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At least 199 records · Page 11

High-Temperature Neutron Diffraction Study of Vanadium and Vanadium–Niobium Null-Matrix Alloy for Spectrum Normalization

This study systematically evaluates a vanadium–niobium (V 94.1 Nb 5.9 ) null-matrix alloy as a reference material for neutron spectrum normalization and compares its performance with that of pure vanadium under identical experimental conditions. Neutron diffraction experiments are conducted on the VULCAN Engineering Materials Diffractometer at the Spallation Neutron Source, Oak Ridge National Laboratory, over a temperature range from room temperature to 1200 °C under vacuum. Pure vanadium exhibited distinct Bragg peaks across all temperatures, with its diffraction behavior influenced by both sample orientation and temperature. As the temperature increased, the diffraction peaks shifted to larger d-spacings and decreased in intensity, while spectral deviation near d ≈ 2.8 Å exceeded 10% at 1200 °C. In contrast, the V–Nb alloy produced a nearly featureless spectrum over the full d-spacing range, confirming near-complete cancellation of coherent scattering over the wide temperature range. Its spectra were insensitive to sample orientation, temperature, and microstructural evolution, with spectral deviation around d ≈ 2.8 Å exceeded 5% at 1200 °C. In conclusion, these results demonstrate that the V–Nb null-matrix alloy provides a thermally stable, efficient, and reliable normalization standard for time-of-flight diffractometers or other instrument where it is needed, enabling reduced data acquisition time and improved data quality in high-temperature neutron diffraction experiments.

Alloys↗

Repository scale classification and decomposition of tandem mass spectral data

Various studies have shown associations between molecular features and phenotypes of biological samples. These studies, however, focus on a single phenotype per study and are not applicable to repository scale metabolomics data. Here we report MetSummarizer, a method for predicting (i) the biological phenotypes of environmental and host-oriented samples, and (ii) the raw ingredient composition of complex mixtures. We show that the aggregation of various metabolomic datasets can improve the accuracy of predictions. Since these datasets have been collected using different standards at various laboratories, in order to get unbiased results it is crucial to detect and discard standard-specific features during the classification step. We further report high accuracy in prediction of the raw ingredient composition of complex foods from the Global Foodomics Project.

59 BASIC BIOLOGICAL SCIENCES↗

DESI z ≳ 5 Quasar Survey. I. A First Sample of 400 New Quasars at z ~ 4.7–6.6

We report the first results of a high-redshift (z ≳ 5) quasar survey using the Dark Energy Spectroscopic Instrument (DESI). As a DESI secondary target program, this survey is designed to carry out a systematic search and investigation of quasars at 4.8 < z < 6.8. The target selection is based on the DESI Legacy Imaging Surveys (the Legacy Surveys) DR9 photometry, combined with the Pan-STARRS1 data and J-band photometry from public surveys. A first quasar sample has been constructed from the DESI Survey Validation 3 (SV3) and first-year observations until 2022 May. This sample includes more than 400 new quasars at redshift 4.7 ≤ z < 6.6, down to 21.5 magnitude (AB) in the z band, discovered from 35% of the entire target sample. Remarkably, there are 220 new quasars identified at z ≥ 5, more than one-third of existing quasars previously published at this redshift. The observations so far result in an average success rate of 23% at z > 4.7. The current spectral data set has already allowed analysis of interesting individual objects (e.g., quasars with damped Lyα absorbers and broad absorption line features), and statistical analysis will follow the survey's completion. A set of science projects will be carried out leveraging this program, including quasar luminosity function, quasar clustering, intergalactic medium, quasar spectral properties, intervening absorbers, and properties of early supermassive black holes. Additionally, a sample of 38 new quasars at z ~ 3.8–5.7 discovered from a pilot survey in the DESI SV1 is also published in this paper.

