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At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Corrosion of Metal Inclusions In Bulk Vitrification Waste Packages. Erratum

This report refers to or contains K g values for glasses LAWA44, LAWB45 and LAWC22 affected by calculations errors as identified by Papathanassiu et al. (2011). The corrected K g values are reported in an erratum included in the revised version of the original report. The revised report can be referenced as follows: Pierce E. M. et al. (2004) Waste Form Release Data Package for the 2005 Integrated Disposal Facility Performance Assessment. PNNL-14805 Rev. 0 Erratum. Pacific Northwest National Laboratory, Richland, WA, USA.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2012

Introduction of corrections taking into account interdependence of multigroup constants to the results of multigroup perturbation theory calculations

In multigroup calculations of reactivity and sensitivity coefficients, methodical errors can appear if the interdependence of multigroup constants is not taken into account. For this effect to be taken into account, so-called implicit components of the aforementioned values are introduced. A simple technique for computing these values is proposed. It is based on the use of subgroup parameters.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Describing strong correlation with fractional-spin correction in density functional theory

Significance The static correlation error inherent in commonly used density functional approximations (DFAs) has seriously hindered the application of density functional theory (DFT) to strongly correlated systems. Here, an effective fractional-spin correction against the important issue of static/strong correlation in DFT is developed. With this, the flat-plane behavior of various DFAs is largely restored, and the potential energy curves of dissociation of ionic species, single bonds, and multiple bonds are properly described, which demonstrates great improvement in the treatment of strong correlation. This work should have a significant impact on the development and application of DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Polarimeter Development for an Electric Dipole Moment Search in a Storage Ring

The search for a charged particle EDM in a storage ring with the goal of a statistical sensitivity of 10 -29 ecenterdotcm/year requires a very sensitive polarimeter. Studies described here have shown that systematic error effects can be handled and corrected to a sensitivity better than the required 10 -6 level. The required statistical precision was shown to be attainable using a thick scattering target onto which the stored beam is slowly extracted. Models for geometric and rate systematic error effects describe the results well.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Calibration of time-of-flight cameras for accurate intraoperative surface reconstruction

Purpose: In image-guided surgery (IGS) intraoperative image acquisition of tissue shape, motion, and morphology is one of the main challenges. Recently, time-of-flight (ToF) cameras have emerged as a new means for fast range image acquisition that can be used for multimodal registration of the patient anatomy during surgery. The major drawbacks of ToF cameras are systematic errors in the image acquisition technique that compromise the quality of the measured range images. In this paper, we propose a calibration concept that, for the first time, accounts for all known systematic errors affecting the quality of ToF range images. Laboratory and in vitro experiments assess its performance in the context of IGS.Methods: For calibration the camera-related error sources depending on the sensor, the sensor temperature and the set integration time are corrected first, followed by the scene-specific errors, which are modeled as function of the measured distance, the amplitude and the radial distance to the principal point of the camera. Accounting for the high accuracy demands in IGS, we use a custom-made calibration device to provide reference distance data, the cameras are calibrated too. To evaluate the mitigation of the error, the remaining residual error after ToF depth calibration was compared with that arising from using the manufacturer routines for several state-of-the-art ToF cameras. The accuracy of reconstructed ToF surfaces was investigated after multimodal registration with computed tomography (CT) data of liver models by assessment of the target registration error (TRE) of markers introduced in the livers.Results: For the inspected distance range of up to 2 m, our calibration approach yielded a mean residual error to reference data ranging from 1.5 ± 4.3 mm for the best camera to 7.2 ± 11.0 mm. When compared to the data obtained from the manufacturer routines, the residual error was reduced by at least 78% from worst calibration result to most accurate manufacturer data. After registration of the CT data with the ToF data, the mean TRE ranged from 3.7 ± 2.1 mm for point-based and 5.7 ± 1.9 mm for surface-based registration for the best camera to 6.2 ± 3.4 and 11.1 ± 2.8 mm, respectively. Compared to data provided by the manufacturer, the mean TRE decreased by 8%–60% for point-based and by 18%–74% for surface-based registration.Conclusions: Using the proposed calibration approach improved the measurement accuracy of all investigated ToF cameras. Although evaluated in the context of intraoperative image acquisition, the proposed calibration procedure can easily be applied to other medical applications using ToF cameras, such as patient positioning or respiratory motion tracking in radiotherapy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

A novel approach to background subtraction in contrast-enhanced dual-energy digital mammography with commercially available mammography devices: Polychromaticity correction

