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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

SDSS-IV MaNGA: a catalogue of spectroscopically detected strong galaxy–galaxy lens candidates

ABSTRACT We spectroscopically detected candidate emission-lines of 8 likely, 17 probable, and 69 possible strong galaxy–galaxy gravitational lens candidates found within the spectra of $\approx 10\, 000$ galaxy targets contained within the completed Mapping of Nearby Galaxies at Apache Point Observatory survey. This search is based upon the methodology of the Spectroscopic Identification of Lensing Objects project, which extends the spectroscopic detection methods of the BOSS Emission-Line Lensing Survey and the Sloan Lens ACS Survey. We scanned the co-added residuals that we constructed from stacks of foreground subtracted row-stacked-spectra so a sigma-clipping method can be used to reject cosmic rays and other forms of transients that impact only a small fraction of the combined exposures. We also constructed narrow-band images from the signal to noise of the co-added residuals to observe signs of lensed source images. We also use several methods to compute the probable strong lensing regime for each candidate lens to determine which candidate background galaxies may reside sufficiently near the galaxy centre for strong lensing to occur. We present the spectroscopic redshifts within a value-added catalogue (VAC) for data release 17 (DR17) of SDSS-IV. We also present the lens candidates, spectroscopic data, and narrow-band images within a VAC for DR17. High resolution follow-up imaging of these lens candidates are expected to yield a sample of confirmed grade-A lenses with sufficient angular size to probe possible discrepancies between the mass derived from a best-fitting lens model, and the dynamical mass derived from the observed stellar velocities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

A New Framework for Interstellar Medium Emission Line Models: Connecting Multiscale Simulations across Cosmological Volumes

The James Webb Space Telescope (JWST) and Atacama Large Millimeter/submillimeter Array have detected emission lines from the ionized interstellar medium (ISM) in some of the first galaxies at z ≳ 6. These measurements present an opportunity to better understand galaxy assembly histories and may allow important tests of state-of-the-art galaxy formation simulations. It is challenging, however, to model these lines in their proper cosmological context. In order to meet this challenge, we introduce a novel subgrid line emission modeling framework. The framework uses the high-z zoom-in simulation suite from the Feedback in Realistic Environments (FIRE) collaboration. The line emission signals from H II regions within each simulated FIRE galaxy are modeled using the semianalytic HIIL INES code. A machine learning approach is then used to determine the conditional probability distribution for the line luminosity to stellar-mass ratio from the H II regions around each simulated stellar particle. This conditional probability distribution can then be applied to predict the line luminosities around stellar particles in lower-resolution, yet larger volume cosmological simulations. As an example, we apply this approach to the IllustrisTNG simulations at z = 6. The resulting predictions for the [O II ], [O III ], and Balmer line luminosities as a function of star formation rate agree well with current observations. Our predictions differ, however, from related works in the literature, which lack detailed subgrid ISM models. This highlights the importance of our multiscale simulation modeling framework. Finally, we provide forecasts for future line luminosity function measurements from the JWST and quantify the cosmic variance in such surveys.

