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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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NASA NTRS1994

Comparison of NOAA/NMC stratospheric wind analyses with UARS high resolution Doppler Imager wind measurements

The NOAA National Weather Service currently derives global stratospheric wind analyses via several procedures. The first is the operational data assimilation system that extends from the surface up to about 50 mb and is in process of being tested to about 10 mb. In addition, a balanced wind is determined from the available Climate Analysis Center stratospheric height analyses that encompass the 70-0.4 mb region. The High Resolution Doppler Imager (HRDI) recently launched as a member of the Upper Atmosphere Research Satellite (UARS) is the first satellite instrument designed to measure winds in this stratospheric region and, thus, provide a basic evaluation of the NMC derived products. The HRDI accomplishes this by utilizing a triple-etalon Fabry-Perot interferometer that allows one to measure the Doppler shift of O2 absorption and emission features of the atmosphere, from which the wind field can be determined.

Miller, A. J.↗
DOE OSTI2021

A Near-infrared Chemical Inventory of the Atmosphere of 55 Cancri e

We present high-resolution near-infrared spectra taken during eight transits of 55 Cancri e, a nearby low-density super-Earth with a short orbital period (<18 hr). While this exoplanet’s bulk density indicates a possible atmosphere, one has not been detected definitively. Our analysis relies on the Doppler cross-correlation technique, which takes advantage of the high spectral resolution and broad wavelength coverage of our data, to search for the thousands of absorption features from hydrogen-, carbon-, and nitrogen-rich molecular species in the planetary atmosphere. Although we are unable to detect an atmosphere around 55 Cancri e, we do place strong constraints on the levels of HCN, NH{sub 3}, and C{sub 2}H{sub 2} that may be present. In particular, at a mean molecular weight of 5 amu, we can rule out the presence of HCN in the atmosphere down to a volume mixing ratio (VMR) of 0.02%, NH{sub 3} down to a VMR of 0.08%, and C{sub 2}H{sub 2} down to a VMR of 1.0%. If the mean molecular weight is relaxed to 2 amu, we can rule out the presence of HCN, NH{sub 3}, and C{sub 2}H{sub 2} down to VMRs of 0.001%, 0.0025%, and 0.08%, respectively. Our results reduce the parameter space of possible atmospheres consistent with the analysis of Hubble Space Telescope/WFC3 observations by Tsiaras et al. and indicate that if 55 Cancri e harbors an atmosphere, it must have a high mean molecular weight or clouds.

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

The Role of the Toroidal Vortex in Cumulus Clouds' Entrainment and Mixing

Abstract Shallow convective clouds play a crucial role in Earth's energy budget, as they modulate the radiative transfer in the atmosphere and participate in the vertical transport of aerosols, energy, and humidity. The parameterizations representing these complex, vital players in weather and climate models are mostly based on a description of steady‐state plumes and are a source of major uncertainty. Recently, several studies have shown that buoyant thermals are inherent in atmospheric convection and contain a toroidal (ring) vortex. This work studies those vortices in growing shallow cumulus (Cu) clouds using high‐resolution (10 m) Large Eddy Simulations that resolve these vortices in much detail. Recent analysis of such data showed that small‐scale turbulent diffusion is unable to explain the large diluted portion of the cloud. Here we advocate for the important role of the Cu toroidal vortex (TV) in cloud dilution and present the complex dynamics and structure of a Cu TV. Nevertheless, since the vortex dominates the cloud's dilution, simplicity emerges when considering the cloud's lateral mass flux profile. The cloud mixing is quantified using direct flux calculations and Eulerian tracers. In addition, Lagrangian tracers are used to identify the origin of the entrained air and its thermodynamic properties. It shows that most of the air entrained by the vortex is not recycled by the vortex, yet is significantly more humid than the environment. We suggest that the development of new models describing thermals, together with their toroidal vortices, might improve cloud parameterizations in weather and climate models.

