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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 127 records · Page 7

Isotopic exchange on solid-phase micro extraction fiber in sediment under stagnant conditions: Implications for field application of performance reference compound calibration

An overlooked issue for field application of in situ performance reference compound (PRC) calibration methods is the validity of the assumption that both the sorption of a target compound and desorption of its corresponding PRC follow the first-order kinetics with the same rate constants under stagnant conditions. In the present study, disposable polydimethylsiloxane fibers of 2 sizes (7 and 35 µm) impregnated with 8 13 C-labeled or deuterated PRCs were statically deployed into different marine sediments, from which the kinetics for sorption of the target compounds and desorption of the PRCs were characterized. Nonsymmetrical profiles were observed for exchange of the target analytes and their corresponding PRCs in sediment under stagnant conditions. Further, the hysteretic desorption of PRCs in the kinetic regime may be ascribed to the low chemical potential between the fiber and sediment porewater, which reflects the inability of water molecules to rapidly diffuse through sediment to solvate the PRCs in the aqueous layer around the fiber surface. A moderate correlation (r = 0.77 and r = 0.57, p < 0.05 for both regressions) between the PRC-calibrated equilibrium concentrations of 1,1-dichloro-2,2-bis-(chlorophenyl) ethylene (p,p'-DDE) and polychlorinated biphenyl (PCB)-153 and the lipid normalized levels in worms (Neanthes arenaceodentata) was obtained in co-exposure tests under simulating field conditions, probably resulting from slightly overestimated bioavailability because of the hysteretic desorption of PRCs and toxic effects. Environ Toxicol Chem 2016;35:1978–1985. © 2015 SETAC

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reproducibility of calculations on Li species with correlation-consistent basis sets

Here we have found that two different basis set series, both labeled cc-pVxZ, are widely available and widely used for calculation on Li compounds such that calculations that should be the same are different, causing a reproducibility problem. Here we study the magnitude of the disagreement of these nominally-the-same basis sets for wave function and density functional calculations of Li clusters. We find deviations among the basis sets of as large as 22 millihartrees. In most cases one obtains lower energies with the noncanonical choices. Therefore, it is important to specify which version of the basis set is used for calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimental studies of the effects of atomic ordering in epitaxial Ga{sub x}In{sub 1–} {sub x}P alloys on their optical properties

The properties of epitaxial Ga{sub x}In{sub 1–} {sub x}P alloys with an ordered arrangement of atoms in the crystal lattice are studied by a number of spectroscopic methods. The alloys are grown by metal-organic chemical vapor deposition onto single-crystal GaAs(100) substrates. It is shown that, under conditions of the coherent growth of an ordered Ga{sub x}In{sub 1–} {sub x}P alloy on a GaAs(100) substrate, atomic ordering results in radical modifications of the optical properties of the semiconductor compared to the properties of disordered alloys. Among these modifications are a decrease in the band gap and an increase in the luminescence intensity. From the data of dispersion analysis of the infrared dispersion spectra and from ultraviolet spectroscopy data obtained in the transmittance–reflection mode of measurements, the basic optical characteristics, specifically, the dispersion of the refractive index and the high-frequency permittivity of Ga{sub x}In{sub 1–} {sub x}P alloys with ordering are determined. All of the experimental data are in good agreement with the developed theoretical concepts.

36 MATERIALS SCIENCE↗

Sandia Data Archive (SDA) Specifications (Version 1.1)

The Sandia Data Archive (SDA) format is special implementation the HDF5 (Hierarchal Data Format, version 5) standard. Archive files store data in records identified with a unique text label. Primitive records store numeric, logical, and character arrays of arbitrary size and dimensionality. Compound records store composite MAT- LAB variables--cell arrays, structures, and objects--with arbitrary nesting. External records allow text/binary files to be stored alongside archived data or division of a large file into smaller archives for transmission. This report documents version 1.1 of the SDA standard, which adds support for structure and object arrays. The basic principles of SDA remain unchanged from version 1.0, with minor enhancements and bug fixes. The Sandia Mat lab AnalysiS Hierarchy (SMASH) toolbox uses SDA extensively; support utilities from the toolbox are highlighted here. Although the SDA format is designed around MATLAB, its use of HDF5 allows adoption in other computer languages.