(ISM:) H II regions↗
DOE OSTI2020

Observations for Model Intercomparison Project (Obs4MIPs): status for CMIP6

The Observations for Model Intercomparison Project (Obs4MIPs) was initiated in 2010 to facilitate the use of observations in climate model evaluation and research, with a particular target being the Coupled Model Intercomparison Project (CMIP), a major initiative of the World Climate Research Programme (WCRP). To this end, Obs4MIPs (1) targets observed variables that can be compared to CMIP model variables; (2) utilizes dataset formatting specifications and metadata requirements closely aligned with CMIP model output; (3) provides brief technical documentation for each dataset, designed for nonexperts and tailored towards relevance for model evaluation, including information on uncertainty, dataset merits, and limitations; and (4) disseminates the data through the Earth System Grid Federation (ESGF) platforms, making the observations searchable and accessible via the same portals as the model output. Taken together, these characteristics of the organization and structure of obs4MIPs should entice a more diverse community of researchers to engage in the comparison of model output with observations and to contribute to a more comprehensive evaluation of the climate models. At present, the number of obs4MIPs datasets has grown to about 80; many are undergoing updates, with another 20 or so in preparation, and more than 100 are proposed and under consideration. A partial list of current global satellite-based datasets includes humidity and temperature profiles; a wide range of cloud and aerosol observations; ocean surface wind, temperature, height, and sea ice fraction; surface and top-of-atmosphere longwave and shortwave radiation; and ozone (O 3 ), methane (CH 4 ), and carbon dioxide (CO 2 ) products. A partial list of proposed products expected to be useful in analyzing CMIP6 results includes the following: alternative products for the above quantities, additional products for ocean surface flux and chlorophyll products, a number of vegetation products (e.g., FAPAR, LAI, burned area fraction), ice sheet mass and height, carbon monoxide (CO), and nitrogen dioxide (NO 2 ). While most existing obs4MIPs datasets consist of monthly-mean gridded data over the global domain, products with higher time resolution (e.g., daily) and/or regional products are now receiving more attention. Along with an increasing number of datasets, obs4MIPs has implemented a number of capability upgrades including (1) an updated obs4MIPs data specifications document that provides additional search facets and generally improves congruence with CMIP6 specifications for model datasets, (2) a set of six easily understood indicators that help guide users as to a dataset's maturity and suitability for application, and (3) an option to supply supplemental information about a dataset beyond what can be found in the standard metadata. With the maturation of the obs4MIPs framework, the dataset inclusion process, and the dataset formatting guidelines and resources, the scope of the observations being considered is expected to grow to include gridded in situ datasets as well as datasets with a regional focus, and the ultimate intent is to judiciously expand this scope to any observation dataset that has applicability for evaluation of the types of Earth system models used in CMIP.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Dynamical ejecta from binary neutron star mergers: Impact of a small residual eccentricity and of the equation of state implementation

Predicting the properties of the matter ejected during and after a neutron star merger is crucial to our ability to use electromagnetic observations of these mergers to constrain the masses of the neutron stars, the equation of state of dense matter, and the role of neutron star mergers in the enrichment of the Universe in heavy elements. Furthermore, our ability to reliably provide such predictions is however limited by a broad range of factors, including the finite resolution of numerical simulations, their treatment of magnetic fields, neutrinos, and neutrino-matter interactions, and the approximate modeling of the equation of state of dense matter. In this manuscript, we study specifically the role that a small residual eccentricity and different implementations of the same equation of state have on the matter ejected during the merger of a 1.3M ⊙ –1.4M ⊙ binary neutron star system. We find that a residual eccentricity e ~ 0.01, as measured ~ 4–6 orbits before merger, causes O(25%–30%) changes in the amount of ejected mass, mainly due to changes in the amount of matter ejected as a result of core bounces during merger. We note that O(1%) residual eccentricities have regularly been used in binary neutron star merger simulations as proxy for circular binaries, potentially creating an additional source of error in predictions for the mass of the dynamical ejecta.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Connecting Galactic Outflows and Star Formation: Inferences from Hα Maps and Absorption-line Spectroscopy at 1 ≲ z ≲ 1.5

We investigate the connection between galactic outflows and star formation using two independent data sets covering a sample of 22 galaxies between 1 ≲ z ≲ 1.5. The Hubble Space Telescope WFC3/G141 grism provides low spectral resolution, high spatial resolution spectroscopy yielding Hα emission-line maps from which we measure the spatial extent and strength of star formation. In the rest-frame near-UV, Keck/DEIMOS observes Fe ii and Mg ii interstellar absorption lines, which provide constraints on the intensity and velocity of the outflows. We compare outflow properties from individual and composite spectra with the star formation rate (SFR) and SFR surface density (Σ{sub SFR}), as well as the stellar mass and specific SFR (sSFR). The Fe ii and Mg ii equivalent widths (EWs) increase with both SFR and Σ{sub SFR} at ≳3σ significance, while the composite spectra show larger Fe ii EWs and outflow velocities in galaxies with higher SFR, Σ{sub SFR}, and sSFR. Absorption-line profiles of the composite spectra further indicate that the differences between subsamples are driven by outflows rather than the interstellar medium. While these results are consistent with those of previous studies, the use of Hα images makes them the most direct test of the relationship between star formation and outflows at z > 1 to date. Future facilities such as the James Webb Space Telescope and the upcoming Extremely Large Telescopes will extend these direct, Hα-based studies to lower masses and SFRs, probing galactic feedback across orders of magnitude in galaxy properties and augmenting the correlations we find here.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

exoALMA. XI. ALMA Observations and Hydrodynamic Models of LkCa 15: Implications for Planetary Mass Companions in the Dust Continuum Cavity

