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Results for “centroid refinement”

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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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Diffraction-geometry refinement in the DIALS framework

Rapid data collection and modern computing resources provide the opportunity to revisit the task of optimizing the model of diffraction geometry prior to integration. A comprehensive description is given of new software that builds upon established methods by performing a single global refinement procedure, utilizing a smoothly varying model of the crystal lattice where appropriate. This global refinement technique extends to multiple data sets, providing useful constraints to handle the problem of correlated parameters, particularly for small wedges of data. Examples of advanced uses of the software are given and the design is explained in detail, with particular emphasis on the flexibility and extensibility it entails.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Event Centroiding Applied to Energy-Resolved Neutron Imaging at LANSCE

The energy-dependence of the neutron cross section provides vastly different contrast mechanisms than polychromatic neutron radiography if neutron energies can be selected for imaging applications. In recent years, energy-resolved neutron imaging (ERNI) with epi-thermal neutrons, utilizing neutron absorption resonances for contrast as well as for quantitative density measurements, was pioneered at the Flight Path 5 beam line at LANSCE and continues to be refined. In this work, we present event centroiding, i.e., the determination of the center-of-gravity of a detection event on an imaging detector to allow sub-pixel spatial resolution and apply it to the many frames collected for energy-resolved neutron imaging at a pulsed neutron source. While event centroiding was demonstrated at thermal neutron sources, it has not been applied to energy-resolved neutron imaging, where the energy resolution requires to be preserved, and we present a quantification of the possible resolution as a function of neutron energy. For the 55 μm pixel size of the detector used for this study, we found a resolution improvement from ~80 μm to ~22 μm using pixel centroiding while fully preserving the energy resolution.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Version 4 CALIPSO Imaging Infrared Radiometer ice and liquid water cloud microphysical properties – Part I: The retrieval algorithms

Following the release of the version 4 Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP) data products from the Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO) mission, a new version (version 4; V4) of the CALIPSO Imaging Infrared Radiometer (IIR) Level 2 data products has been developed. The IIR Level 2 data products include cloud effective emissivities and cloud microphysical properties such as effective diameter and ice or liquid water path estimates. Dedicated retrievals for water clouds were added in V4, taking advantage of the high sensitivity of the IIR retrieval technique to small particle sizes. This paper (Part I) describes the improvements in the V4 algorithms compared to those used in the version 3 (V3) release, while results will be presented in a companion (Part II) paper. The IIR Level 2 algorithm has been modified in the V4 data release to improve the accuracy of the retrievals in clouds of very small (close to 0) and very large (close to 1) effective emissivities. To reduce biases at very small emissivities that were made evident in V3, the radiative transfer model used to compute clear-sky brightness temperatures over oceans has been updated and tuned for the simulations using Modern-Era Retrospective analysis for Research and Applications version 2 (MERRA-2) data to match IIR observations in clear-sky conditions. Furthermore, the clear-sky mask has been refined compared to V3 by taking advantage of additional information now available in the V4 CALIOP 5 km layer products used as an input to the IIR algorithm. After sea surface emissivity adjustments, observed and computed brightness temperatures differ by less than ±0.2 K at night for the three IIR channels centered at 08.65, 10.6, and 12.05 µm, and inter-channel biases are reduced from several tens of Kelvin in V3 to less than 0.1 K in V4. We have also improved retrievals in ice clouds having large emissivity by refining the determination of the radiative temperature needed for emissivity computation. The initial V3 estimate, namely the cloud centroid temperature derived from CALIOP, is corrected using a parameterized function of temperature difference between cloud base and top altitudes, cloud absorption optical depth, and CALIOP multiple scattering correction factor. As shown in Part II, this improvement reduces the low biases at large optical depths that were seen in V3 and increases the number of retrievals. As in V3, the IIR microphysical retrievals use the concept of microphysical indices applied to the pairs of IIR channels at 12.05 and 10.6 µm and at 12.05 and 08.65 µm. The V4 algorithm uses ice look-up tables (LUTs) built using two ice habit models from the recent “TAMUice2016” database, namely the single-hexagonal-column model and the eight-element column aggregate model, from which bulk properties are synthesized using a gamma size distribution. Four sets of effective diameters derived from a second approach are also reported in V4. Here, the LUTs are analytical functions relating microphysical index applied to IIR channels 12.05 and 10.6 µm and effective diameter as derived from in situ measurements at tropical and midlatitudes during the Tropical Composition, Cloud, and Climate Coupling (TC4) and Small Particles in Cirrus Science and Operations Plan (SPARTICUS) field experiments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