Meteorology & Atmospheric Sciences↗
DOE OSTI2023

Younger facial looks are associate with a lower likelihood of several age-related morbidities in the middle-aged to elderly

Abstract Background Looking older for one’s chronological age is associated with a higher mortality rate. Yet it remains unclear how perceived facial age relates to morbidity and the degree to which facial ageing reflects systemic ageing of the human body. Objectives To investigate the association between ΔPA and age-related morbidities of different organ systems, where ΔPA represents the difference between perceived age (PA) and chronological age. Methods We performed a cross-sectional analysis on data from the Rotterdam Study, a population-based cohort study in the Netherlands. High-resolution facial photographs of 2679 men and women aged 51.5–87.8 years of European descent were used to assess PA. PA was estimated and scored in 5-year categories using these photographs by a panel of men and women who were blinded for chronological age and medical history. A linear mixed model was used to generate the mean PAs. The difference between the mean PA and chronological age was calculated (ΔPA), where a higher (positive) ΔPA means that the person looks younger for their age and a lower (negative) ΔPA that the person looks older. ΔPA was tested as a continuous variable for association with ageing-related morbidities including cardiovascular, pulmonary, ophthalmological, neurocognitive, renal, skeletal and auditory morbidities in separate regression analyses, adjusted for age and sex (model 1) and additionally for body mass index, smoking and sun exposure (model 2). Results We observed 5-year higher ΔPA (i.e. looking younger by 5 years for one’s age) to be associated with less osteoporosis [odds ratio (OR) 0.76, 95% confidence interval (CI) 0.62–0.93], less chronic obstructive pulmonary disease (OR 0.85, 95% CI 0.77–0.95), less age-related hearing loss (model 2; B = −0.76, 95% CI −1.35 to −0.17) and fewer cataracts (OR 0.84, 95% CI 0.73–0.97), but with better global cognitive functioning (g-factor; model 2; B = 0.07, 95% CI 0.04–0.10). Conclusions PA is associated with multiple morbidities and better cognitive function, suggesting that systemic ageing and cognitive ageing are, to an extent, externally visible in the human face.

Mekić, Selma↗
DOE OSTI2024

Urban Land Surface Temperature Downscaling in Chicago: Addressing Ethnic Inequality and Gentrification

In this study, we developed a XGBoost-based algorithm to downscale 2 km-resolution land surface temperature (LST) data from the GOES satellite to a finer 70 m resolution, using ancillary variables including NDVI, NDBI, and DEM. This method demonstrated a superior performance over the conventional TsHARP technique, achieving a reduced RMSE of 1.90 °C, compared to 2.51 °C with TsHARP. Our approach utilizes the geostationary GOES satellite data alongside high-resolution ECOSTRESS data, enabling hourly LST downscaling to 70 m—a significant advancement over previous methodologies that typically measure LST only once daily. Applying these high-resolution LST data, we examined the hottest days in Chicago and their correlation with ethnic inequality. Our analysis indicated that Hispanic/Latino communities endure the highest LSTs, with a maximum LST that is 1.5 °C higher in blocks predominantly inhabited by Hispanic/Latino residents compared to those predominantly occupied by White residents. This study highlights the intersection of urban development, ethnic inequality, and environmental inequities, emphasizing the need for targeted urban planning to mitigate these disparities. The enhanced spatial and temporal resolution of our LST data provides deeper insights into diurnal temperature variations, crucial for understanding and addressing the urban heat distribution and its impact on vulnerable communities.

Lee, Jangho (ORCID:0000000289421092)↗
NASA NTRS1993

Deucalionis Regio, Mars: Evidence for a unique mineralogic endmember and a crusted surface

A small equatorial region south of Sinus Meridiani, Deucalionis Regio, has been found spectrally distinct from other regions as seen in a high spectral resolution telescopic image of the meridian hemisphere of Mars. Analysis of Viking IRTM and other related data suggest that Deucalionis Regio has a crusted surface. The crust-bonding minerals may contribute to the spectral uniqueness of this region. Two independent analyses of spectral images, linear spectral mixing and supervised classification based on the spectral shapes, showed that in addition to the well-known spectral endmember regions in this image (western Arabia, south Acidalia, and Sinus Meridiani), Deucalionis Regio has spectral properties that are unique enough to make it a principle endmember unit. In those earlier works, Deucalionis Regio was referred to as 'Meridiani Border.' Analysis of thermal inertia, rock abundance, and albedo information derived from Viking images and Infrared Thermal Mapper (IRTM) data obtained 1977-80 also indicate that Deucalionis Regio has a surface of distinctly different physical properties when compared to Arabia, Sinus Meridiani, and Acidalia. Deucalionis Regio has a thermal inertia equivalent to the Martian average, a low rock abundance (less than 5 percent), and an intermediate albedo and color. Considerable effort by previous investigators has revealed a consistent model for the surface (upper few cm) properties of the endmember reigons Arabia, Sinus Meridiani, and Acidalia. Compared with these regions, we consider that Deucalionis Regio is not a region of either (1) unconsolidated, fine bright dust like Arabia, (2) considerable windblown unconsolidated sand like Sinus Meridiani, or (3) a rocky-and-sandy surface like Acidalia. Thus, we are forced to consider that either the surface of Deucalionis Regio is made of unconsolidated fine to medium sand (about 250 microns) of an unusual and previously unreported color and albedo, or that the surface is crusted, fine-grained weathered soil, and the thermal inertia is an indicator of the degree to which the surface sediments have become indurated. We favor the latter.