79 ASTRONOMY AND ASTROPHYSICS↗

BCARS Simulated Phantom Dataset for Evaluation of Processing Pipelines

Broadband coherent anti-Stokes Raman scattering (BCARS) microscopy is a powerful label-free biological imaging technique, but the raw signal requires careful processing. The vibrationally resonant (Raman) fingerprint signal is usually small compared with instrumental noise sources and the nonresonant background (NRB) inherent in the BCARS signal. Fortunately, the NRB exhibits a systematic phase relationship with the coherent Raman response, acting as a heterodyne amplifier for the weak fingerprint signal. Due to this heterodyne effect, the Raman response can be recovered quantitatively and invariantly across different instruments, provided the NRB shape is known. Even with heterodyne amplification, the amplitudes of fingerprint signal components are often comparable to system noise. Singular value decomposition (SVD), which utilizes spatial information, is often employed for additional noise filtering. Consequently, finding optimal processing parameters to properly distinguish the NRB and Raman responses and suppress noise in the complex BCARS signal requires a reference system that realistically represents the spectral and spatial properties of BCARS signals obtained from biological samples. We present a digital tissue phantom that meets these criteria as a tool for testing candidate signal processing pipelines. The digital phantom is generated with simulated hyperspectral Raman images having system-specific noise and background characteristics. Here, we analyze phantom datasets with differing background and signal-to-noise conditions to evaluate their impact on the performance of multiple signal processing pipelines. Specifically, we investigate the application of a Butterworth filter-based routine to directly estimate the NRB from the BCARS signal. Additionally, we evaluate a Lorentzian wavelet transform as an alternative to the Hilbert transform for extracting the Raman spectrum from the BCARS signal. While we demonstrate this phantom for BCARS, it can be used for any spectroscopic Raman imaging approach.

Dixon, Jessica Z. [Georgia Institute of Technology↗

Short Communication: Observation of Initial Burst Release of Fission Gas from High-Burnup UO 2 Nuclear Fuel During Thermal Transient

A system was developed and tested to provide a deeper understanding of the fission gas release kinetics from nuclear fuel during thermal transients. Pressure, temperature, spectral data, and optical images were simultaneously collected during resistive sample heating, and all released gases were collected in liquid nitrogen-cooled charcoal traps. Standup testing was performed with a high-burnup nuclear fuel segment from rod section with an average local burnup of 77 GWd/tU. During heating, the segment released approximately 6 ± 2% of generated fission gas inventory after ramp heating to 460°C. Here, heating ceased when the sample ejected from the holder, as observed by constant imaging.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Characterization of the In Vivo Deuteration of Native Phospholipids by Mass Spectrometry Yields Guidelines for Their Regiospecific Customization

Customization of deuterated biomolecules is vital for many advanced biological experiments including neutron scattering. However, because it is challenging to control the proportion and regiospecificity of deuterium incorporation in live systems, often only two or three synthetic lipids are mixed together to form simplistic model membranes. This limits the applicability and biological accuracy of the results generated with these synthetic membranes. Despite some limited prior examination of deuterating Escherichia coli lipids in vivo, this approach has not been widely implemented. In this report an extensive mass spectrometry-based profiling of E. coli phospholipid deuteration states with several different growth media was performed, and a computational method to describe deuterium distributions with a one-number summary is introduced. The deuteration states of 36 lipid species were quantitatively profiled in 15 different growth conditions, and tandem mass spectrometry was used to reveal deuterium localization. Regressions were employed to enable the prediction of lipid deuteration for untested conditions. Small-angle neutron scattering was performed on select deuterated lipid samples, which validated the deuteration states calculated from the mass spectral data. Based on these experiments, guidelines for the design of specifically deuterated phospholipids are described. This unlocks even greater capabilities from neutron-based techniques, enabling experiments that were formerly impossible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

ToF-SIMS evaluation of PEG-related mass peaks and applications in PEG detection in cosmetic products

Polyethylene glycols (PEGs) are used in industrial, medical, health care, and personal care applications. The cycling and disposal of synthetic polymers like PEGs pose significant environmental concerns. Detecting and monitoring PEGs in the real world calls for immediate attention. This study unveils the efficacy of time-of-flight secondary ion mass spectrometry (ToF-SIMS) as a reliable approach for precise analysis and identification of reference PEGs and PEGs used in cosmetic products. By comparing SIMS spectra, we show remarkable sensitivity in pinpointing distinctive ion peaks inherent to various PEG compounds. Moreover, the employment of principal component analysis effectively discriminates compositions among different samples. Notably, the application of SIMS two-dimensional image analysis visually portrays the spatial distribution of various PEGs as reference materials. The same is observed in authentic cosmetic products. The application of ToF-SIMS underscores its potential in distinguishing PEGs within intricate environmental context. ToF-SIMS provides an effective solution to studying emerging environmental challenges, offering straightforward sample preparation and superior detection of synthetic organics in mass spectral analysis. These features show that SIMS can serve as a promising alternative for evaluation and assessment of PEGs in terms of the source, emission, and transport of anthropogenic organics.

