOM composition and identify transferable trends between saltwater and freshwater coastal systems. Samples were collected by community members from 47 locations within the mid-Atlantic and Great Lakes coastal regions.This dataset includes:* A selection of commonly reported absorbance and fluorescence peaks normalized to dissolved organic carbon concentrations* Parallel factor output from the EC1 fluorescence datasets* A selection of commonly reported absorbance and fluorescence peaks * Spectral indices output from matlab script for absorbance and fluorescence datasets* CO2sys calculations of pH changes under varying temperatures and a constant salinity, DIC, and alkalinity concentrationAll data files are plain-text CSV (comma separated value) and no special software is required to read them.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2007

Sample Curation at a Lunar Outpost

The six Apollo surface missions returned 2,196 individual rock and soil samples, with a total mass of 381.6 kg. Samples were collected based on visual examination by the astronauts and consultation with geologists in the science back room in Houston. The samples were photographed during collection, packaged in uniquely-identified containers, and transported to the Lunar Module. All samples collected on the Moon were returned to Earth. NASA's upcoming return to the Moon will be different. Astronauts will have extended stays at an out-post and will collect more samples than they will return. They will need curation and analysis facilities on the Moon in order to carefully select samples for return to Earth.

Allen, Carlton C.↗

NASA NTRS2011

MEPAG Recommendations for a 2018 Mars Sample Return Caching Lander - Sample Types, Number, and Sizes

The return to Earth of geological and atmospheric samples from the surface of Mars is among the highest priority objectives of planetary science. The MEPAG Mars Sample Return (MSR) End-to-End International Science Analysis Group (MEPAG E2E-iSAG) was chartered to propose scientific objectives and priorities for returned sample science, and to map out the implications of these priorities, including for the proposed joint ESA-NASA 2018 mission that would be tasked with the crucial job of collecting and caching the samples. The E2E-iSAG identified four overarching scientific aims that relate to understanding: (A) the potential for life and its pre-biotic context, (B) the geologic processes that have affected the martian surface, (C) planetary evolution of Mars and its atmosphere, (D) potential for future human exploration. The types of samples deemed most likely to achieve the science objectives are, in priority order: (1A). Subaqueous or hydrothermal sediments (1B). Hydrothermally altered rocks or low temperature fluid-altered rocks (equal priority) (2). Unaltered igneous rocks (3). Regolith, including airfall dust (4). Present-day atmosphere and samples of sedimentary-igneous rocks containing ancient trapped atmosphere Collection of geologically well-characterized sample suites would add considerable value to interpretations of all collected rocks. To achieve this, the total number of rock samples should be about 30-40. In order to evaluate the size of individual samples required to meet the science objectives, the E2E-iSAG reviewed the analytical methods that would likely be applied to the returned samples by preliminary examination teams, for planetary protection (i.e., life detection, biohazard assessment) and, after distribution, by individual investigators. It was concluded that sample size should be sufficient to perform all high-priority analyses in triplicate. In keeping with long-established curatorial practice of extraterrestrial material, at least 40% by mass of each sample should be preserved to support future scientific investigations. Samples of 15-16 grams are considered optimal. The total mass of returned rocks, soils, blanks and standards should be approximately 500 grams. Atmospheric gas samples should be the equivalent of 50 cubic cm at 20 times Mars ambient atmospheric pressure.

Allen, Carlton C.↗