Merenyi, E.↗
NASA NTRS1996

On the Dynamics of Small-Scale Solar Magnetic Elements

We report on the dynamics of the small-scale solar magnetic field, based on analysis of very high resolution images of the solar photosphere obtained at the Swedish Vacuum Solar Telescope. The data sets are movies from 1 to 4 hr in length, taken in several wavelength bands with a typical time between frames of 20 s. The primary method of tracking small-scale magnetic elements is with very high contrast images of photospheric bright points, taken through a 12 A bandpass filter centered at 4305 A in the Fraunhofer 'G band.' Previous studies have established that such bright points are unambiguously associated with sites of small-scale magnetic flux in the photosphere, although the details of the mechanism responsible for the brightening of the flux elements remain uncertain. The G band bright points move in the intergranular lanes at speeds from 0.5 to 5 km/s. The motions appear to be constrained to the intergranular lanes and are primarily driven by the evolution of the local granular convection flow field. Continual fragmentation and merging of flux is the fundamental evolutionary mode of small-scale magnetic structures in the solar photosphere. Rotation and folding of chains or groups of bright points are also observed. The timescale for magnetic flux evolution in active region plage is on the order of the correlation time of granulation (typically 6-8 minutes), but significant morphological changes can occur on timescales as short as 100 S. Smaller fragments are occasionally seen to fade beyond observable contrast. The concept of a stable, isolated subarcsecond magnetic 'flux tube' in the solar photosphere is inconsistent with the observations presented here.

Berger, T. E.↗
NASA NTRS2009

Processing Ocean Images to Detect Large Drift Nets

A computer program processes the digitized outputs of a set of downward-looking video cameras aboard an aircraft flying over the ocean. The purpose served by this software is to facilitate the detection of large drift nets that have been lost, abandoned, or jettisoned. The development of this software and of the associated imaging hardware is part of a larger effort to develop means of detecting and removing large drift nets before they cause further environmental damage to the ocean and to shores on which they sometimes impinge. The software is capable of near-realtime processing of as many as three video feeds at a rate of 30 frames per second. After a user sets the parameters of an adjustable algorithm, the software analyzes each video stream, detects any anomaly, issues a command to point a high-resolution camera toward the location of the anomaly, and, once the camera has been so aimed, issues a command to trigger the camera shutter. The resulting high-resolution image is digitized, and the resulting data are automatically uploaded to the operator s computer for analysis.

Veenstra, Tim↗
NASA NTRS1986

Studies of radiative transfer in planetary atmospheres

Schloerb and Claussen continued their analysis of the very high quality data set obtained on the 18 centimeter OH line from the Comet P/Halley with the NRAO 43 meter antenna. The high spectral resolution (0.22 km/sec) and high signal-to-noise of the OH spectra make them ideal for the study of kinematics in the coma. Synthetic profiles were initiated for comparison with the data. A vectorial model was developed using the Monte Carlo techniques originated by Combi and Delsemme. Analysis of the millimeter wavelength observations of HCN emission from P/Halley obtained throughout much of the recent apparition were continued using the University of Massachusetts 14 millimeter-wavelength (FCRAO) antenna. A detailed analysis of the HCN lineshpaes was performed over the last six months. The excitation of HCN in the coma was studied to obtain a detailed match to the observed spectra. The passive millimeter wave radiometer was used to probe the physical and chemical nature of comets from spacecraft. Work was continued on an improved theory of radiative transfer for rough and porous surfaces, such as the regoliths of satellites, asteroids, and comets.

Irvine, W. M.↗
NASA NTRS1990

Analysis of AVHRR, CZCS and historical in situ data off the Oregon Coast

The original scientific objectives of this grant were to: (1) characterize the seasonal cycles and interannual variability for phytoplankton concentrations and sea surface temperature (SST) in the California Current using satellite data; and (2) to explore the spatial and temporal relationship between these variables and surface wind forcing. An additional methodological objective was to develop statistical methods for forming mean fields, which minimize the effects of random data gaps and errors in the irregularly sampled CZCS (Coastal Zone Color Scanner) and AVHRR (Advanced Very High Resolution Radiometer) satellite data. A final task was to evaluate the level of uncertainty in the wind fields used for the statistical analysis. Funding in the first year included part of the cost of an image processing system to enable this and other projects to process and analyze satellite data. This report consists of summaries of the major projects carried out with all or partial support from this grant. The appendices include a list of papers and professional presentations supported by the grant, as well as reprints of the major papers and reports.

