Automated extraction of physical parameters from experimentally obtained thermal profiles using a machine learning approach
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99 GENERAL AND MISCELLANEOUS↗
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Initiation of Experimental Campaign to Address Knowledge Gaps Related to Simultaneous Thermal and Gamma Radiation Aging of Crosslinked Polyethylene and Ethylene-Propylene Rubber Cable Insulation
Key cable knowledge gaps identified in the Expanded Materials Degradation Assessment (EMDA) volume on Aging of Cables and Cable Systems (Volume 5) specifically relate to the combined effects of thermal and gamma irradiation stresses on cable insulation materials. These include dose rate effects (DRE), inverse temperature effects (ITE), and synergistic effects (S/E). Extent of radiation-induced polymer degradation is proportional to absorbed dose, but DRE describe the phenomenon in which degree of damage is based not only on total dose, but also on the dose rate experienced during dose accumulation. This can be particularly complicated in the presence of thermal stress as a material spends more time at elevated temperature to receive the same total dose at a lower dose rate. Rates of cable polymer degradation generally increases with temperature, but ITE describes the situation in which polymer material damage under irradiation is greater at lower temperatures than at higher temperatures. Finally, S/E describe the concept that the mechanism of polymer material degradation when exposed to thermal aging and radiation aging in succession may be different than when exposed to thermal and radiation aging concurrently. The experimental campaign at the Pacific Northwest National Laboratory (PNNL) described in this report seeks to address these knowledge gaps through investigation of the degradation of relevant cable insulation materials at select conditions using controlled temperatures, dose rates and total doses. Insulation materials considered were chosen to represent those most commonly found in U.S. nuclear power plants in terms of manufacturers and polymer systems. They include products from manufactures including The Rockbestos Company; The Okonite Company; Boston Insulated Wire & Cable Company; Kerite Company; Anaconda Company; Brand Rex, Inc.; and Samuel Moore Company. The products include the most ubiquitous cross-linked polyethylene (XLPE) and ethylene-propylene rubber (EPR) classes of insulation polymer. Circulating air ovens with remote temperature sensing and control are positioned within the gamma irradiation beam to enable controlled temperatures during radiation exposure. Dose rates are controlled through repeatable positioning of specimens at determined distances from the Cobalt-60 gamma source. Total absorbed doses for comparing temperature and dose rate effects are controlled by removing samples from exposure at pre-determined time points. The effects of gamma beam geometry, source decay and attenuation due to samples, ovens and racks are determined and controlled for using local point dosimetry. The temperature, dose and dose rates selected for the experimental campaign described in this report were determined following input from a range of stakeholders and intended to balance the constraints of the experimental capabilities, available material, project timeline and project funding with the value of the effort in narrowing EMDA-identified knowledge gaps. Results from this campaign are anticipated to reduce uncertainty in the understanding of cable material degradation behavior in nuclear power plant environments and thereby support cable aging management in long term operation.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Measurement of pyrolysis products from mixed fuel beds during fires in a wind tunnel
Pyrolysis of intact wildland fuels in the southern United States is being measured at bench, wind tunnel, and field scales as part of a larger research project to measure and model pyrolysis of wildland fuels to improve models used to predict prescribed fire behavior. Traditional pyrolysis experiments typically use dried, ground samples in either an inert or oxidizing environment subject to uniform heating and heat transfer. Fletcher and others are presenting results of pyrolysis experiments using a flat-flame burner to heat intact foliage from 14 species of plants native to the southern U.S. at this conference. The fuel beds in prescribed burns in southern pine forests are composed of a mixture of dead pine needles and a large variety of herbaceous and woody plants. We have burned 73 fuel beds composed of Pinus palustris needles and mixtures of Lyonia lucida, Ilex glabra, and Vaccinium darrowii plants in a wind tunnel facility with and without a moderate wind speed of ~ 1 m s-1. The flame from the spreading fire is the heat source for the pyrolysis experiment. Canister samples of pyrolysis and flaming combustion gases within the fuel bed have been collected for offline analysis. Open path spectrometers nonintrusively measured composition of pyrolysis gases in real-time. Thermocouples, a Schmidt-Boelter heat flux sensor, a nadir thermal IR camera, and background-oriented Schlieren photography estimated heat transfer and air flow around the plants. This presentation will present results of this ongoing work.