36 MATERIALS SCIENCE↗

Bayesian inference for plasmonic nanometrology

Here, we introduce a Bayesian method for the characterization of plasmonic nanoparticles, which is applicable to both near- and far-field problems. Designed to combine data generated from any photon-plasmon interaction experiment with physically motivated theoretical models, our approach leverages state-of-the-art Markov chain Monte Carlo sampling techniques and returns parameter estimates on nanometric scales. Simulated spectral data sets, describing resonant scattering of photons from ellipsoidal and toroidal nanoparticles, are explored as concrete examples of our approach, with the resulting Bayesian estimates showing excellent agreement with the ground truth, even under conditions of high statistical noise. By incorporating Bayes factors into the method as well, we reveal how model selection can determine which one of competing geometric shapes better explains the observed data. Our comprehensive nanometrology procedure can be tailored to a variety of light-particle interaction models, and its reliance on Bayesian inference furnishes automatic uncertainty quantification. In addition to applicability to a host of plasmonic configurations such as nanoparticle dimers, trimers, and array studies, it is proposed that the presented analysis can be extended to the quantum regime, where nonclassical photon statistics may provide additional insight for inference of scatterer properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Scanning transmission x-ray microscopy (STXM) of plutonium oxide

Scanning transmission x-ray microscopy was used to examine plutonium oxide particles formed by the corrosion of δ-phase plutonium alloy under high-humidity conditions. O K-edge spectra collected from eight distinct particles displayed significant spectral differences, revealing heterogeneity in oxidation states within a single sample batch. Here, this variation suggests complex chemical environments and formation histories, which are important considerations for nuclear forensic investigations. These findings highlight both the potential of synchrotron-based x-ray microscopy for nondestructive, high-resolution analysis of nuclear materials and the need for expanded reference datasets to improve the interpretation and forensic utility of such measurements.

organic↗

Hard X-Ray to Radio Multiwavelength SED Analysis of Local U/LIRGs in the GOALS Sample with a Self-consistent AGN Model including a Polar-dust Component

We conduct hard X-ray to radio multiwavelength spectral energy distribution (SED) decomposition for 57 local luminous and ultraluminous infrared galaxies observed with the Nuclear Spectroscopic Telescope Array and/or Swift/Burst Alert Telescope in the GOALS sample. We modify the latest SED-fitting code X-CIGALE by implementing the infrared (IR) CLUMPY model, allowing us to conduct the multiwavelength study with the X-ray torus model XCLUMPY self-consistently. Adopting the torus parameters obtained by the X-ray fitting, we estimate the properties of the host galaxies, active galactic nucleus (AGN) tori, and polar dust. The star formation rates (SFRs) become larger with merger stage and most of them are above the main sequence. The SFRs are correlated with radio luminosity, indicating starburst emission is dominant in the radio band. Although polar-dust extinction is much smaller than torus extinction, the UV-to-IR (mainly IR) polar dust luminosities are ~2 times larger than the torus ones. The polar-dust temperature decreases while the physical size, estimated by the temperature and dust sublimation radius, increases with AGN luminosity from a few tens of parsec (early mergers) to kiloparsec scales (late mergers), where the polar dust likely comes from expanding (i.e., evolving) dusty outflows. A comparison between the SFRs and intrinsic AGN luminosities suggests that starbursts occur first and AGNs arise later, and overall their growth rates follow the simultaneous coevolution local galaxy–SMBH mass relation. We confirm the coexistence of intense starbursts, AGNs, and large-scale outflows in late mergers, supporting a standard AGN feedback scenario.

79 ASTRONOMY AND ASTROPHYSICS↗

Surface science insight note: A linear algebraic approach to elucidate native films on Fe 3 O 4 surface

Standard materials are often used to obtain spectra that can be compared to those from unknown samples. Spectra measured from these known substances are also used as a means of computing sensitivity factors to allow quantification by X-ray photoelectron spectroscopy (XPS) of less well-defined materials. Spectra from known materials also provide line shapes suitable for inclusion in spectral models which, when fitted to spectra, permit the chemical state for a sample to be assessed. Both types of information depend on isolating photoemission signals from the inelastically scattered signal. In this Insight note, technical issues associated with the use of XPS of as received Fe 3 O 4 powder sample surface are discussed. The Insight note is designed to show how linear algebraic techniques applied to data collected from a sample marketed as pure Fe 3 O 4 powder are used to verify that XPS has been performed on chemistry representative of the sample. The methods described in this Insight note can further be utilized in elucidating complex XPS data obtained from thin films formed or evolved during cyclic/non-steady use of complex (electro)catalyst surfaces, especially in the presence of contaminants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of a Low-Cost, Sensitivity-Optimized Fluorescence Sensor for Visible Spectrum Analysis