97 MATHEMATICS AND COMPUTING↗

Hycrest crested wheatgrass accelerates the degradation of pentachlorophenol in soil

We investigated the effects of vegetation on the fate of pentachlorophenol (PCP) in soil using a novel high-flow sealed test system. Pentachlorophenol has been widely used as a wood preservative, and this highly toxic biocide contaminates soil and ground water at many sites. Although plants are known to accelerate the rates of degradation of certain soil contaminants, this approach has not been thoroughly investigated for PCP. The fate of [14C]PCP, added to soil at a concentration of 100 mg/kg, was compared in three unplanted and three planted systems. The plant used was Hycrest, a perennial, drought-tolerant cultivar of crested wheatgrass [Agropyron desertorum (Fischer ex Link) Schultes]. The flow-through test system allowed us to maintain a budget for 14C-label as well as monitor mineralization (breakdown to 14CO2) and volatilization of the test compound in a 155-d trial. In the unplanted systems, an average of 88% of the total radiolabel remained in the soil and leachate and only 6% was mineralized. In the planted system, 33% of the radiolabel remained in the soil plus leachate, 22% was mineralized, and 36% was associated with plant tissue (21% with the root fraction and 15% with shoots). Mineralization rates were 23.1 mg PCP mineralized kg-1 soil in 20 wk in the planted system, and for the unplanted system 6.6 mg PCP kg-1 soil for the same time period. Similar amounts of volatile organic material were generated in the two systems (1.5%). Results indicated that establishing crested wheatgrass on PCP-contaminated surface soils may accelerate the removal of the contaminant.

Non-NASA Center↗

SU-E-T-256: Optimizing the Combination of Targeted Radionuclide Therapy Agents Using a Multi-Scale Patient-Specific Monte Carlo Dosimetry Platform

Purpose: Combination targeted radionuclide therapy (TRT) is appealing because it can potentially exploit different mechanisms of action from multiple radionuclides as well as the variable dose rates due to the different radionuclide half-lives. The work describes the development of a multiobjective optimization algorithm to calculate the optimal ratio of radionuclide injection activities for delivery of combination TRT. Methods: The ‘diapeutic’ (diagnostic and therapeutic) agent, CLR1404, was used as a proof-of-principle compound in this work. Isosteric iodine substitution in CLR1404 creates a molecular imaging agent when labeled with I-124 or a targeted radiotherapeutic agent when labeled with I-125 or I-131. PET/CT images of high grade glioma patients were acquired at 4.5, 24, and 48 hours post injection of 124I-CLR1404. The therapeutic 131I-CLR1404 and 125ICLR1404 absorbed dose (AD) and biological effective dose (BED) were calculated for each patient using a patient-specific Monte Carlo dosimetry platform. The optimal ratio of injection activities for each radionuclide was calculated with a multi-objective optimization algorithm using the weighted sum method. Objective functions such as the tumor dose heterogeneity and the ratio of the normal tissue to tumor doses were minimized and the relative importance weights of each optimization function were varied. Results: For each optimization function, the program outputs a Pareto surface map representing all possible combinations of radionuclide injection activities so that values that minimize the objective function can be visualized. A Pareto surface map of the weighted sum given a set of user-specified importance weights is also displayed. Additionally, the ratio of optimal injection activities as a function of the all possible importance weights is generated so that the user can select the optimal ratio based on the desired weights. Conclusion: Multi-objective optimization of radionuclide injection activities can provide an invaluable tool for maximizing the dosimetric benefits in multi-radionuclide combination TRT. BT, JG, and JW are affiliated with Cellectar Biosciences which owns the licensing rights to CLR1404 and related compounds.

60 APPLIED LIFE SCIENCES↗

Investigation on the upconversion luminescence in Ho3+/Yb3+ co-doped Ba3Sc4O9 phosphor