pyrolysis, longleaf, fetterbush, inkberry, sparkle↗
Single-pixel reconstructive mid-infrared micro-spectrometer
Miniaturized spectrometers in the mid-infrared (MIR) are critical in developing next-generation portable electronics for advanced sensing and analysis. The bulky gratings or detector/filter arrays in conventional micro-spectrometers set a physical limitation to their miniaturization. In this work, we demonstrate a single-pixel MIR micro-spectrometer that reconstructs the sample transmission spectrum by a spectrally dispersed light source instead of spatially grated light beams. The spectrally tunable MIR light source is realized based on the thermal emissivity engineered via the metal-insulator phase transition of vanadium dioxide (VO 2 ). We validate the performance by showing that the transmission spectrum of a magnesium fluoride (MgF 2 ) sample can be computationally reconstructed from sensor responses at varied light source temperatures. With potentially minimum footprint due to the array-free design, our work opens the possibility where compact MIR spectrometers are integrated into portable electronic systems for versatile applications.
47 OTHER INSTRUMENTATION↗
Lead isotopic compositions of airborne particulates collected from snow and from dry deposition in the East River Watershed, Colorado and at the Southern Sierra Critical Zone Observatory, California
The data set consists of lead (Pb) isotopic ratios (206Pb/207Pb and 208Pb/207Pb, as well as 206Pb/204Pb, 207Pb/204Pb, 208Pb/204Pb) for particulate samples collected from snow and dry deposition. This was part of a study (O’Day et al. 2020) that was looking at the speciation of phosphorous in splits of these samples to evaluate the flux and bio-availability of phosphorous to the mountain sites in the study. The Pb isotopic data allow sourcing of long-range transported Pb, specifically the fraction of Pb sourced in Asia, and so a comparison of the relative distances of PM sources between the high and low elevation sites. Samples were collected at the East River Watershed, CO (dry deposition collected over Sept.-Oct. 2016, show sampling winter 2017) and at the Southern Sierra Critical Zone Observatory (dry deposition collected over Sept-Nov 2016, July-Sept 2017, June-July 2017). The data includes Pb concentration data, as well as calculated fraction of the Pb sourced in Asia. This data set was published in part in O’Day et al. (2020) Phosphorus Speciation in Atmospherically Deposited Particulate Matter and Implications for Terrestrial Ecosystem Productivity. ES&T, https://dx.doi.org/10.1021/acs.est.9b06150
54 ENVIRONMENTAL SCIENCES↗
Counterpart identification and classification for eRASS1 and characterisation of the active galactic nuclei content
Context. Accurately accounting for the Active Galactic Nucleus (AGN) phase in galaxy evolution requires a large, clean AGN sample. This is now possible with SRG/eROSITA, which completed its first all-sky X-ray survey (eRASS1) on June 12, 2020. The public Data Release 1 (DR1, Jan 31, 2024) includes 930,203 sources from the western Galactic hemisphere. Aims. The data enable the selection of a large AGN sample and the discovery of rare sources. However, scientific return depends on accurate characterisation of the X-ray emitters, requiring high-quality multi-wavelength data. This paper presents the identification and classification of optical and infrared counterparts to eRASS1 sources. Methods. Counterparts to eRASS1 X-ray point sources were identified using Gaia DR3, CatWISE2020, and Legacy Survey DR10 (LS10) with the Bayesian NWAY algorithm and trained priors. Sources were classified as Galactic or extragalactic via a machine-learning model combining optical/IR and X-ray properties, trained on a reference sample. For extragalactic LS10 sources, photometric redshifts were computed using CIRCLEZ. Results. Within the LS10 footprint, all 656,614 eROSITA/DR1 sources have at least one possible optical counterpart; ∼570 000 are extragalactic and likely AGN. Half are new detections compared to AllWISE, Gaia, and Quaia AGN catalogues. Gaia and CatWISE2020 counterparts are less reliable, due to the survey’s shallowness and the limited amount of features available to assess the probability of being an X-ray emitter. In the Galactic plane, where the overdensity of stellar sources also increases the chance of associations, using conservative reliability cuts, we identified approximately 18 000 Gaia and 55 000 CatWISE2020 extragalactic sources. Conclusions. We have released three high-quality counterpart catalogues – plus the training and validation sets – as a benchmark for the field. These datasets have many applications, but in particular, they empower researchers to build AGN samples tailored for completeness and purity, accelerating the hunt for the Universe’s most energetic engines.
