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NASA NTRS2005

Principal Component-Based Radiative Transfer Model (PCRTM) for Hyperspectral Sensors: Theoretical Concept - Part I

Modern infrared satellite sensors such as Atmospheric Infrared Sounder (AIRS), Cosmic Ray Isotope Spectrometer (CrIS), Thermal Emission Spectrometer (TES), Geosynchronous Imaging Fourier Transform Spectrometer (GIFTS) and Infrared Atmospheric Sounding Interferometer (IASI) are capable of providing high spatial and spectral resolution infrared spectra. To fully exploit the vast amount of spectral information from these instruments, super fast radiative transfer models are needed. This paper presents a novel radiative transfer model based on principal component analysis. Instead of predicting channel radiance or transmittance spectra directly, the Principal Component-based Radiative Transfer Model (PCRTM) predicts the Principal Component (PC) scores of these quantities. This prediction ability leads to significant savings in computational time. The parameterization of the PCRTM model is derived from properties of PC scores and instrument line shape functions. The PCRTM is very accurate and flexible. Due to its high speed and compressed spectral information format, it has great potential for super fast one-dimensional physical retrievals and for Numerical Weather Prediction (NWP) large volume radiance data assimilation applications. The model has been successfully developed for the National Polar-orbiting Operational Environmental Satellite System Airborne Sounder Testbed - Interferometer (NAST-I) and AIRS instruments. The PCRTM model performs monochromatic radiative transfer calculations and is able to include multiple scattering calculations to account for clouds and aerosols.

Liu, Xu↗

DOE OSTI2025

Utah FORGE: Triaxial Direct Shear Results - February 2025

This dataset contains results from nine triaxial direct shear tests conducted by Los Alamos National Laboratory on samples from FORGE Well 16A(78)-32. The primary objectives of this work were to determine the shear strength in both intact and residual states, evaluate dilation against displacement, assess permeability in relation to displacement, time, and normal stress, understand the relationship between aperture and normal stress, and monitor the effluent chemistry as a function of time. The data includes time-series measurements of stress, displacement, permeability, and effluent chemistry, with and without experimental dilution corrections. Additional materials include profilometry data, photographic documentation of the experimental setups and apparatus, and test notes. The dataset is organized into folders corresponding to each test, containing hydromechanical data, effluent chemistry measurements, and images. The hydromechanical data consists of detailed time-series records capturing parameters such as shear force, confining pressure, permeability, and temperature. Effluent chemistry data tracks fluid composition changes over time. Also included are conference papers, presentation slides, and a summary document outlining the experiments.

15 GEOTHERMAL ENERGY↗

NASA NTRS1999

An Overview of Future NASA Missions, Concepts, and Technologies Related to Imaging of the World's Land Areas

In the near term NASA is entering into the peak activity period of the Earth Observing System (EOS). The EOS AM-1 /"Terra" spacecraft is nearing launch and operation to be followed soon by the New Millennium Program (NMP) Earth Observing (EO-1) mission. Other missions related to land imaging and studies include EOS PM-1 mission, the Earth System Sciences Program (ESSP) Vegetation Canopy Lidar (VCL) mission, the EOS/IceSat mission. These missions involve clear advances in technologies and observational capability including improvements in multispectral imaging and other observing strategies, for example, "formation flying". Plans are underway to define the next era of EOS missions, commonly called "EOS Follow-on" or EOS II. The programmatic planning includes concepts that represent advances over the present Landsat-7 mission that concomitantly recognize the advances being made in land imaging within the private sector. The National Polar Orbiting Environmental Satellite Series (NPOESS) Preparatory Project (NPP) is an effort that will help to transition EOS medium resolution (herein meaning spatial resolutions near 500 meters), multispectral measurement capabilities such as represented by the EOS Moderate Resolution Imaging Spectroradiometer (MODIS) into the NPOESS operational series of satellites. Developments in Synthetic Aperture Radar (SAR) and passive microwave land observing capabilities are also proceeding. Beyond these efforts the Earth Science Enterprise Technology Strategy is embarking efforts to advance technologies in several basic areas: instruments, flight systems and operational capability, and information systems. In the case of instruments architectures will be examined that offer significant reductions in mass, volume, power and observational flexibility. For flight systems and operational capability, formation flying including calibration and data fusion, systems operation autonomy, and mechanical and electronic innovations that can reduce spacecraft and subsystem resource requirements. The efforts in information systems will include better approaches for linking multiple data sets, extracting and visualizing information, and improvements in collecting, compressing, transmitting, processing, distributing and archiving data from multiple platforms. Overall concepts such as sensor webs, constellations of observing systems, and rapid and tailored data availability and delivery to multiple users comprise and notions Earth Science Vision for the future.