In the past decade, the Atacama Large Millimeter/submillimeter Array (ALMA) has revealed a plethora of substructures in the disks surrounding young stars. These substructures have several proposed formation mechanisms, with one leading theory being the interaction between the disk and newly formed planets. In this Letter, we present high angular resolution ALMA observations of LkCa 15’s disk that reveal a striking difference in dust and CO emission morphology. The dust continuum emission shows a ringlike structure characterized by a dust-depleted inner region of ~40 au in radius. Conversely, the CO emission is radially smoother and shows no sign of gas depletion within the dust cavity. We compare the observations with models for the disk–planet interaction, including radiative transfer calculation in the dust and CO emission. This source is particularly interesting, as the presence of massive planets within the dust cavity has been suggested based on previous near-IR observations. We find that the level of CO emission observed within the dust cavity is inconsistent with the presence of planets more massive than Jupiter orbiting between 10 and 40 au. Instead, we argue that the LkCa 15 innermost dust cavity might be created either by a chain of low-mass planets or by other processes that do not require the presence of planets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Spatial and temporal variability of tritium in precipitation within South Africa and it's bearing on hydrological studies

Tritium, the radioactive isotope of hydrogen, has been used to understand groundwater recharge processes for decades. The current variation of tritium in the atmosphere is largely attributed to stratospheric production and fall out rates as well as global circulation phenomena controlling the hydrological cycle. Global controls on the variability in atmospheric tritium activity are poorly suited to explain local variation and tritium activities in precipitation are often assumed to be uniform over both local and regional catchments and watersheds. This assumption can result in both over and under estimation of modern recharge within an aquifer when using tritium as the recharge proxy. In order to minimize the inherent prediction residuals associated with tritium based recharge investigations, the variability of tritium in precipitation was modelled from 127 spatial precipitation samples taken over a two year period, combined with a 76 precipitation sample group-set taken over a one year period in a single location. Precipitation events were traced backward in time, from the point of collection, using HYSPLIT modelling to ascertain the origins of moisture content as well as the altitudes of moisture origin reached along the particle track. Tritium activities, collected over a one year period in Paarl, range from 0.45 to 4.16 TU and have a mean of 1.59 TU. Spatial storm events in the Western Cape in 2017 and 2018 had a range from 0 to 2.2 and 0.37 to 3.27 TU, respectively, with mean activities of 1.18 (n = 34) and 1.25 TU (n = 32). Both storm events had similar tritium variability (σ = 0.5 n = 35 and 0.48 n = 32). Regional precipitation events had the largest range of tritium activities (0.55–12.2 TU). Although not all tritium activities can be explained by interrogating the water mass origin, this study suggests that approximately 90% of events can be completely or partially attributed to the origin of the water mass. The variability of tritium, both spatially and temporally, was higher than expected, confirming that when uniform tritium inputs are used, the groundwater system would provide inaccurate modern recharge estimates. Higher spatial resolution of tritium variation in precipitation for a particular region will improve our ability to relate tritium activities in groundwater to local precipitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Cyclable Variable Path Length Multilevel Structures for Lossless Ion Manipulations (SLIM) Platform for Enhanced Ion Mobility Separations

Ion mobility-mass spectrometry (IMS-MS) is increasingly used to analyze complex samples and provide structural information of unknown compounds. As the complexity of samples increases, there is a need to improve the resolution of IMS-MS instruments to increase the rate of molecular identification. In this work, we evaluated a cyclable and variable-pathlength multilevel Structures for Lossless Ion Manipulations (SLIM) platform to achieve a higher resolving power than previously possible. This new multilevel SLIM platform has eight separation levels connected by ion escalators and a path length of ~88 meters (~11 meters per level). Our new multilevel SLIM can also be operated in an ‘ion cycling’ mode where a set of return ion escalators transport ions from the eighth back to the first level, allowing even longer path lengths (and higher IMS resolution). The platform has been improved to enhance the ion transmission and IMS separation quality by reducing the spacing between SLIM boards as well as board thickness, reducing the ions’ escalator residence time. Compared to the previous generation, the new multilevel SLIM demonstrated a better transmission for a set of phosphazene ions, especially for the low-mobility ions. The new multilevel SLIM achieved better resolving powers than our previous 4-level SLIM. The collision cross-section-based resolving power of the SLIM platform was tested using a pair of singly-charged reverse sequence peptides (SDGRG 1+ , GRGDS 1+ ). We achieved 1100 resolving power using 88 meters of path length (i.e., 8 levels) and 1400 following an additional pass through the eight levels (i.e., 16 levels or 173.5 m). The multilevel SLIM was further evaluated to demonstrate the enhanced separation for a positively and negatively charged brain total lipid extract sample. Finally, the new multilevel SLIM enables much higher resolving powers for a wide range of ion mobilities, improved transmission for low-mobility ions, and the ability to perform even higher resolving power for ions of interest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Growth of High-Purity CsPbBr 3 Crystals for Enhanced Gamma-Ray Detection