X-rays: general↗
Thermo-Mechanical Shock, X-Ray Transport and Radiation Response Analysis Experiments on NIF
The study of x-ray induced rapid heating and the resulting material responses - (thermomechanical shock (TMS) and thermo-structural response (TSR)) - is important to our understanding of material behavior in extreme environments. A series of high conversion efficiency (XRCE) x-ray sources have been developed for the NIF laser facility ranging in fluence and spectral content. In conjunction with source development, we have developed a new XTRRA (X-ray Transport and Radiation Response Analysis) test cassette to hold a set of samples, each at equal distance from target chamber center (TCC) where the x-ray source is placed. Design and performance details of the x-ray sources is discussed elsewhere. Here, we describe the development and use of this TMS XTRRA test cassette. The XTRRA test cassette is a snout mounted on a NIF Diagnostic Instrument Manipulator (DIM) designed to position six samples equidistant from the x-ray source to assure uniform irradiation of all samples. Photon Displacement interferometry (PDI) is used to measure the displacement of the rear surface of each sample resulting from x-ray exposure on the front of the sample. This will help determine the x-ray generated impulse on the sample. The samples are retrieved from the snout after the shot for inspection and post-shot analysis including the measurement of sample ablated mass and engineering tests examining changes in the material structure. The data from experiments are compared to predictions from LLNL’s ASC codes and used to inform models implemented in these codes. Thus, XRCE x-ray sources with the XTRRA snout at the National Ignition Facility (NIF) laser at the Lawrence Livermore National Laboratory provide the ability to expose a broad range of material samples directly to high x-ray fluence, measure shock transits, and recover the sample for further analysis post-shot.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
TMS XTRRA experiments on NIF
The study of x-ray induced rapid heating and the resulting material responses - (thermomechanical shock (TMS) and thermo-structural response (TSR)) - is important to our understanding of material behavior in extreme environments. A series of high conversion efficiency (XRCE) x-ray sources have been developed for the NIF laser facility ranging in fluence and spectral content. In conjunction with source development, we have developed a new XTRRA (X-ray Transport and Radiation Response Analysis) test cassette to hold a set of samples, each at equal distance from target chamber center (TCC) where the x-ray source is placed. Design and performance details of the x-ray sources is discussed elsewhere. Here, we describe the development and use of this TMS XTRRA test cassette. The XTRRA test cassette is a snout mounted on a NIF Diagnostic Instrument Manipulator (DIM) designed to position six samples equidistant from the x-ray source to assure uniform irradiation of all samples. Photon Displacement interferometry (PDI) is used to measure the displacement of the rear surface of each sample resulting from x-ray exposure on the front of the sample. This will help determine the x-ray generated impulse on the sample. The samples are retrieved from the snout after the shot for inspection and post-shot analysis including the measurement of sample ablated mass and engineering tests examining changes in the material structure. The data from experiments are compared to predictions from LLNL’s ASC codes and used to inform models implemented in these codes. Thus, XRCE x-ray sources with the XTRRA snout at the National Ignition Facility (NIF) laser at the Lawrence Livermore National Laboratory [1,2] provide the ability to expose a broad range of material samples directly to high x-ray fluence, measure shock transits, and recover the sample for further analysis post-shot.