Strub, P. Ted↗
NASA NTRS2008

Physical and Radiative Characteristic and Long-term Variability of the Okhotsk Sea Ice Cover

Much of what we know about the large scale characteristics of the Okhotsk Sea ice cover has been provided by ice concentration maps derived from passive microwave data. To understand what satellite data represent in a highly divergent and rapidly changing environment like the Okhotsk Sea, we take advantage of concurrent satellite, aircraft, and ship data acquired on 7 February and characterized the sea ice cover at different scales from meters to hundreds of kilometers. Through comparative analysis of surface features using co-registered data from visible, infrared and microwave channels we evaluated the general radiative and physical characteristics of the ice cover as well as quantify the distribution of different ice types in the region. Ice concentration maps from AMSR-E using the standard sets of channels, and also only the 89 GHz channel for optimal resolution, are compared with aircraft and high resolution visible data and while the standard set provides consistent results, the 89 GHz provides the means to observe mesoscale patterns and some unique features of the ice cover. Analysis of MODIS data reveals that thick ice types represents about 37% of the ice cover indicating that young and new ice types represent a large fraction of the ice cover that averages about 90% ice concentration according to passive microwave data. These results are used to interpret historical data that indicate that the Okhotsk Sea ice extent and area are declining at a rapid rate of about -9% and -12 % per decade, respectively.

Nishio, Fumihiko↗
NASA NTRS2007

Physical and Radiative Characteristics and Long Term Variability of the Okhotsk Sea Ice Cover

Much of what we know about the large scale characteristics of the Okhotsk Sea ice cover comes from ice concentration maps derived from passive microwave data. To understand what these satellite data represents in a highly divergent and rapidly changing environment like the Okhotsk Sea, we analyzed concurrent satellite, aircraft, and ship data and characterized the sea ice cover at different scales from meters to tens of kilometers. Through comparative analysis of surface features using co-registered data from visible, infrared and microwave channels we evaluated how the general radiative and physical characteristics of the ice cover changes as well as quantify the distribution of different ice types in the region. Ice concentration maps from AMSR-E using the standard sets of channels, and also only the 89 GHz channel for optimal resolution, are compared with aircraft and high resolution visible data and while the standard set provides consistent results, the 89 GHz provides the means to observe mesoscale patterns and some unique features of the ice cover. Analysis of MODIS data reveals that thick ice types represents about 37% of the ice cover indicating that young and new ice represent a large fraction of the lice cover that averages about 90% ice concentration, according to passive microwave data. A rapid decline of -9% and -12 % per decade is observed suggesting warming signals but further studies are required because of aforementioned characteristics and because the length of the ice season is decreasing by only 2 to 4 days per decade.

Nishio, Fumihiko↗
DOE OSTI2024

A prototype scintillator real‐time beam monitor for ultra‐high dose rate radiotherapy