High-quality CsPbBr 3 crystals hold significant potential for gamma-ray detection due to their remarkable optoelectronic properties. This study details an optimized production process using the Bridgman method to achieve highly pure CsPbBr 3 crystals. By implementing rigorous synthesis and purification techniques, we successfully reduced the total impurity levels to 9 ppm, as confirmed by glow discharge mass spectroscopy (GDMS). The resulting CsPbBr 3 crystals demonstrate exceptional performance, including high transparency, intense photoemission, and prolonged photoluminescence decay times. These properties facilitate superior gamma-ray detection with an energy resolution of 1.4% for the 137 Cs 662 keV gamma-rays, comparable to commercial Cd 1-x Zn x Te (CZT) detectors. Our findings underscore the critical relationship between material purity and detector performance, highlighting the potential of CsPbBr 3 as a cost-effective alternative in radiation detection applications. Further studies on defect origins and electronic states are necessary to fully leverage the capabilities of CsPbBr 3 crystals in practical high-energy radiation detection systems.

Bridgman↗
DOE OSTI2024

Volatile Organic Compounds and Meteorological Conditions in the Missouri Ozark AmeriFlux (MOFLUX) Site, 2023

This data set contains measurements of atmospheric components and meteorological conditions of central Missouri, United States during the summer of 2023. Data serve to examine the impact of meteorological conditions relevant to future climate on the emission and transformation of volatile organic compounds (VOCs). During the field campaign, researchers were also able to incorporate opportunistic analyses of the long-range transport of smoke plumes generated from extreme forest fire activities in Canada. VOC measurements were conducted at the Missouri Ozark AmeriFlux (MOFLUX) site (latitude 38.7441, longitude −92.2000) using a proton transfer reaction time of flight mass spectrometer (PTR-ToF-MS 6000 X2). The sampling campaign was conducted during the summer of 2023 (2023-06-25 to 2023-08-12) with measurements being taken at high temporal resolution (1 hour). Particular VOCs analyzed include: Methanol, Acetonitrile, Acetone, Isoprene, Methylvinyl ketone (MVK) and methacrolein (MACr), Benzene, Toluene, Catechol, and Monoterpene. Meteorological parameters included in this dataset were collected from a nearby Columbia Regional Airport (~10 km). Global solar radiation data were measured at a weather site in Ashland, MO, 5.22 km from the MOFLUX tower. The data were accessed using the MesoWest online website (https://mesowest.utah.edu/) provided by the Department of Atmospheric Sciences, University of Utah. Discussion of the data providers, database, and dissemination were highlighted in prior studies (Horel et al., 2002a; Horel et al., 2002b) . Smoke mixing ratios (in mg m−3) were estimated from the High-Resolution Rapid Refresh (HRRR) 3 km weather model for Missouri at 6-hour intervals (Dowell et al., 2022). This dataset contains three data files in comma separate (*.csv) format. Additional metadata are provided: three data dictionaries and a file-level metadata file in comma separate (*.csv) format and a user guide in PDF (*.pdf) format.

Acetone↗
DOE OSTI2022

Modeling Dust Production, Growth, and Destruction in Reionization-era Galaxies with the CROC Simulations: Methods and Parameter Exploration