36 MATERIALS SCIENCE↗
Evaluation of Ice Nucleating Particles and Their Sources in the Central Arctic during MOSAiC
The Arctic is warming faster than any other region on Earth, causing glaciers to melt, frozen ground to thaw, and the Arctic Ocean's ice to shrink. These consequential changes induce feedback loops that exacerbate warming and affect weather and climate worldwide. Microscopic airborne particles called "aerosols" and clouds in the sky are crucial for regulating heat and light reaching the Arctic surface. However, the magnitude of their effects is not adequately quantified, especially in the central Arctic, where they impact temperatures directly over the sea ice. Unique aerosols called "ice nucleating particles" (INPs), which play a significant role in cloud ice production, remain understudied. Understanding how ice forms in clouds is critical in the Arctic, as it affects cloud lifespan, interactions with heat and light, and precipitation. In this project, we conducted the first-ever observations of INPs in the middle of the Arctic over a whole year, covering the entire period when sea ice grows and melts. Furthermore, these are the first observations of INPs in different size ranges throughout the year, anywhere in the world. We use DNA sequencing to evaluate the presence of various types of microorganisms, while INP measurements on seawater, sea ice, snow, and meltwater samples help assess potential local Arctic sources of INPs. The results from this work are currently being used to improve the accuracy of Arctic cloud formation in various models.
54 ENVIRONMENTAL SCIENCES↗
Complete resolution across the neodymium/samarium isotopic envelope with a liquid sampling‐atmospheric pressure glow discharge — Orbitrap mass spectrometer
Rationale Nd and Sm isotope ratios play an important role in geological dating and as nuclear forensic signatures; however, the overlap of the respective 144, 148, 150 Nd/Sm isobars requires prior separations to be performed before analysis on typical MS platforms. The work presented here overcomes these isobaric interferences using ultrahigh‐mass resolution to alleviate interference without prior chemical separations. Methods A liquid sampling‐atmospheric pressure glow discharge ion source was coupled to a standard, QExactive Focus Orbitrap mass spectrometer, providing a mass resolution of ~80 k. A Spectroswiss FTMS booster X2 data acquisition package was used to collect extended transients, providing much higher mass resolution; ~230 k and ~600 k are employed here for Nd and Sm isotopes. Results While the standard Orbitrap resolution is far greater than typical “atomic” MS platforms, it was insufficient to alleviate all isobars. The use of a resolution of ~230 k resulted in baseline separation across the entire isotopic envelope for both Nd and Sm. Isotope ratios obtained from Nd:Sm mixtures using high‐resolution were equivalent to those found for individual‐element solutions, while isotope ratios obtained at a resolution of ~80 k (standard for the OEM data system) showed large deviations. Conclusions Use of ultrahigh‐resolution is an attractive alternative to extensive chemical separations to alleviate severe isobaric interferences. Sufficient mass resolution greatly reduces/eliminates the need for sample manipulations (separations) before analysis while reducing costs and total analysis times.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
The brown dwarf population in the star-forming region NGC 2264
ABSTRACT The brown dwarf population in the canonical star-forming region NGC 2264 is so far poorly explored. We present a deep, multiwavelength, multiepoch survey of the star-forming cluster NGC 2264, aimed to identify young brown dwarf candidates in this region. Using criteria including optical/near-infrared (IR) colours, variability, Spitzer mid-IR colour excess, extinction, and Gaia parallax and proper motion (in order of relevance), we select 902 faint red sources with indicators of youth. Within this sample, we identify 429 brown dwarf candidates based on their IR colours. The brown dwarf candidates are estimated to span a mass range from 0.01 to 0.08 M⊙. We find rotation periods for 44 sources, 15 of which are brown dwarf candidates, ranging from 3.6 h to 6.5 d. A subset of 38 brown dwarf candidates show high-level irregular variability indicative of ongoing disc accretion, similar to the behaviour of young stars.