This paper presents an economically viable, sensitivity-optimized fluorescence sensor for detecting low concentrations of fluorophores in the visible spectrum range. The sensor employs a deep ultraviolet (DUV) 275-nm LED and a dichroic mirror to establish a co-axial optical path for excitation and emission. Instead of utilizing a general-purposed spectrometer optimized for high spectral resolution, the sensor strikes a balance between resolution and sensitivity by using an appropriate aperture size and optimized optical design tailored for the spectral characteristics of fluorophores. Here, the manuscript demonstrates measurements of ppb-level rare earth element (REE) samples containing terbium (Tb), europium (Eu), dysprosium (Dy), and samarium (Sm) in aqueous solutions. Through balanced design that optimizes collection of fluorescence emission without losing spectral information, this work shows the feasibility of developing a low-cost, compact, and highly sensitive fluorescence sensors with improved detection sensitivity when compared to bench-top commercial spectrofluorometers at far higher costs.

47 OTHER INSTRUMENTATION↗

Demonstration of an x-ray Raman spectroscopy setup to study warm dense carbon at the high energy density instrument of European XFEL

We present a proof-of-principle study demonstrating x-ray Raman Spectroscopy (XRS) from carbon samples at ambient conditions in conjunction with other common diagnostics to study warm dense matter, performed at the high energy density scientific instrument of the European x-ray Free Electron Laser (European XFEL). We obtain sufficient spectral resolution to identify the local structure and chemical bonding of diamond and graphite samples, using highly annealed pyrolytic graphite spectrometers. Due to the high crystal reflectivity and XFEL brightness, we obtain signal strengths that will enable accurate XRS measurements in upcoming pump–probe experiments with a high repetition-rate, where the samples will be pumped with high-power lasers. Molecular dynamics simulations based on density functional theory together with XRS simulations demonstrate the potential of this technique and show predictions for high-energy-density conditions. Our setup allows simultaneous implementation of several different diagnostic methods to reduce ambiguities in the analysis of the experimental results, which, for warm dense matter, often relies on simplifying model assumptions. The promising capabilities demonstrated here provide unprecedented insights into chemical and structural dynamics in warm dense matter states of light elements, including conditions similar to the interiors of planets, low-mass stars, and other celestial bodies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Electro-optic sampling of classical and quantum light

Full characterization of electric-field waveforms in amplitude and phase is achieved across the terahertz to visible spectral range through interaction with an optical pulse shorter than a half-cycle period via the Pockels (linear electro-optic) effect. This technique of electro-optic sampling has become an indispensable tool in various areas, including ultrafast pump-probe, time-domain and frequency-comb spectroscopies, quantum optics, high-harmonic generation, and attosecond science, and holds great promise for further advances. Not only does it enable spectroscopic measurements with record dynamic range and temporal resolution, along with massively parallel real-time spectral data acquisition, but its remarkable sensitivity also allows the detection of vacuum fluctuations, i.e., “zero-point motion” of electric fields, profoundly impacting our understanding of the fundamental laws of nature.

Benea-Chelmus, Ileana-Cristina (ORCID:000000024814↗

Coevolution of phyllosilicate, carbon, sulfide, and apatite in Ryugu's parent body

Abstract We analyzed an asteroid Ryugu sample returned to Earth by JAXA's Hayabusa2 mission using nanoIR, SEM, and TEM microscopy. We identified multiple distinct carbon reservoirs within the phyllosilicate matrix and demonstrate infrared spectral affinities for some of the carbon to insoluble organic matter (IOM). TEM studies of Ryugu samples have allowed us to better understand the interrelationship between the crystallographic orientations of phyllosilicates and the secondary minerals such as carbonate, sulfide, and apatite. Transport of elements provides a unifying theme for understanding these interrelationships.