Salomonson, Vincent V.↗

DOE OSTI2020

Impacts of advanced diesel combustion operation and fuel formulation on soot nanostructure and reactivity

Advanced diesel combustion, accomplished via a single pulse fuel injection and high levels of exhaust gas recirculation (referred to as “PCCI”, partially-premixed charge compression ignition), is shown to be a path to reduce oxides of nitrogen and particulate matter simultaneously. This is well established in the literature. Less established is the extent to which such dilute combustion processes influence soot formation and affect soot that is emitted from diesel engines under such combustion modes. This work focuses on characterization of the nanostructure and oxidative reactivity of soot generated by a light-duty turbodiesel engine operating under a PCCI combustion mode, a dilute, low-temperature combustion process. Previous work on a type of PCCI combustion, referred to as high-efficiency clean combustion (HECC), showed soot samples having a fullerenic nanostructure, characterized by high levels of tortuosity of the fringe layers as seen in transmission electron micrograph images and as quantified using an image processing algorithm. Thermogravimetric analysis of the HECC mode soot samples showed that they displayed higher rates of oxidation than soot samples from a conventional diesel combustion mode. The present work returns to PCCI combustion, considering the timing of the main fuel injection, and the effects of operating on fuels rich in n-alkanes, particularly a fuel produced from a low temperature Fischer-Tropsch process (LTFT) and a renewable diesel fuel (RD) produced via hydrodeoxygenation of a plant oil. PCCI combustion conditions yield soot that shows higher reactivity compared to soot from the conventional combustion mode regardless of fuel type. LTFT and RD fuels produce soots with lower reactivity compared to ULSD. Soots produced from PCCI combustion have higher surface oxygen concentration and higher proportion of amorphous carbon. In addition, TEM images show that PCCI soots from all three fuels have smaller primary particle and particle aggregate sizes, and smaller graphene layers. These properties explain the higher reactivity of soot from PCCI combustion. The less reactive soots, which are produced from LTFT and RD fuel under conventional combustion, show internal burning during oxidation. However, soots with higher reactivity which are produced from late injection PCCI combustion and ULSD show shrinking core oxidation, most likely because of their overall amorphous structure.

42 ENGINEERING↗

NASA NTRS1988

Sampling the ancient volatile-rich areas of Mars

Viking images clearly show areas with a high density of fluidized craters that also display a significant number of wrinkle ridges. Fluidized crater ejecta morphology may indicate that the target material was rich in volatiles at the time of the impact. Therefore, these areas are of the utmost importance in deciphering both the Martian tectonic evolution and the amount of subsurface water, at times when more favorable conditions for life to evolve did exist on Mars. Although a large number of extensional features are associated with Tharsis and Elysium geologic activity, the planet-wide distribution of ridges suggests that Mars' tectonic history is far more complex than the Tharsis-dominated scenario indicates. Like on the Moon and Mercury, ridges on Mars were formed under compressive stresses, probably as a result of thrust-fault mechanism, although surface expressions and direct causes vary. Martian ridges are most easily seen on smooth plains of volcanic origin, but the majority of the 16,000 mapped and classified compressive features are located in the old terrains, far beyond Tharsis influence.

Chicarro, A. F.↗

NASA NTRS1990

M51: Molecular spiral arms, GMAs and superclouds

Researchers present an aperture synthesis image of M51 in the CO 1 to 0 line at 9 seconds x 7 seconds resolution made with the Owens Valley Millimeter Interferometer. The image is a mosaic of 30 one-arcminute fields. The image shows narrow spiral arms which are coincident with the optical dust lanes and non-thermal radio emission, but are offset from the ridges of H alpha emission. Many dense concentrations of CO emission, termed Giant Molecular Associations (GMAs), are seen both along and between the arms. The typical GMA mass is about 3 times 10(exp 7) solar mass. Most of the on-arm GMAs appear to be gravitationally bound. These GMAs consist of several spectral components (Molecular Superclouds) with typical mass 10(exp 7) solar mass, which also appear to be bound. The observed streaming motions in the GMAs are consistent with density wave theory. The interarm GMAs are not gravitationally bound, and are likely to be due to a secondary compression of the density wave.