Purpose: Contrast-enhanced digital mammography is an image subtraction technique that is able to improve the detectability of lesions in dense breasts. One of the main sources of error, when the technique is performed by means of commercial mammography devices, is represented by the intrinsic polychromaticity of the x-ray beams. The aim of the work is to propose an iterative procedure, which only assumes the knowledge of a small set of universal quantities, to take into account the polychromaticity and correct the subtraction results accordingly. Methods: In order to verify the procedure, it has been applied to an analytical simulation of a target containing a contrast medium and to actual radiographs of a breast phantom containing cavities filled with a solution of the same medium. Results: The reconstructed densities of contrast medium were compared, showing very good agreement between the theoretical predictions and the experimental results already after the first iteration. Furthermore, the convergence of the iterative procedure was studied, showing that only a small number of iterations is necessary to reach limiting values. Conclusions: The proposed procedure represents an efficient solution to the polychromaticity issue, qualifying therefore as a viable alternative to inverse-map functions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Approaching the complete-basis limit with a truncated many-body expansion

High-accuracy electronic structure calculations with correlated wave functions demand the use of large basis sets and complete-basis extrapolation, but the accuracy of fragment-based quantum chemistry methods has most often been evaluated using double-ζ basis sets, with errors evaluated relative to a supersystem calculation using the same basis set. Here, we examine the convergence towards the basis-set limit of two- and three-body expansions of the energy, for water clusters and ion–water clusters, focusing on calculations at the level of second-order Møller-Plesset perturbation theory (MP2). Several different corrections for basis-set superposition error (BSSE), each consistent with a truncated many-body expansion, are examined as well. We present a careful analysis of how the interplay of errors (from all sources) influences the accuracy of the results. We conclude that fragment-based methods often benefit from error cancellation wherein BSSE offsets both incompleteness of the basis set as well as higher-order many-body effects that are neglected in a truncated many-body expansion. An n-body counterpoise correction facilitates smooth extrapolation to the MP2 basis-set limit, and at n = 3 affords accurate results while requiring calculations in subsystems no larger than trimers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

An algorithm to correct saturated mass spectrometry ion abundances for enhanced quantitation and mass accuracy in omic studies

The mass accuracy and peak intensity of ions detected by mass spectrometry (MS) measurements are essential to facilitate compound identification and quantitation. However, high concentration species can easily cause problems if their ion intensities reach beyond the limits of the detection system, leading to distorted and non-ideal detector response (e.g. saturation), and largely precluding the calculation of accurate m/z and intensity values. Here we present an open source computational method to correct peaks above a defined intensity (saturated) threshold determined by the MS instrumentation such as the analog-to-digital converters or time-to-digital converters used in conjunction with time-of-flight MS. In this method, the isotopic envelope for each observed ion above the saturation threshold is compared to its expected theoretical isotopic distribution. The most intense isotopic peak for which saturation does not occur is then utilized to re-calculate the precursor m/z and correct the intensity, resulting in both higher mass accuracy and greater dynamic range. The benefits of this approach were evaluated with proteomic and lipidomic datasets of varying complexities. After correcting the high concentration species, reduced mass errors and enhanced dynamic range were observed for both simple and complex omic samples. Specifically, the mass error dropped by more than 50% in most cases with highly saturated species and dynamic range increased by 1-2 orders of magnitude for peptides in a blood serum sample.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2013

Respiratory effort correction strategies to improve the reproducibility of lung expansion measurements