Highlights: • The optical properties of novel Ba{sub 3}Y{sub 4}O{sub 9}:Ho{sup 3+}/Yb{sup 3+} phosphor were investigated. • The luminescence color could be tuned from green to yellow-green light. • The energy transfer mechanisms of UC luminescence were investigated in detail. • The phosphor can be a good candidate for green UC material in display fields and fluorescent labeling. - Abstract: A series of Ba{sub 3}Sc{sub 4}O{sub 9}:Ho{sup 3+}/Yb{sup 3+} phosphors were synthesized by a high-temperature solid-state reaction method. The phase purity and upconversion luminescence were characterized by X-ray diffraction and photoluminescence spectroscopy. The sintering temperature and doping concentrations were optimized to obtain the strongest emission intensity. Under 980 nm laser diode excitation, the green (545 nm, {sup 5}F{sub 4}/{sup 5}S{sub 2} → {sup 5}I{sub 8}) and red (665 nm, {sup 5}F{sub 5} → {sup 5}I{sub 8}) emissions were observed. The cross-relaxation and back-energy-transfer processes play an important role to adjust the emission intensity ratio of Green/Red at different dopant concentrations. Based on the energy level diagrams, the energy transfer mechanisms are investigated in detail according to the analysis of pump power dependence and luminescence decay curves. The upconversion luminescence properties of the phosphor were evaluated and the results show good color monochromaticity and relatively high upconversion luminescence intensity. The Ba{sub 3}Sc{sub 4}O{sub 9}:Ho{sup 3+}/Yb{sup 3+} can be a good candidate for green upconversion material in display fields and fluorescent labeling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The effect of flavor content in e-liquids on e-cigarette emissions of carbonyl compounds

Highlights: • Electronic cigarettes (e-cigarettes or ECs) are designed to deliver nicotine to a smoker. • The flavorings in e-liquids were considered safe but raised concerns due to potential toxicity. • In this study, we investigated the effects of flavor content on CC emissions from EC vaping. • The CC amounts (before/during vaping) was estimated from the flavor content in the e-liquid. • The effects of flavor content in e-liquids on vaping CC emissions warrant attention. The effect of flavors on carbonyl compound (CC) emission factors (EF) from electronic cigarettes (ECs) vaping was investigated at the default vaping (voltage) setting in all experiments using a total of 21 lab-made e-liquid samples (five different types of retail flavorant bases: beverage/dessert/fruit/mint/tobacco). Each flavorant base was added to a separate unflavored base composed of a 1:1 mixture of propylene glycol/vegetable glycerol (PG/VG) at four levels (5/10/30/50% (v/v)). The e-liquid CC levels increased linearly with flavorant base content, 1.3–10.5 times (R{sup 2}: 0.762–0.999). The vaping CC EFs increased linearly with flavorant base content (if ≥ 10%) from 1.0 to 92 times (R{sup 2}: 0.431–0.998). For flavorant base content of 0%, 5%, and 10%, the EFs ranged from undetected to 0.11 μg puff{sup −1} (acetone). The 40-year cancer risk due to formaldehyde (70 kg EC user inhaling 5% flavorant base content e-liquid: 120 puffs day{sup −1}) is estimated to be 2.0E-06 (highest) compared to 1.0E-06 for the 1:1 PG:VG base. Most formaldehyde vaped from the fruit flavored e-liquid was the flavorant base. The CC concentrations in EC liquids (before vaping) were approximately linear with e-liquid flavorant base content. Retail e-liquid product information labels should be guided to provide a complete list of all ingredients, their concentrations, and carbonyl compound EFs.

54 ENVIRONMENTAL SCIENCES↗

Labeling of Phosphatidylinositol Lipid Products in Cells through Metabolic Engineering by Using a Clickable myo -Inositol Probe

Phosphatidylinositol (PI) lipids control critical biological processes, so aberrant biosynthesis often leads to disease. As a result, the capability to track the production and localization of these compounds in cells is vital for elucidating their complex roles. In this paper, we report the design, synthesis, and application of clickable myo -inositol probe 1 a for bioorthogonal labeling of PI products. To validate this platform, we initially conducted PI synthase assays to show that 1 a inhibits PI production in vitro. Fluorescence microscopy experiments next showed probe-dependent imaging in T-24 human bladder cancer and Candida albicans cells. Growth studies in the latter showed that replacement of myo -inositol with probe 1 a led to an enhancement in cell growth. Lastly, fluorescence-based TLC analysis and mass spectrometry experiments support the labeling of PI lipids. This approach provides a promising means for tracking the complex biosynthesis and trafficking of these lipids in cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A potent and selective C-11 labeled PET tracer for imaging sphingosine-1-phosphate receptor 2 in the CNS demonstrates sexually dimorphic expression