Pearson, Samuel↗
Redshifts of radio sources in the Million Quasars Catalogue from machine learning
ABSTRACT With the aim of using machine learning techniques to obtain photometric redshifts based upon a source’s radio spectrum alone, we have extracted the radio sources from the Million Quasars Catalogue. Of these, 44 119 have a spectroscopic redshift, required for model validation, and for which photometry could be obtained. Using the radio spectral properties as features, we fail to find a model which can reliably predict the redshifts, although there is the suggestion that the models improve with the size of the training sample. Using the near-infrared–optical–ultraviolet bands magnitudes, we obtain reliable predictions based on the 12 503 radio sources which have all of the required photometry. From the 80:20 training–validation split, this gives only 2501 validation sources, although training the sample upon our previous SDSS model gives comparable results for all 12 503 sources. This makes us confident that SkyMapper, which will survey southern sky in the u, v, g, r, i, z bands, can be used to predict the redshifts of radio sources detected with the Square Kilometre Array. By using machine learning to impute the magnitudes missing from much of the sample, we can predict the redshifts for 32 698 sources, an increase from 28 to 74 per cent of the sample, at the cost of increasing the outlier fraction by a factor of 1.4. While the ‘optical’ band data prove successful, at this stage we cannot rule out the possibility of a radio photometric redshift, given sufficient data which may be necessary to overcome the relatively featureless radio spectra.
79 ASTRONOMY AND ASTROPHYSICS↗
Solvent Hold Tank Sample Results for MCU-18-301- 303 (July 2018), MCU-18-357-359-360 (August 2018), and MCU-18-402-410 (September 2018) (Quarterly Report)
A trend summary of three Solvent Hold Tank (SHT) monthly samples; MCU-18-301-302-303, MCU-18- 357-359-360 and MCU-18-402-410 are reported. Most of the conclusions are based on the September SHT sample (MCU-18-402-410). Analyses of the September SHT sample (MCU-18-402-410) indicated that the Modifier (Cs-7SB) and the extractant (MaxCalix) concentrations were below their nominal recommended concentrations (169,000 mg/L and 46,400 mg/L respectively) by 5% and 8% respectively. The suppressor (N,N’,N”–tris(3,7-dimethyloctyl)guanidine or TiDG) concentration has decreased since the April 2018 measurement (Modular Caustic-Side Solvent Extraction Unit or MCU resumed processing radioactive salt solution from May through August 2018) to 241 mg/L, well below the minimum recommended concentration (479 mg/L). The apparent “downwards” trends observed in the TiDG, MaxCalix, and Modifier measurements are consistent with the startup (or Proficiency Runs) of MCU on May 22, 2018; new levels are consistent with the concentrations observed when MCU was fully operational in 2016. This analysis confirms the Isopar™ L addition to the solvent on July 2 and August 9, 2018. This analysis also indicates the solvent did require a trim addition. Based on the current monthly sample, the concentrations of Isopar™ L, MaxCalix, and Modifier are sufficient for continuing operation but are expected to decrease with time. The TiDG concentration was below its recommended level. Periodic characterization and trimming additions to the solvent are recommended. The Semi-Volatile Organic Analysis (SVOA) did not detect any impurities. However, the Fourier Transform Hydrogen Nuclear Magnetic Resonance (FT-HNMR) analysis detected a low concentration of sec-butyl phenol (SBP) at levels of a few ppm. The impurity concentration was highest in the July sample and consistently detected in the August and September samples (but always a few ppm or less). The source of this impurity is due to the degradation of the Modifier. Another impurity observed in the samples was mercury. Based on the September SHT sample, up to 17 ± 3 micrograms of mercury per mL of solvent was detected (the average of the Direct Mercury Analysis (DMA) and X-Ray Fluorescence (XRF) methods). The higher mercury concentration in the solvent (as determined in the last three monthly samples) is possibly due to the higher mercury concentration in Salt Batches 9 and 10 (SB 10 was recently added to Tank 49H in March 2017). The gamma concentration (~2.3E5 dpm/mL) measured in the September SHT samples was consistent with previous values observed when MCU was fully operational (for example, between December 2016 and January 2017) and it was lower than the April SHT measurement. The “dip” in the gamma measurement for the May 2018 SHT sample was due to Isopar™ L addition to MCU during April and May 2018. The laboratory will continue to monitor the quality of the solvent for any new impurities or degradation of the solvent components.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Rapid Determination of Uranium Isotopic Abundance from Cotton Swipes: Direct Extraction via a Planar Surface Reader and Coupling to a Microplasma Ionization Source