We introduce a model for the explicit evolution of interstellar dust in a cosmological galaxy formation simulation. We post-process a simulation from the Cosmic Reionization on Computers project, integrating an ordinary differential equation for the evolution of the dust-to-gas ratio along pathlines in the simulation sampled with a tracer particle technique. This model incorporates the effects of dust grain production in asymptotic giant branch star winds and supernovae, grain growth due to the accretion of heavy elements from the gas phase of the interstellar medium, and grain destruction due to thermal sputtering in the high-temperature gas of supernova remnants due to thermal sputtering. A main conclusion of our analysis is the importance of a carefully chosen dust destruction model, for which different reasonable parameterizations can predict very different values at the ∼100 pc resolution of the interstellar medium (ISM) in our simulations. We run this dust model on the single most massive galaxy in a 10 h$^{−1}$ comoving megaparsec box, which attains a stellar mass of ∼2 × 10$^{9}$ M $_{⊙}$ by z = 5. We find that the model is capable of reproducing dust masses and dust-sensitive observable quantities broadly consistent with existing data from high-redshift galaxies. The total dust mass in the simulated galaxy is somewhat sensitive to parameter choices for the dust model, especially the timescale for grain growth due to accretion in the ISM. Consequently, observable quantity observations that can constrain galaxy dust masses at these epochs are potentially useful for placing constraints on dust physics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Impacts of Biomass Feedstock Pre-Processing on Heat and Mass Transfer During Pyrolysis Using X-Ray Computed Tomography and Multiscale Modeling

Knowledge of the transport properties of biomass particles such as porosity, tortuosity, and permeability is paramount for high-fidelity modeling of biomass pyrolysis due to the heat and mass transfer limitations imposed by particle microstructure. X-ray computed tomography (XCT) is a non-destructive imaging method that enables full 3D reconstructions of the biomass particle microstructure with high resolution, permitting direct calculation of porosity, tortuosity, and permeability from real particle geometries. In this study, XCT imaging revealed the 3D microstructures of particles and chars from pyrolytic conversion of cylindrically cut or milled/pelletized loblolly pine samples. The porosity, tortuosity, and permeability were calculated directly from the XCT geometries via open-source microstructural analysis tool MATBOX+TauFactor (https://github.com/NREL/MATBOX_Microstructure_analysis_toolbox) and computational fluid dynamics (CFD) simulations using our solver, Mesoflow (https://github.com/NREL/mesoflow). These properties were used in a reactor scale model developed in COMSOL of the single particle reactor at NREL to investigate the impact of feedstock pre-processing on biomass conversion during pyrolysis with rigorous experimental validation.

biomass↗
DOE OSTI2020

Plastic scintillation detectors for time-of-flight mass measurements

Fast timing detectors are an essential element in the experimental setup for time-of-flight (ToF) mass measurements of unstable nuclei. We have upgraded the scintillator detectors used in experiments at the National Superconducting Cyclotron Laboratory (NSCL) by increasing the number of photomultiplier tubes that read out their light signals to four per detector, and characterized them in a test experiment with 48 Ca beam at the NSCL. The new detectors achieved a time resolution (σ) of 7.5 ps. We systematically investigated different factors that affect their timing performance. In addition, we evaluated the ability of positioning the hitting points on the scintillator using the timing information and obtained a resolution (σ) below 1 mm for well-defined beam spots.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Dynamical Packing in the Habitable Zone: The Case of Beta CVn

Uncovering the occurrence rate of terrestrial planets within the habitable zone (HZ) of their host stars has been a particular focus of exoplanetary science in recent years. The statistics of these occurrence rates have largely been derived from transiting planet discoveries, and have uncovered numerous HZ planets in compact systems around M-dwarf host stars. Here we explore the width of the HZ as a function of spectral type, and the dynamical constraints on the number of stable orbits within the HZ for a given star. We show that, although the Hill radius for a given planetary mass increases with larger semimajor axis, the width of the HZ for earlier-type stars allows for more terrestrial planets in the HZ than late-type stars. In general, dynamical constraints allow ∼6 HZ Earth-mass planets for stellar masses ≳0.7M {sub ⊙}, depending on the presence of farther out giant planets. As an example, we consider the case of Beta CVn, a nearby bright solar-type star. We present 20 yr of radial velocities (RV) from the Keck/High Resolution Echelle Spectrometer (HIRES) and Automated Planet Finder (APF) instruments and conduct an injection-recovery analysis of planetary signatures in the data. Our analysis of these RV data rule out planets more massive than Saturn within 10 au of the star. These system properties are used to calculate the potential dynamical packing of terrestrial planets in the HZ and show that such nearby stellar targets could be particularly lucrative for HZ planet detection by direct imaging exoplanet missions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

A fusion of the Bacteroides fragilis ferrous iron import proteins reveals a role for FeoA in stabilizing GTP-bound FeoB