Rand, Richard J.↗

NASA NTRS1994

Interactive archives of scientific data

A focus on qualitative methods of presenting data shows that visualization provides a mechanism for browsing independent of the source of data and is an effective alternative to traditional image-based browsing of image data. To be generally applicable, such visualization methods, however, must be based upon an underlying data model with support for a broad class of data types and structures. Interactive, near-real-time browsing for data sets of interesting size today requires a browse server of considerable power. A symmetric multi-processor with very high internal and external bandwidth demonstrates the feasibility of this concept. Although this technology is likely to be available on the desktop within a few years, the increase in the size and complexity of achieved data will continue to exceed the capacity of 'worksation' systems. Hence, a higher class of performance, especially in bandwidth, will generally be required for on-demand browsing. A few experiments with differing digital compression techniques indicates that a MPEG-1 implementation within the context of a high-performance browse server (i.e., parallized) is a practical method of converting a browse product to a form suitable for network or CD-ROM distribution.

Treinish, Lloyd A.↗

NASA NTRS2019

Heating Features of Interesting Supra-Arcade Downflows

Supra-arcade downflows (SADs) have been observed above flare loops during the decay phase of flare. They appear as tadpole-like dark plasma voids traveling towards the Sun. In areas surrounding where they appear, temperatures are often high. We aim to investigate temperature and heating mechanism of SADs. We apply our analysis to the M1.7 flare that occurred on 2012 July 12 and was observed by the Atmospheric Imaging Assembly (AIA) on the Solar Dynamics Observatory. There are many obvious SADs above the arcade during this event in the AIA 131 Å channel. We calculate the differential emission measure and emission measure weighted temperature with AIA data in the region where SADs are concentrated. We find that the temperature in SADs region tends to be lower than the surrounding plasma. We also calculate velocities of SADs using the Fourier Local Correlation Tracking (FLCT, Fisher & Welsch, 2008) method to derive velocities in the supra-arcade region. Using corks to track the calculated velocities, we find our velocity results are consistent with the SAD motions in the AIA 131 Å intensity movie. We use the velocities to derive the adiabatic heating caused by the compression of plasma. Preliminary results indicate that there is adiabatic heating in front of the SADs.

Li, Zhuofei↗

DOE OSTI2026

Dark Energy Survey Year 3 results: Simulation-based 𝑤CDM inference from weak lensing and galaxy clustering maps with deep learning: Analysis design

Data-driven approaches using deep learning are emerging as powerful techniques to extract non-Gaussian information from cosmological large-scale structure. Here, this work presents the first simulation-based inference (SBI) pipeline that combines weak lensing and galaxy clustering maps in a realistic Dark Energy Survey Year 3 (DES Y3) configuration and serves as preparation for a forthcoming analysis of the survey data. We develop a scalable forward model based on the CosmoGridV1 suite of N-body simulations to generate over one million self-consistent mock realizations of DES Y3 at the map level. Leveraging this large dataset, we train deep graph convolutional neural networks on the full survey footprint in spherical geometry to learn low-dimensional features that approximately maximize mutual information with target parameters. These learned compressions enable neural density estimation of the implicit likelihood via normalizing flows in a ten-dimensional parameter space spanning cosmological 𝑤CDM, intrinsic alignment, and linear galaxy bias parameters, while marginalizing over baryonic, photometric redshift, and shear bias nuisances. To ensure robustness, we extensively validate our inference pipeline using synthetic observations derived from both systematic contaminations in our forward model and independent Buzzard galaxy catalogs. Our forecasts yield significant improvements in cosmological parameter constraints, achieving 2−3× higher figures of merit in the 𝛺 𝑚 − 𝑆 8 plane relative to our implementation of baseline two-point statistics and effectively breaking parameter degeneracies through probe combination. These results demonstrate the potential of SBI analyses powered by deep learning for upcoming Stage-IV wide-field imaging surveys.