Sphingosine-1-phosphate receptor 2 (S1PR2) plays an essential role in regulating blood–brain barrier (BBB) function during demyelinating central nervous system (CNS) disease. Increased expression of S1PR2 occurs in disease-susceptible CNS regions of female versus male SJL mice and in female multiple sclerosis (MS) patients. Here we reported a novel sensitive and noninvasive method to quantitatively assess S1PR2 expression using a C-11 labeled positron emission tomography (PET) radioligand [ 11 C]5a for in vivo imaging of S1PR2. Compound 5a exhibited promising binding potency with IC 50 value of 9.52 ± 0.70 nM for S1PR2 and high selectivity over S1PR1 and S1PR3 (both IC 50 > 1000 nM). [ 11 C]5a was synthesized in ~40 min with radiochemistry yield of 20 ± 5% (decayed to the end of bombardment (EOB), n > 10), specific activity of 222–370 GBq μmol –1 (decayed to EOB). The biodistribution study in female SJL mice showed the cerebellar uptake of radioactivity at 30 min of post-injection of [11C]5a was increased by Cyclosporin A (CsA) pretreatment (from 0.84 ± 0.04 ID% per g to 2.21 ± 0.21 ID% per g, n = 4, p < 0.01). MicroPET data revealed that naive female SJL mice exhibited higher cerebellar uptake compared with males following CsA pretreatment (standardized uptake values (SUV) 0.58 ± 0.16 vs. 0.48 ± 0.12 at 30 min of post-injection, n = 4, p < 0.05), which was consistent with the autoradiographic results. This data suggested that [ 11 C]5a had the capability in assessing the sexual dimorphism of S1PR2 expression in the cerebellum of the SJL mice. Furthermore, the development of radioligands for S1PR2 to identify a clinical suitable S1PR2 PET radiotracer, may greatly contribute to investigating sex differences in S1PR2 expression that contribute to MS subtype and disease progression and it will be very useful for detecting MS in early state and differentiating MS with other patients with neuroinflammatory diseases, and monitoring the efficacy of treating diseases using S1PR2 antagonism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Homochirality: an Origin in the Formaldehyde Chemistry?

Chirality is commonly defined as compounds that are composed of two non-superimposable mirror images (enantiomers). Each enantiomer is labeled “L” or “D”: a common analogy is a left and right hand. Many decades of non-biological laboratory synthesis have shown that each enantiomer is produced in equal (racemic) amounts: this was also expected in the early solar system from presumed non-biased physical and chemical synthetic processes. However, as far back as can be traced, biological polymers such as nucleic acids and proteins have been composed of only one of the two possible enantiomers, for example, D sugars and L amino acids. For nearly 200 years, scientists have tried to understand the origin of this complete excess of one enantiomer or “homochirality”. The answer to this question may be essential for understanding the origins of early life forms: apparently, bio-polymers cannot form if both enantiomers are present in nearly equal amounts. This study aims to create enantiomeric excesses in a laboratory setting using prebiotic conditions to simulate phenomena that may have happened billions of years ago. Although much more work must be done, preliminary results indicate that a similar process may have played a role in the origins of early enantiomers excesses.

Enantiomers↗

Blodgett 13C–labeled litter incubation 2016-2019

The dataset is from 13C-labelled (stable isotope of carbon) root-litter in-situ field incubation experiment based on the whole-soil warming experiment at the Blodgett Forest Research Station, CA, USA. The files are in both ".csv" and ".xlsx" versions, and can be opened in "maCOS numbers", and "Microsoft Excel". The files includes several sheets with all the data published in the paper: Sun, B., Zosso, C., Wiesenberg, G. L. B., Pegoraro, E., Torn, M. S., and Schmidt, M. W. I.: Warming accelerates the decomposition of root-derived hydrolysable lipids in a temperate forest and is depth- and compound class-dependent, SOIL, 11, 1077–1093, https://doi.org/10.5194/soil-11-1077-2025, 2025. This dataset includes bulk soil carbon, nitrogen, delta 13C values, the normalized concentration (to organic carbon) of hydrolysable lipids identified, the absolute concentration (normalized to bulk soil) of hydrolysable lipids, hydrolysable lipids recovery, and weighted 13C-excess of bulk soil carbon, and weighted 13C-excess of each compound class in hydrolysable lipids. These data aim to answer two research questions: 1) How will warming affect the decomposition of 13C-labelled root-litter at different depth? 2) Will the decomposition of root-derived hydrolysable lipids under warming differ among different compound classes? The experiment sites located on the foothills of the Sierra Nevada near Georgetown, CA (120°3904000W; 38°5404300 N) at 1370m above see level. The Blodgett Forest is a mixed-coniferous forest. The site has a Mediterranean climate with a mean annual air temperature of 12.5 °C and a mean annual precipitation of 1774mm.