Geochemistry & Geophysics↗

Laser-Induced Spectrochemical Assay for Uranium Enrichment (LISA-UE)

Uranium hexafluoride (UF6) is the uranium compound typically involved in uranium enrichment process. As the first line of defense against nuclear proliferation, accurate determinations of the uranium enrichment ratio in UF6 are critical for materials verification, accounting and safeguards. Shipping gaseous UF6 samples off-site for analysis with mass spectrometry is cumbersome and costly, and results are not available for some time (months). In-field UF6 enrichment assay has the potential to substantially reduce the time, logistics and expense of sample handling. At present, COMPUCEA is the only accepted method for UF6 enrichment assay in the field. Laser-Induced Spectrochemical Assay for Uranium Enrichment (LISA-UE) is an all-optical (based on laser induced plasma emission) analytical technique intended for fieldable, accurate, precise and rapid UF6 enrichment assay. In its operation, laser induced plasma is created directly in the gaseous UF6 sample. Because different U isotopes emit at slightly different wavelengths, the isotopic information of the UF6 sample is inherently encoded in the atomic emission from the plasma. Isotopic emissions from 235U and 238U are measured simultaneously, which eliminate correlated noise from the laser induced plasma. Isotopic information of the UF6 sample can be extracted from the acquired spectrum with theoretical multi-variable non-linear spectral fitting. To date, advances made by the LISA-UE research team include optimization of the spectral window for direct gaseous UF6 enrichment assay with laser induced plasma, development of data reduction algorithms, and demonstrations of the LISA-UE technique with gaseous UF6 samples. In this presentation, the technical aspect of LISA-UE will be overviewed, the data reduction algorithm will be described, and performance of the technique will be discussed.

Chan, George↗

The Power of Many: An Ensemble Approach to Spectral Similarity

Quantifying the similarity between two mass spectra─a known reference mass spectrum and an unidentified sample mass spectrum─is at the heart of compound identification workflows in gas chromatography–mass spectrometry (GC-MS). The reference spectrum most like the sample is assigned as its identification (provided some quantitative similarity threshold is met, e.g., 80%) and thus accurately measuring similarity is essential. Significant research has gone toward developing metrics for this purpose, each of which has attempted to improve upon existing methods by incorporating GC-MS-specific information (e.g., peak ratios or retention times) or adopting various statistical and algorithmic frameworks. While this active development has led to a plethora of similarity metrics with demonstrated value across different contexts, the unfortunate consequence has been confusion surrounding which metric should be used as a global standard. No such metric is currently accepted as the standard method because different metrics have demonstrated optimal performance in different contexts. In this work, we propose an ensemble approach to spectral similarity scoring that combines the collective information from across existing similarity metrics to form an improved, globally representative similarity metric as a step toward establishing a global standard method. In conclusion, the resulting ensemble metrics are evaluated on over 88,000 spectra of varying complexity and demonstrate improved abilities to accurately rank the correct reference spectrum as the top-matching candidate for a sample relative to the rankings generated by individual similarity scores.

Carbohydrates↗

Stellar Mass and Stellar Mass-to-light Ratio–Color Relations for Low Surface Brightness Galaxies

We estimate the stellar mass for a sample of low surface brightness galaxies (LSBGs) by fitting their multiband spectral energy distributions (SEDs) to the stellar population synthesis model. The derived stellar masses (log M {sub *}/M {sub ⊙}) span from 7.1 to 11.1, with a mean of log M {sub *}/M {sub ⊙} = 8.5, which is lower than that for normal galaxies. The stellar mass-to-light ratio (γ*) in each band varies little with the absolute magnitude but increases with higher M {sub *}. This trend of γ* with M {sub *} is even stronger in bluer bands. In addition, the γ* for our LSBGs slightly declines from the r band to the longer-wavelength bands. The log γ{sub ∗}{sup j} (j = g, r, i, and z) have relatively tight relations with optical colors of g − r and g − i. Compared with several representative γ*–color relations (MLCRs) from the literature, our MLCRs based on LSBG data are consistently among those literature MLCRs previously defined on diverse galaxy samples, and the existing minor differences between the MLCRs are caused by the differences in the SED model ingredients (including initial mass function, star formation history, and stellar population model), line fitting techniques, galaxy samples, and photometric zero-point, rather than the galaxy surface brightness itself, which distinguishes LSBGs from high surface brightness galaxies. Our LSBGs would be very likely to follow those representative MLCRs previously defined in diverse galaxy populations, if those main ingredients were taken into account.

79 ASTRONOMY AND ASTROPHYSICS↗