Thomsen, A. [Zurich, ETH] (ORCID:0000000203099021)↗

DOE OSTI2022

Coexistence of vitreous and crystalline phases of H 2 O at ambient temperature

Formation of vitreous ice during rapid compression of water at room temperature is important for biology and the study of biological systems. Here, we show that Raman spectra of rapidly compressed water at greater than 1 GPa at room temperature exhibits the signature of high-density amorphous ice, whereas the X-ray diffraction (XRD) pattern is dominated by crystalline ice VI. To resolve this apparent contradiction, we used molecular dynamics simulations to calculate full vibrational spectra and diffraction patterns of mixtures of vitreous ice and ice VI, including embedded interfaces between the two phases. We show quantitatively that Raman spectra, which probe the local polarizability with respect to atomic displacements, are dominated by the vitreous phase, whereas a small amount of the crystalline component is readily apparent by XRD. The results of our combined experimental and theoretical studies have implications for detecting vitreous phases of water, survival of biological systems under extreme conditions, and biological imaging. The results provide additional insight into the stable and metastable phases of H 2 O as a function of pressure and temperature, as well as of other materials undergoing pressure-induced amorphization and other metastable transitions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Verification of diesel spray ignition phenomenon in dual-fuel diesel-piloted premixed natural gas engine

Dual-fuel (DF) engines, in which premixed natural gas and air in an open-type combustion chamber is ignited by diesel-fuel pilot sprays, have been more popular for marine use than pre-chamber spark ignition (PCSI) engines because of their superior durability. However, control of ignition and combustion in DF engines is more difficult than in PCSI engines. In this context, here we focus on the ignition stability of n-heptane pilot-fuel jets injected into a compressed premixed charge of natural gas and air at low-load conditions. To aid understanding of the experimental data, chemical-kinetics simulations were carried out in a simplified engine-environment that provided insight into the chemical effects of methane (CH4) on pilot-fuel ignition. The simulations reveal that CH4 has an effect on both stages of n-heptane autoignition: the small, first-stage, cool-flame-type, low-temperature ignition (LTI) and the larger, second-stage, high-temperature ignition (HTI). As the ratio of pilot-fuel to CH4 entrained into the spray decreases, the initial oxidization of CH4 consumes the OH radicals produced by pilot-fuel decomposition during LTI, thereby inhibiting its progression to HTI. Using imaging diagnostics, the spatial and temporal progression of LTI and HTI in DF combustion are measured in a heavy-duty optical engine, and the imaging data are analyzed to understand the cause of severe fluctuations in ignition timing and combustion completeness at low-load conditions. Images of cool-flame and hydroxyl radical (OH*) chemiluminescence serve as indicators of LTI and HTI, respectively. The cycle-to-cycle and spatial variation in ignition extracted from the imaging data are used as key metrics of comparison. The imaging data indicate that the local concentration of the pilot-fuel and the richness of the surrounding natural-gas air mixture are important for LTI and HTI, but in different ways. In particular, higher injection pressures and shorter injection durations increase the mixing rate, leading to lower concentrations of pilot-fuel more quickly, which can inhibit HTI even as LTI remains relatively robust. Decreasing the injection pressure from 80 MPa to 40 MPa and increasing the injection duration from 500 µs to 760 µs maintained constant pilot-fuel mass, while promoting robust transition from LTI to HTI by effectively slowing the mixing rate. This allows enough residence time for the OH radicals, produced by the two-stage ignition chemistry of the pilot-fuel, to accelerate the transition from LTI to HTI before being consumed by CH4 oxidation. Thus from a practical perspective, for a premixed natural gas fuel–air equivalence-ratio, it is possible to improve the “stability” of the combustion process by solely manipulating the pilot-fuel injection parameters while maintaining constant mass of injected pilot-fuel. This allows for tailoring mixing trajectories to offset changes in fuel ignition chemistry, so as to promote a robust transition from LTI to HTI by changing the balance between the local concentration of the pilot-fuel and richness of the premixed natural gas and air. This could prove to be a valuable tool for combustion design to improve fuel efficiency or reduce noise or perhaps even reduce heat-transfer losses by locating early combustion away from in-cylinder walls.

42 ENGINEERING↗

NASA NTRS1991

Advanced techniques and technology for efficient data storage, access, and transfer

Advanced techniques for efficiently representing most forms of data are being implemented in practical hardware and software form through the joint efforts of three NASA centers. These techniques adapt to local statistical variations to continually provide near optimum code efficiency when representing data without error. Demonstrated in several earlier space applications, these techniques are the basis of initial NASA data compression standards specifications. Since the techniques clearly apply to most NASA science data, NASA invested in the development of both hardware and software implementations for general use. This investment includes high-speed single-chip very large scale integration (VLSI) coding and decoding modules as well as machine-transferrable software routines. The hardware chips were tested in the laboratory at data rates as high as 700 Mbits/s. A coding module's definition includes a predictive preprocessing stage and a powerful adaptive coding stage. The function of the preprocessor is to optimally process incoming data into a standard form data source that the second stage can handle.The built-in preprocessor of the VLSI coder chips is ideal for high-speed sampled data applications such as imaging and high-quality audio, but additionally, the second stage adaptive coder can be used separately with any source that can be externally preprocessed into the 'standard form'. This generic functionality assures that the applicability of these techniques and their recent high-speed implementations should be equally broad outside of NASA.