54 ENVIRONMENTAL SCIENCES↗

Sticky roots--implications of widespread, cryptic, viral infection of plants in natural and managed ecosystems for soil carbon processing in the rhizosphere

Plants strongly influence soil properties through rhizodeposition, in which exudates diffuse from roots, additional secretions are actively released, and root cells are sloughed into the soil. This contribution by plants of carbon compounds belowground is at the core of soil health, water holding capacity, and the soil carbon storage that pulls carbon dioxide out of the atmosphere. Once in soil, organic matter can bind with minerals such as iron hydroxides, where it can be protected from microbial attack for millenia, preserving very large terrestrial soil carbon pools. However, those same compounds contributed by roots to soil may also destabilize the long-term protective associations of SOM with minerals, making that soil organic matter (SOM) more vulnerable to microbial attack and decomposition. Plant roots thus influence both the buildup and breakdown of soil carbon pools. DOE’s E3SM Land Model (ELM) includes a representation of soil carbon storage on minerals, but the potential vulnerability of SOM–mineral associations to effects of rhizodeposition is not yet represented in ELM. To begin testing for this effect of rhizodeposition on soil carbon storage and decomposition, we worked to develop a novel approach during this TES Exploratory project DE-SC0019142 – we harnessed the power of plant viral infection. We examined whether plant virus infection can serve as a tool to intensify rhizodeposition at the root surface, and therefore possibly intensify mobilization of SOM from minerals making it visible to our analytical techniques. Viral infection is widespread in terrestrial ecosystems; 25-70% of plants have virus infection, yet the influence of such infection on root traits and terrestrial soil carbon dynamics remains largely unexplored. We used two plant hosts: the annual Avena sativa (oats) and the genetically tractable, model grass Brachypodium distachyon. These grasses were infected with the broad host range virus Barley Yellow Dwarf Virus (BYDV) via aphids (Rhopalosiphum padi). BYDV infects at least 150 grass species in agricultural and natural ecosystems, and in previous experiments, oats infected with BYDV had roots that were very sticky to the touch, strongly suggesting that infection altered rhizodeposition. We developed this new experimental approach mostly in a one virus (Barley Yellow Dwarf Virus)–one plant (Avena sativa) system. (Several effects of infection in a Brachypodium-BYDV system were similar in nature to effects on Avena sativa, but were more variable.) In the BYDV-Avena system, we developed protocols for consistently infecting target plants (and avoiding infection of control plants) using aphid caging on leaves. We measured that infected plants exhibited reduced photosynthesis, plant (including root) biomass, and root:shoot ratio, as well as simplified root system architecture. We established procedures for sampling the organic compounds carried specifically in phloem (vascular tissue) of leaves and roots, using aphid stylectomy. We used FTICR-MS, Orbitrap GC-MS, and LC-MS/MS to analyze organic compounds in phloem, liquid around roots of plants grown hydroponically, and pore water around roots in soil, and found differences in the compounds in solution bathing roots when infected and uninfected plants were grown hydroponically. Finally, we synthesized isotopically-labeled mineral–organic matter (MAOM) associations in the lab and developed assays using them in solution and in soil. Assays quantified the extent and rate of mineralization of labeled MAOM that was mobilized by functionally distinct rhizodeposits and then attacked by microbes. Two mechanisms for MAOM mobilization emerged, with distinct dynamics. During “direct” mobilization, rhizodeposits such as the strong ligand oxalic acid could drive rapid dissolution of minerals, mobilizing MAOM. During “indirect” mobilization, rhizodeposits such as the simple sugar glucose did not attack minerals directly but instead intensified microbial activity, which led to mobilization via changes in e.g. pH, Eh, and microbial metabolite production (Li et al. 2021). Mechanistic understanding derived from these data and our ongoing experiments using these techniques will inform future development of ELM. Plant roots not only contribute newly fixed organic compounds to soils, but also root activities can drive mineralization of the carbon and nutrients mobilized off minerals via “indirect” or “direct” mechanisms. Using viral infection as a new tool, ongoing combined experimentation and modeling will explore the strength and larger-scale significance of the cascade of processes from rhizodeposition to MAOM mobilization for soil carbon storage and nutrient cycling in terrestrial ecosystems. And if viral infection leads quite generally to “sticky roots”, our perception of the potential importance of prevalent virus infection in terrestrial landscapes will be transformed.