Background: FLASH Radiotherapy (RT) is an emergent cancer RT modality where an entire therapeutic dose is delivered at more than 1000 times higher dose rate than conventional RT. For clinical trials to be conducted safely, a precise and fast beam monitor that can generate out-of-tolerance beam interrupts is required. This paper describes the overall concept and provides results from a prototype ultra-fast, scintillator-based beam monitor for both proton and electron beam FLASH applications. Purpose: A FLASH Beam Scintillator Monitor (FBSM) is being developed that employs a novel proprietary scintillator material. The FBSM has capabilities that conventional RT detector technologies are unable to simultaneously provide: (1) large area coverage; (2) a low mass profile; (3) a linear response over a broad dynamic range; (4) radiation hardness; (5) real-time analysis to provide an IEC-compliant fast beam-interrupt signal based on true two-dimensional beam imaging, radiation dosimetry and excellent spatial resolution. Methods: The FBSM uses a proprietary low mass, less than 0.5 mm water equivalent, non-hygroscopic, radiation tolerant scintillator material (designated HM: hybrid material) that is viewed by high frame rate CMOS cameras. Folded optics using mirrors enable a thin monitor profile of ∼10 cm. A field programmable gate array (FPGA) data acquisition system generates real-time analysis on a time scale appropriate to the FLASH RT beam modality: 100–1000 Hz for pulsed electrons and 10–20 kHz for quasi-continuous scanning proton pencil beams. An ion beam monitor served as the initial development platform for this work and was tested in low energy heavy-ion beams ( 86 Kr +26 and protons). A prototype FBSM was fabricated and then tested in various radiation beams that included FLASH level dose per pulse electron beams, and a hospital RT clinic with electron beams. Results: Results presented in this report include image quality, response linearity, radiation hardness, spatial resolution, and real-time data processing. Furthermore, the HM scintillator was found to be highly radiation damage resistant. It exhibited a small 0.025%/kGy signal decrease from a 216 kGy cumulative dose resulting from continuous exposure for 15 min at a FLASH compatible dose rate of 237 Gy/s. Measurements of the signal amplitude versus beam fluence demonstrate linear response of the FBSM at FLASH compatible dose rates of >40 Gy/s. Comparison with commercial Gafchromic film indicates that the FBSM produces a high resolution 2D beam image and can reproduce a nearly identical beam profile, including primary beam tails. The spatial resolution was measured at 35–40 µm. Tests of the firmware beta version show successful operation at 20 000 Hz frame rate or 50 µs/frame, where the real-time analysis of the beam parameters is achieved in less than 1 µs. Conclusions: The FBSM is designed to provide real-time beam profile monitoring over a large active area without significantly degrading the beam quality. A prototype device has been staged in particle beams at currents of single particles up to FLASH level dose rates, using both continuous ion beams and pulsed electron beams. Using a novel scintillator, beam profiling has been demonstrated for currents extending from single particles to 10 nA currents. Radiation damage is minimal and even under FLASH conditions would require ≥50 kGy of accumulated exposure in a single spot to result in a 1% decrease in signal output. Beam imaging is comparable to radiochromic films, and provides immediate images without hours of processing. Real-time data processing, taking less than 50 µs (combined data transfer and analysis times), has been implemented in firmware for 20 kHz frame rates for continuous proton beams.

2D beam imaging↗
NASA NTRS2014

Stellar Laboratories II. New Zn Iv and Zn v Oscillator Strengths and Their Validation in the Hot White Dwarfs G191-B2B and RE0503-289

Context. For the spectral analysis of high-resolution and high-signal-to-noise (SN) spectra of hot stars, state-of-the-art non-local thermodynamic equilibrium (NLTE) model atmospheres are mandatory. These are strongly dependent on the reliability of the atomic data that is used for their calculation. In a recent analysis of the ultraviolet (UV) spectrum of the DA-type white dwarf G191B2B,21 Zn iv lines were newly identified. Because of the lack of Zn iv data, transition probabilities of the isoelectronic Ge vi were adapted for a first, coarse determination of the photospheric Zn abundance.Aims. Reliable Zn iv and Zn v oscillator strengths are used to improve the Zn abundance determination and to identify more Zn lines in the spectra of G191B2B and the DO-type white dwarf RE 0503289. Methods. We performed new calculations of Zn iv and Zn v oscillator strengths to consider their radiative and collisional bound-bound transitions in detail in our NLTE stellar-atmosphere models for the analysis of the Zn iv v spectrum exhibited in high-resolution and high-SN UV observations of G191B2B and RE 0503289. Results. In the UV spectrum of G191B2B, we identify 31 Zn iv and 16 Zn v lines. Most of these are identified for the first time in any star. We can reproduce well almost all of them at log Zn 5.52 0.2 (mass fraction, about 1.7 times solar). In particular, the Zn iv Zn v ionization equilibrium, which is a very sensitive Teff indicator, is well reproduced with the previously determined Teff 60 000 2000 K and log g 7.60 0.05. In the spectrum of RE 0503289, we identified 128 Zn v lines for the first time and determined log Zn 3.57 0.2 (155 times solar). Conclusions. Reliable measurements and calculations of atomic data are a pre-requisite for stellar-atmosphere modeling. Observed Zn iv and Zn v line profiles in two white dwarf (G191B2B and RE 0503289) ultraviolet spectra were well reproduced with our newly calculated oscillator strengths. This allowed us to determine the photospheric Zn abundance of these two stars precisely.

strengths↗
DOE OSTI2025

Design and Construction of a High-Resolution Hodoscope for the GlueX Experiment with High-Statistics Analysis of the p0, ¿, and ¿1 Photoproduction Cross Sections from the RadPhi Experiment