Rice, Robert F.↗

NASA NTRS2002

Broadband Observations and Modeling of the Shell-Type Supernova Remnant G347.3-0.5

The supernova remnant G347.3-0.5 emits a featureless power law in X-rays, thought to indicate shock acceleration of electrons to high energies. We here produce a broadband spectrum of the bright northwest limb of this source by combining radio observations from the Australia Telescope Compact Array (ATCA), X-ray observations from the Advanced Satellite for Cosmology and Astrophysics (ASCA), and TeV gamma-ray observations from the CANGAROO imaging Cerenkov telescope. We assume that this emission is produced by an electron population generated by diffusive shock acceleration at the remnant forward shock. The nonlinear aspects of the particle acceleration force a connection between the widely different wavelength bands and between the electrons and the unseen ions, presumably accelerated simultaneously with the electrons. This allows us to infer the relativistic proton spectrum and estimate ambient parameters such as the supernova explosion energy, magnetic field, matter density in the emission region, and efficiency of the shock acceleration process. We find convincing evidence that the shock acceleration is efficient, placing greater than 25% of the shock kinetic energy flux into relativistic ions. Despite this high efficiency, the maximum electron and proton energies, while depending somewhat on assumptions for the compression of the magnetic field in the shock, are well below the observed 'knee' at 10(exp 15) eV in the Galactic cosmic-ray spectrum.

Ellison, Donald C.↗

DOE OSTI2020

Optical Investigation of Catalyst Heating Operation in a Light-Duty Compression-Ignition Engine

It is well known that cold start engine operation contributes a majority of tail-pipe emissions during a vehicle drive cycle. Aftertreatment catalysts have poor conversion efficiency during this period due to low conversion efficiency at temperatures less than their light-off temperature. A late post injection strategy, with a delayed injection to increase exhaust enthalpy, can help decrease the time required to heat-up the catalyst. However, late injections into conditions with decreasing temperature and density can result in high emissions and combustion instability. In this study a three-injection strategy with a late-post injection was investigated in an optically-accessible engine. For the first two injections (pilot and main) timing and duration were held constant as the post injection timing was swept and duration varied to hold load constant, at a relevant light-load catalyst heating operating condition. Simultaneous double-pass schlieren and OH chemiluminescence data were acquired in an optically-accessible 0.4 L single-cylinder engine to understand spray characteristics and combustion behavior for #2 diesel fuel. Optical images analysis revealed higher liquid penetration and lower vaporization of the liquid fuel jet as post injection is retarded. It is also observed that retarding post injection timing to +25 CAD resulted in lower observed soot concentration in the piston bowl.

99 GENERAL AND MISCELLANEOUS↗

NASA NTRS1998

A Radio-Jet-Galaxy Interaction in 3C441

Multi-wavelength imaging and spectroscopy of the zeta = 0.708 radio galaxy 3C441 and a red aligned optical/infrared component are used to show that the most striking aspect of the radio-optical "alignment effect" in this object is due to the interaction of the radio jet with a companion galaxy in the same group or cluster. The stellar population of the red aligned continuum component is predominately old, but with a small post-starburst population superposed, and it is surrounded by a low surface- brightness halo, possibly a face-on spiral disc. The [OIII]500.7/[OII]372.7 emission line ratio changes dramatically from one side of the component to the other, with the low-ionisation material apparently having passed through the bow shock of the radio source and been compressed. A simple model for the interaction is used to explain the velocity shifts in the emission line gas, and to predict that the ISM of the interacting galaxy is likely to escape once the radio source bow shock has passed though. We also discuss another, much fainter, aligned component, and the sub-arcsecond scale alignment of the radio source host galaxy. Finally we comment on the implications of our explanation of 3C441 for theories of the alignment effect.