The collection of solid particulates and liquids from surfaces by the use of cloth swipes is fairly ubiquitous. In such methods, there is a continuous concern regarding the ability to locate and quantitatively sample the analyte species from the material. In this effort, we demonstrate the initial coupling of an Advion Plate Express plate reader to a liquid sampling–atmospheric pressure glow discharge (LS-APGD) microplasma ionization source with an Orbitrap mass spectrometer to perform uranium isotopic analyses of solution residues on cotton swipes. The Plate Express employs a sampling probe head to engage and seal against the swipe surface. Subsequentially, the analyte residues are desorbed and transported within a 2% HNO 3 electrolyte flow to the ionization source. Quantitative recoveries were observed following a single 30 s extraction step, with the absolute mass sampled per extraction being ~100 ng. While the intrasample variability in the analytical responses for triplicate sampling of the same swipe yield ~30% RSD, this lack of precision is offset by the ability to determine isotope ratios for enriched uranium specimens with a precision of better than 10% RSD. Pooled, intersample precision ( n = 9) was found to be <5%RSD across the various sample compositions. Finally, 235 U/ 238 U determinations (ranging from 0.053 to 1.806) were accurate with errors of <10%, absolute. The 234 U- and 236 U-inclusive ratios were determined with similar accuracy in enriched samples. While the driving force for the effort is in the realm of nuclear nonproliferation efforts, the ubiquitous use of cloth swipes across many application areas could benefit from this convenient approach, including the use of versatile, reduced-format mass spectrometer systems.
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
Pacific Northwest National Laboratory Facility Radionuclide Emission Points and Sampling Systems
Battelle–Pacific Northwest Division operates numerous research and development laboratories in Washington State. The U.S. Department of Energy (DOE) contracts to Battelle at Richland facilities on both the DOE Hanford Site and the Pacific Northwest National Laboratory (PNNL) Richland campus. These facilities have the potential for radionuclide air emissions. The PNNL contract with DOE also includes operations at the PNNL-Sequim campus in Sequim, where there is also the potential for radionuclide air emissions. This document is a periodic update that describes current PNNL facility emission units and sampling systems. The National Emission Standard for Hazardous Air Pollutants (NESHAP [40 Code of Federal Regulations 61, Subpart H]) requires an assessment of all emission units that have the potential for radionuclide air emissions. Emission units are registered with the State of Washington. Potential emissions from emission units are assessed annually by PNNL staff. Sampling, monitoring, and other regulatory compliance requirements are designated based on the potential to-emit dose criteria, a graded approach to facility-identified potential impact categories, and regulatory requirements. The purpose of this document is to describe the facility radionuclide air emission sampling program and provide current and historical facility emission unit system performance, operation, and design information. For sampled emission units, the building, exhaust unit, control technologies, and sample extraction details are provided. Additionally, applicable configuration drawings, figures, and photographs are included. For non-sampled emission units, emission estimation and radionuclide source details are provided. Site-wide permits for the lowest potential impact category are described. Deregistered/transitioned emission unit details are also provided as necessary for at least 5 years post-closure/transition. Currently, five emission units are sampled continuously for particulate radionuclides at PNNL managed facilities on the PNNL-Richland campus (3 of the 5) and on the Hanford Site (2 of the 5). Four of these units have sampling systems that comply with the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1–2011 standard for sampling from stacks and ducts of nuclear facilities, and the fifth is grandfathered and compliant with the older ANSI N13.1–1969 standard. In addition, the PNNL-managed Hanford Site 325 Building EP 325-01-S stack is sampled continuously for emissions of tritium. No emissions sampling is required for the single licensed emission unit on the PNNL-Sequim campus.