Iron is an essential element for nearly all organisms, and under anoxic and/or reducing conditions, Fe 2+ is the dominant form of iron available to bacteria. The ferrous iron transport (Feo) system is the primary prokaryotic Fe 2+ import machinery, and two constituent proteins (FeoA and FeoB) are conserved across most bacterial species. However, how FeoA and FeoB function relative to one another remains enigmatic. In this work, we explored the distribution of feoAB operons encoding a fusion of FeoA tethered to the N-terminal, G-protein domain of FeoB via a connecting linker region. We hypothesized that this fusion poises FeoA to interact with FeoB to affect function. To test this hypothesis, we characterized the soluble NFeoAB fusion protein from Bacteroides fragilis, a commensal organism implicated in drug-resistant infections. Using X-ray crystallography, we determined the 1.50-Å resolution structure of BfFeoA, which adopts an SH3-like fold implicated in protein–protein interactions. Using a combination of structural modeling, small-angle X-ray scattering, and hydrogen–deuterium exchange mass spectrometry, we show that FeoA and NFeoB interact in a nucleotide-dependent manner, and we mapped the protein–protein interaction interface. Finally, using guanosine triphosphate (GTP) hydrolysis assays, we demonstrate that BfNFeoAB exhibits one of the slowest known rates of Feo-mediated GTP hydrolysis that is not potassium-stimulated. Importantly, truncation of FeoA from this fusion demonstrates that FeoA–NFeoB interactions function to stabilize the GTP-bound form of FeoB. Taken together, our work reveals a role for FeoA function in the fused FeoAB system and suggests a function for FeoA among prokaryotes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Periodic Eruptive Variability of the Isolated Pre-main-sequence Star V347 Aurigae

V347 Aurigae is associated with the small dark cloud L1438 and appears to be an isolated pre-main-sequence star located at distance d ≈ 200 pc. Multi-epoch, archival photometry reveals periodic brightness variations with amplitude V ≈ 2.0 mag occurring on timescales of ~160 days that have persisted for decades. Regular-cadence, optical imaging of the source with the Zwicky Transient Facility shows that a small reflection nebula illuminated by V347 Aur also fluctuates in brightness, at times fading completely. Multi-epoch, Keck/HIRES data suggests the presence of two distinct spectral components: a prominent emission-line-dominated spectrum with a heavily veiled continuum correlated with the bright photometric state, and an M-type absorption line spectrum associated with quiescence. All spectra exhibit strong Balmer and He i line emission, consistent with accretion, as well as high velocity emission arising from the forbidden transitions of [O i], [N ii], and [S ii] that are generally associated with collimated jets and disk winds. There is no evidence in existing high-dispersion spectroscopy or high-resolution imaging for binarity of V347 Aur. The repeating outburst events are possibly linked to accretion instabilities induced by an undetected companion or a structure within the circumstellar disk that periodically increases the mass accretion rate. V347 Aur is perhaps analogous to an EXor-type variable, though more regularly recurring.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Experimental and Computational Evaluation of Lipidomic In-Source Fragmentation as a Result of Postionization with Matrix-Assisted Laser Desorption/Ionization

Matrix-assisted laser desorption/ionization mass spectrometry imaging (MALDI-MSI) can provide spatially resolved molecular information about a sample. Recently, a postionization approach (MALDI-2) has been commercially integrated with MALDI-MSI, allowing for bettered sensitivity and consequent improved spatial resolution. While advantages of MALDI-2 have previously been established, we demonstrate here statistically increased in-source fragmentation (ISF) results from postionization with a commercial instrument. Via lipid standard analyses, known MALDI ISF pathways (e.g., loss of trimethylamine) were statistically increased in MALDI-2 compared to MALDI-1 (65–172% increase in fragmentation). Gas phase molecular modeling with density functional theory estimated that the most-weighted virtual orbitals to excite within lipids involve ester and phosphate bonds. Protonated lipid excitation energies are furthermore red-shifted compared to those of other adduct types [e.g., 254 nm for protonated PC(16:0/18:1)] and approach the MALDI-2 laser energy (266 nm). Analysis of rat brain homogenate detected statistically more positive-ion mode peaks with MALDI-2 (1090) than that with MALDI-1 (719), where Kernel density estimations showed that the majority of this enhancement occurs with low m/z ions (i.e., m/z 75–500). Taken together with the lipid standard data, these observations may indicate ISF due to postionization. Finally, while artifact contributions from matrix blanks were also noted, both experimental and computational data sets suggest that the overall extent of ISF is statistically increased in MALDI-2 compared to MALDI-1.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