Lacy, Mark↗

DOE OSTI2021

X-ray phase contrast and absorption imaging for the quantification of transient cavitation in high-speed nozzle flows

In this work, high-flux synchrotron radiation has been employed in a time-resolved manner to characterise the distinct topology features and dynamics of different cavitation regimes arising in a throttle orifice with an abrupt flow-entry contraction. Radiographs obtained though both X-ray phase- contrast and absorption imaging have been captured at 67,890 frames per second. The flow lied in the turbulent regime (Re=35,500), while moderate (CN=2.0) to well-established (CN=6.0) cavitation conditions were examined encompassing the cloud and vortical cavitation regimes with pertinent transient features, such as cloud-cavity shedding. X-ray Phase-Contrast Imaging (XPCI), exploiting the shift in the X-ray wave phase during interactions with matter, offers sharp-refractive index gradients in the interface region. Hence, it is suitable for capturing fine morphological fluctuations of transient cavitation structures. Nevertheless, the technique cannot provide information on the quantity of vapour within the orifice. Such data have been obtained utilising absorption imaging, where beam attenuation is not associated with scattering and refraction events, and hence can be explicitly correlated with the projected vapour thickness in line-of-sight measurements. A combination of the two methods is proposed, as it has been found is capable of quantifying the vapour content arising in the complex nozzle flow, while also faithfully illustrating the dynamics of the highly-transient cavitation features.

42 ENGINEERING↗

DOE OSTI2022

Numerical and Experimental Investigations on the Ignition Behavior of OME

On the path towards climate-neutral future mobility, the usage of synthetic fuels derived from renewable power sources, so-called e-fuels, will be necessary. Oxygenated e-fuels, which contain oxygen in their chemical structure, not only have the potential to realize a climate-neutral powertrain, but also to burn more cleanly in terms of soot formation. Polyoxymethylene dimethyl ethers (PODE or OMEs) are a frequently discussed representative of such combustibles. However, to operate compression ignition engines with these fuels achieving maximum efficiency and minimum emissions, the physical-chemical behavior of OMEs needs to be understood and quantified. Especially the detailed characterization of physical and chemical properties of the spray is of utmost importance for the optimization of the injection and the mixture formation process. The presented work aimed to develop a comprehensive CFD model to specify the differences between OMEs and dodecane, which served as a reference diesel-like fuel, with regards to spray atomization, mixing and auto-ignition for single- and multi-injection patterns. The simulation results were validated against experimental data from a high-temperature and high-pressure combustion vessel. The sprays’ liquid and vapor phase penetration were measured with Mie-scattering and schlieren-imaging as well as diffuse back illumination and Rayleigh-scattering for both fuels. To characterize the ignition process and the flame propagation, measurements of the OH* chemiluminescence of the flame were carried out. Significant differences in the ignition behavior between OMEs and dodecane could be identified in both experiments and CFD simulations. Liquid penetration as well as flame lift-off length are shown to be consistently longer for OMEs. Zones of high reaction activity differ substantially for the two fuels: Along the spray center axis for OMEs and at the shear boundary layers of fuel and ambient air for dodecane. Additionally, the transient behavior of high temperature reactions for OME is predicted to be much faster.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2022

Unsupervised learning approaches to characterizing heterogeneous samples using X-ray single-particle imaging

One of the outstanding analytical problems in X-ray single-particle imaging (SPI) is the classification of structural heterogeneity, which is especially difficult given the low signal-to-noise ratios of individual patterns and the fact that even identical objects can yield patterns that vary greatly when orientation is taken into consideration. Proposed here are two methods which explicitly account for this orientation-induced variation and can robustly determine the structural landscape of a sample ensemble. The first, termed common-line principal component analysis (PCA), provides a rough classification which is essentially parameter free and can be run automatically on any SPI dataset. The second method, utilizing variation auto-encoders (VAEs), can generate 3D structures of the objects at any point in the structural landscape. Both these methods are implemented in combination with the noise-tolerant expand–maximize–compress (EMC) algorithm and its utility is demonstrated by applying it to an experimental dataset from gold nanoparticles with only a few thousand photons per pattern. Both discrete structural classes and continuous deformations are recovered. These developments diverge from previous approaches of extracting reproducible subsets of patterns from a dataset and open up the possibility of moving beyond the study of homogeneous sample sets to addressing open questions on topics such as nanocrystal growth and dynamics, as well as phase transitions which have not been externally triggered.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