Differential cross sections for forward-angle photoproduction of p0, ¿, and ¿ 1 pseudoscalar mesons were measured using data from the RadPhi experiment conducted in Hall B at Jef ferson Lab. RadPhi utilized a tagged bremsstrahlung photon beam incident on a stationary 9Be target, with a detector system configured to trigger on a recoil proton in coincidence with multiple neutral showers in the calorimeter. Events were reconstructed and subjected to kinematic constraints, with background suppressed via sideband subtraction guided by Monte Carlo modeling of background contributions. Cross sections were extracted over the photon energy range 4.4– 5.4 GeV and binned in invariant momentum transfer t, providing measurements from one of the first high-statistics experiments of forward ¿ and ¿1 pro duction from a nuclear target at these energies. Acceptance corrections were applied using a detailed GEANT-based simulation of the detector geometry and response. The resulting cross sections are consistent with 2020 CLAS results, when scaled by the number of protons in beryllium, and show broad agreement with other data and theoretical models. In parallel, a high-resolution photon tagger detector, the Tagger Microscope (TAGM), was designed, constructed, and commissioned for the GlueX experiment in Hall D at Jefferson Lab. The TAGM was developed to provide high-rate tagging capability in the coherent bremsstrahlung peak by detecting post-bremsstrahlung electrons across a one GeV range along the focal plane of the tagging spectrometer. The detector consists of a 5ˆ102 array of 2ˆ2 mm2 square BCF-20 plastic scintillating fibers thermally fused to BCF-98 light guide fibers optically coupled to silicon photomultipliers. These fibers are mounted in a precision machined framework enabling fine positional adjustments to maintain precise alignment with post-bremsstrahlung electron trajectories, while ensuring mechanical rigidity, thermal stability, optical isolation, minimal inactive area, and radiation shielding for electronics. The construction effort involved extensive testing of fiber quality, light transmission, thermal fusing, radiation hardness, and defect analysis using SEM and EDX techniques. Following its installation and commissioning, the TAGM became a critical component of the GlueX beamline, enabling high-rate tagging essential for studies of hybrid mesons and gluonic ex citations.

McIntyre, James [Univ. of Connecticut, Storrs, CT ↗
NASA NTRS1986

Solar microwave millisecond spike at 2.84 GHz

Using the high time resolution of 1 ms, the data of solar microwave millisecond spike (MMS) event was recorded more than two hundred times at the frequency of 2.84 GHz at Beijing (Peking) Observatory since May 1981. A preliminary analysis was made. It can be seen from the data that the MMS-events have a variety of the fast activities such as the dispersed and isolated spikes, the clusters of the crowded spikes, the weak spikes superimposed on the noise background, and the phenomena of absorption. The marked differences from that observed with lower time resolution are presented. Using the data, a valuable statistical analysis was made. There are close correlations between MMS-events and hard X-ray bursts, and fast drifting bursts. The MMS events are highly dependent on the type of active regions and the magnetic field configuration. It seems to be crucial to find out the accurate positions on the active region where the MMS-events happen and to make co-operative observations at different bands during the special period when specific active regions appear on the solar disk.

Fu, Qi-Jun↗
DOE OSTI2022

Dynamics retrieval from stochastically weighted incomplete data by low-pass spectral analysis

Time-resolved serial femtosecond crystallography (TR-SFX) provides access to protein dynamics on sub-picosecond timescales, and with atomic resolution. Due to the nature of the experiment, these datasets are often highly incomplete and the measured diffracted intensities are affected by partiality. To tackle these issues, one established procedure is that of splitting the data into time bins, and averaging the multiple measurements of equivalent reflections within each bin. This binning and averaging often involve a loss of information. Here, we propose an alternative approach, which we call low-pass spectral analysis (LPSA). In this method, the data are projected onto the subspace defined by a set of trigonometric functions, with frequencies up to a certain cutoff. This approach attenuates undesirable high-frequency features and facilitates retrieving the underlying dynamics. A time-lagged embedding step can be included prior to subspace projection to improve the stability of the results with respect to the parameters involved. Subsequent modal decomposition allows to produce a low-rank description of the system's evolution. Using a synthetic time-evolving model with incomplete and partial observations, we analyze the LPSA results in terms of quality of the retrieved signal, as a function of the parameters involved. We compare the performance of LPSA to that of a range of other sophisticated data analysis techniques. We show that LPSA allows to achieve excellent dynamics reconstruction at modest computational cost. Finally, we demonstrate the superiority of dynamics retrieval by LPSA compared to time binning and merging, which is, to date, the most commonly used method to extract dynamical information from TR-SFX data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