54 ENVIRONMENTAL SCIENCES↗

Chemical composition of ultrafine aerosol particles in central Amazonia during the wet season

Central Amazonia serves as an ideal location to study atmospheric particle formation, since it often represents nearly natural, pre-industrial conditions but can also experience periods of anthropogenic influence due to the presence of emissions from large metropolitan areas like Manaus, Brazil. Ultrafine (sub-100 nm diameter) particles are often observed in this region, although new particle formation events seldom occur near the ground despite being readily observed in other forested regions with similar emissions of volatile organic compounds (VOCs). This study focuses on identifying the chemical composition of ultrafine particles as a means of determining the chemical species and mechanisms that may be responsible for new particle formation and growth in the region. These measurements were performed during the wet season as part of the Observations and Modeling of the Green Ocean Amazon (GoAmazon2014/5) field campaign at a site located 70 km southwest of Manaus. A thermal desorption chemicalionization mass spectrometer (TDCIMS) characterized the most abundant compounds detected in ultrafine particles. Two time periods representing distinct influences on aerosol composition, which we label as “anthropogenic” and “background” periods, were studied as part of a larger 10 d period of analysis. Higher particle number concentrations were measured during the anthropogenic period, and modeled back-trajectory frequencies indicate transport of emissions from the Manaus metropolitan area. During the background period there were much lower number concentrations, and back-trajectory frequencies showed that air masses arrived at the site predominantly from the forested regions to the north and northeast. TDCIMS-measured constituents also show distinct differences between the two observational periods. Although bisulfate was detected in particles throughout the 10 d period, the anthropogenic period had higher levels of particulate bisulfate overall. Ammonium and trimethyl ammonium were positively correlated with bisulfate. The background period had distinct diurnal patterns of particulate cyanate and acetate, while oxalate remained relatively constant during the 10 d period. 3-Methylfuran, a thermal decomposition product of a particulate-phase isoprene epoxy diol(IEPOX), was the dominant species measured in the positive-ion mode. Principal component analysis (PCA) was performed on the TDCIMS-measured ion abundance and aerosol mass spectrometer (AMS) mass concentration data. Two different hierarchical clusters representing unique influences arise: one comprising ultrafine particulate acetate, hydrogen oxalate, cyanate, trimethyl ammonium and 3-methylfuran and another made up of ultra fine particulate bisulfate, chloride, ammonium and potassium. A third cluster separated AMS-measured species from the two TDCIMS-derived clusters, indicating different sources or processes in ultrafine aerosol particle formation compared to larger submicron-sized particles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

On the Oxidative Degradation of Nadic End-Capped Polyimides: Synthesis and Characterization of Model Compounds for End-Cap Degradation Products - 3

The oxidative degradation of PMR (for polymerization of monomeric reactants) polyimides at elevated temperatures was followed by cross-polarized magic angle spinning (CP-MAS) NMR. Labeling of selected sites in the polymers with C-13 allowed for direct observation of the transformations arising from oxidation processes. The formation of several degradation products has been proposed to be occurring in the cross-links derived from the nadic end caps on oxidation. Model compounds have been synthesized and characterized by CPMAS NMR with both normal and delayed decoupling to distinguish between protonated and unprotonated carbons. Comparison of these spectra to predicted chemical shifts of proposed products for the aged polymer provides further insight to degradation occurring in the cross-linked moieties.

Meador, Mary Ann B.↗

Constructing Self-Labeled Materials Imaging Datasets from Open Access Scientific Journals with EXSCLAIM!

Due to recent improvements in image resolution and acquisition speeds, materials microscopy is experiencing an explosion in imaging data. Yet, despite the volume of images generated, the overall accessibility landscape is highly fragmented, as researchers who do release images to the public, often only do so as snapshots of their larger private dataset in context of scientific journal publications. The effort to automatically consolidate images and descriptive information from web-based platforms has garnered broad attention from the computer vision, language technologies, and chemistry/materials informatics communities. However, these methods are problematic for scientific figures because over 30% of figures are compound in nature, and it is the individual images themselves, paired with relevant context, that are necessary for construction a proper labeled dataset. To this end, we outline in this paper the design of a software pipeline for the automatic EXtraction, Separation, and Caption-based natural Language Annotation of IMages from scientific figures (EXSCLAIM!). Successful consolidation of materials imaging across literature sources will enhance navigation and searchability of materials microscopy images for both novice and experienced researchers, as well as establish the framework necessary for users to search by images, text, or some combination of both.

36 MATERIALS SCIENCE↗