High Resolution Photoelectron Spectroscopy of the Acetyl Anion

High-resolution photoelectron spectra of cryogenically cooled acetyl anions (CH 3 CO - ) obtained using slow photoelectron velocity-map imaging are reported. The high resolution of the photoelectron spectrum yields a refined electron affinity of 0.4352 ± 0.0012 eV for the acetyl radical as well as the observation of a new vibronic structure that is assigned based on ab initio calculations. Three vibrational frequencies of the neutral radical are measured to be 1047 ± 3 cm -1 (ν 6 ), 834 ± 2 cm -1 (ν 7 ), and 471 ± 1 cm -1 (ν 8 ). Here this work represents the first experimental measurement of the ν 6 frequency of the neutral. The measured electron affinity is used to calculate a refined value of 1641.35 ± 0.42 kJ mol -1 for the gas-phase acidity of acetaldehyde. Analysis of the photoelectron angular distributions provides insight into the character of the highest occupied molecular orbital of the anion, revealing a molecular orbital with strong d-character. Additionally, details of a new centroiding algorithm based on finite differences, which has the potential to decrease data acquisition times by an order of magnitude at no cost to accuracy, are provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

An Updated 2017 Astrometric Solution for Betelgeuse

We provide an update for the astrometric solution for the Type II supernova progenitor Betelgeuse using the revised Hipparcos Intermediate Astrometric Data (HIAD) of van Leeuwen, combined with existing VLA and new e-MERLIN and ALMA positions. The 2007 Hipparcos refined abscissa measurements required the addition of so-called Cosmic Noise of 2.4 mas to find an acceptable 5-parameter stochastic solution. We find that a measure of radio Cosmic Noise should also be included for the radio positions because surface inhomogeneities exist at a level significant enough to introduce additional intensity centroid uncertainty. Combining the 2007 HIAD with the proper motions based solely on the radio positions leads to a parallax of π=5.27±0.78 mas (190{sub −25}{sup +33} pc), smaller than the Hipparcos 2007 value of 6.56 ± 0.83 mas (152{sub −17}{sup +22} pc). Furthermore, combining the VLA and new e-MERLIN and ALMA radio positions with the 2007 HIAD, and including radio Cosmic Noise of 2.4 mas, leads to a nominal parallax solution of 4.51 ± 0.80 mas (222{sub −34}{sup +48} pc), which, while only 0.7σ different from the 2008 solution of Harper et al., is 2.6σ different from the solution of van Leeuwen. An accurate and precise parallax for Betelgeuse is always going to be difficult to obtain because it is small compared to the stellar angular diameter (θ=44 mas). We outline an observing strategy utilizing future mm and sub-mm high-spatial resolution interferometry that must be used if substantial improvements in the precision and accuracy of the parallax and distance are to be achieved.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Precision lattice parameter determination from transmission diffraction of thick specimens with irregular cross sections

Accurate determination of lattice parameters from X-ray diffraction requires that the diffraction angles be measured very precisely, and significant errors result if the sample–detector separation differs from that assumed. Transmission diffraction from bones, which have a complex cross section and must be left intact, is a situation where this separation is difficult to measure and it may differ from position to position across the specimen. Here, this article describes a method for eliminating the effect of variable sample cross section. Diffraction patterns for each position on the specimen are collected before and after 180° rotation about an axis normal to the cross section of interest. This places the centroid of the diffracting mass at the center of rotation and provides the absolute lattice parameters from the average apparent lattice parameters at the two rotation angles. Diffraction patterns were collected across the cross section of three specimens: a 3D-printed elliptical cylinder of Hyperelastic Bone (HB), which is composed primarily of synthetic hydroxyapatite (hAp), a 3D-printed HB model of the second metacarpal bone (Mc2), and a modern human Mc2 containing nanocrystalline carbonated apatite (cAp). Rietveld refinement was used to determine precise unit-cell parameters a apparent and c apparent for each pattern of each scan, and these values determined the actual average < a > and < c > for each sample. In conclusion, the results indicate that the 0°/180° rotation method works well enough to uncover variations approaching 1 × 10 -3 Å in cAp unit-cell parameters in intact bones with irregular cross sections.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Graph identification of proteins in tomograms ( GRIP‐Tomo )

Abstract In this study, we present a method of pattern mining based on network theory that enables the identification of protein structures or complexes from synthetic volume densities, without the knowledge of predefined templates or human biases for refinement. We hypothesized that the topological connectivity of protein structures is invariant, and they are distinctive for the purpose of protein identification from distorted data presented in volume densities. Three‐dimensional densities of a protein or a complex from simulated tomographic volumes were transformed into mathematical graphs as observables. We systematically introduced data distortion or defects such as missing fullness of data, the tumbling effect, and the missing wedge effect into the simulated volumes, and varied the distance cutoffs in pixels to capture the varying connectivity between the density cluster centroids in the presence of defects. A similarity score between the graphs from the simulated volumes and the graphs transformed from the physical protein structures in point data was calculated by comparing their network theory order parameters including node degrees, betweenness centrality, and graph densities. By capturing the essential topological features defining the heterogeneous morphologies of a network, we were able to accurately identify proteins and homo‐multimeric complexes from 10 topologically distinctive samples without realistic noise added. Our approach empowers future developments of tomogram processing by providing pattern mining with interpretability, to enable the classification of single‐domain protein native topologies as well as distinct single‐domain proteins from multimeric complexes within noisy volumes.

59 BASIC BIOLOGICAL SCIENCES↗