54 ENVIRONMENTAL SCIENCES↗
PySAGES: flexible, advanced sampling methods accelerated with GPUs
Abstract Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of the relevant underlying free energy landscapes. In this sense, software that can be seamlessly adapted to a broad range of complex systems is essential. Building on past efforts to provide open-source community-supported software for advanced sampling, we introduce PySAGES, a Python implementation of the Software Suite for Advanced General Ensemble Simulations (SSAGES) that provides full GPU support for massively parallel applications of enhanced sampling methods such as adaptive biasing forces, harmonic bias, or forward flux sampling in the context of molecular dynamics simulations. By providing an intuitive interface that facilitates the management of a system’s configuration, the inclusion of new collective variables, and the implementation of sophisticated free energy-based sampling methods, the PySAGES library serves as a general platform for the development and implementation of emerging simulation techniques. The capabilities, core features, and computational performance of this tool are demonstrated with clear and concise examples pertaining to different classes of molecular systems. We anticipate that PySAGES will provide the scientific community with a robust and easily accessible platform to accelerate simulations, improve sampling, and enable facile estimation of free energies for a wide range of materials and processes.
Chemistry↗
Mutant cytoskeletal and ECM peptides sensitive to the ST14 protease are associated with a worse outcome for glioblastoma multiforme
Highlights: • In GBM, mutant ECM proteins appear largely resistant to the ST14 protease. • Patients with resistant proteins have a better survival. • The few patients with sensitive mutants have T-cell infiltrates. We previously identified a set of the most frequently mutated cytoskeleton- and extracellular matrix-related proteins (CECMPs) in numerous cancer datasets. In this report, we used a bioinformatics approach to assess the impact of amino acid (AA) substitutions on the sensitivity of CECMPs to the ST14 protease (matriptase I), a transmembrane serine protease previously implicated in cancer development. Results indicated that AA substitutions in glioblastoma multiforme (GBM) CECMPs are skewed toward increased resistance to the ST14 protease, in comparison to the wild-type peptide sequence. Furthermore, the protease resistant AA substitutions represent relatively high binding affinities to HLA class I proteins, when assessing the binding specificities using HLA class I alleles matched to the source of the mutant AA. Moreover, samples representing AA substitutions that increased protease sensitivity also represented reduced overall and disease-free survival periods for patients with glioblastoma. To assess tumor specimen immunogenicity, we identified T-cell receptor (TCR) V(D)J recombinations in GBM exome files. The overlap between ST14 protease sensitive mutant barcodes and the TCR V(D)J recombination read positive barcodes represented significantly reduced survival.
60 APPLIED LIFE SCIENCES↗
Lipopolysaccharide associated with β-2,6 fructan mediates TLR4-dependent immunomodulatory activity in vitro
Levan, a β-2,6 fructofuranose polymer produced by microbial species, has been reported for its immunomodulatory properties via interaction with toll-like receptor 4 (TLR4) which recognises lipopolysaccharide (LPS). However, the molecular mechanisms underlying these interactions remain elusive. Here, we investigated the immunomodulatory properties of levan using thoroughly-purified and characterised samples from Erwinia herbicola and other sources. E. herbicola levan was purified by gel-permeation chromatography and LPS was removed from the levan following a novel alkali treatment developed in this study. E. herbicola levan was then characterised by gas chromatography–mass spectrometry and NMR. We found that levan containing LPS, but not LPS-depleted levan, induced TLR4-mediated cytokine production by bone marrow-derived dendritic cells and/or activated TLR4 reporter cells. These data indicated that the immunomodulatory properties of the levan toward TLR4-expressing immune cells were mediated by the LPS. This work also demonstrates the importance of LPS removal when assessing the immunomodulatory activity of polysaccharides.
59 BASIC BIOLOGICAL SCIENCES↗