Purpose: Four-dimensional computed tomography (4DCT) can be used to make measurements of pulmonary function longitudinally. The sensitivity of such measurements to identify change depends on measurement uncertainty. Previously, intrasubject reproducibility of Jacobian-based measures of lung tissue expansion was studied in two repeat prior-RT 4DCT human acquisitions. Difference in respiratory effort such as breathing amplitude and frequency may affect longitudinal function assessment. In this study, the authors present normalization schemes that correct ventilation images for variations in respiratory effort and assess the reproducibility improvement after effort correction.Methods: Repeat 4DCT image data acquired within a short time interval from 24 patients prior to radiation therapy (RT) were used for this analysis. Using a tissue volume preserving deformable image registration algorithm, Jacobian ventilation maps in two scanning sessions were computed and compared on the same coordinate for reproducibility analysis. In addition to computing the ventilation maps from end expiration to end inspiration, the authors investigated the effort normalization strategies using other intermediated inspiration phases upon the principles of equivalent tidal volume (ETV) and equivalent lung volume (ELV). Scatter plots and mean square error of the repeat ventilation maps and the Jacobian ratio map were generated for four conditions: no effort correction, global normalization, ETV, and ELV. In addition, gamma pass rate was calculated from a modified gamma index evaluation between two ventilation maps, using acceptance criterions of 2 mm distance-to-agreement and 5% ventilation difference.Results: The pattern of regional pulmonary ventilation changes as lung volume changes. All effort correction strategies improved reproducibility when changes in respiratory effort were greater than 150 cc (p < 0.005 with regard to the gamma pass rate). Improvement of reproducibility was correlated with respiratory effort difference (R = 0.744 for ELV in the cohort with tidal volume difference greater than 100 cc). In general for all subjects, global normalization, ETV and ELV significantly improved reproducibility compared to no effort correction (p = 0.009, 0.002, 0.005 respectively). When tidal volume difference was small (less than 100 cc), none of the three effort correction strategies improved reproducibility significantly (p = 0.52, 0.46, 0.46 respectively). For the cohort (N = 13) with tidal volume difference greater than 100 cc, the average gamma pass rate improves from 57.3% before correction to 66.3% after global normalization, and 76.3% after ELV. ELV was found to be significantly better than global normalization (p = 0.04 for all subjects, and p = 0.003 for the cohort with tidal volume difference greater than 100 cc).Conclusions: All effort correction strategies improve the reproducibility of the authors' pulmonary ventilation measures, and the improvement of reproducibility is highly correlated with the changes in respiratory effort. ELV gives better results as effort difference increase, followed by ETV, then global. However, based on the spatial and temporal heterogeneity in the lung expansion rate, a single scaling factor (e.g., global normalization) appears to be less accurate to correct the ventilation map when changes in respiratory effort are large.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Correction of Dual-PRF Doppler Velocity Outliers in the Presence of Aliasing

Abstract In Doppler weather radars, the presence of unfolding errors or outliers is a well-known quality issue for radial velocity fields estimated using the dual–pulse repetition frequency (PRF) technique. Postprocessing methods have been developed to correct dual-PRF outliers, but these need prior application of a dealiasing algorithm for an adequate correction. This paper presents an alternative procedure based on circular statistics that corrects dual-PRF errors in the presence of extended Nyquist aliasing. The correction potential of the proposed method is quantitatively tested by means of velocity field simulations and is exemplified in the application to real cases, including severe storm events. The comparison with two other existing correction methods indicates an improved performance in the correction of clustered outliers. The technique proposed is well suited for real-time applications requiring high-quality Doppler radar velocity fields, such as wind shear and mesocyclone detection algorithms, or assimilation in numerical weather prediction models.

58 GEOSCIENCES↗
DOE OSTI2011

A general framework and review of scatter correction methods in x-ray cone-beam computerized tomography. Part 1: Scatter compensation approaches

Since scattered radiation in cone-beam volume CT implies severe degradation of CT images by quantification errors, artifacts, and noise increase, scatter suppression is one of the main issues related to image quality in CBCT imaging. The aim of this review is to structurize the variety of scatter suppression methods, to analyze the common structure, and to develop a general framework for scatter correction procedures. In general, scatter suppression combines hardware techniques of scatter rejection and software methods of scatter correction. The authors emphasize that scatter correction procedures consist of the main components scatter estimation (by measurement or mathematical modeling) and scatter compensation (deterministic or statistical methods). The framework comprises most scatter correction approaches and its validity also goes beyond transmission CT. Before the advent of cone-beam CT, a lot of papers on scatter correction approaches in x-ray radiography, mammography, emission tomography, and in Megavolt CT had been published. The opportunity to avail from research in those other fields of medical imaging has not yet been sufficiently exploited. Therefore additional references are included when ever it seems pertinent. Scatter estimation and scatter compensation are typically intertwined in iterative procedures. It makes sense to recognize iterative approaches in the light of the concept of self-consistency. The importance of incorporating scatter compensation approaches into a statistical framework for noise minimization has to be underscored. Signal and noise propagation analysis is presented. A main result is the preservation of differential-signal-to-noise-ratio (dSNR) in CT projection data by ideal scatter correction. The objective of scatter compensation methods is the restoration of quantitative accuracy and a balance between low-contrast restoration and noise reduction. In a synopsis section, the different deterministic and statistical methods are discussed with respect to their properties and applications. The current paper is focused on scatter compensation algorithms. The multitude of scatter estimation models will be dealt with in a separate paper.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

The Geometry and Optics of Synchrotron Radiation

The geometrical-optical properties of synchrotron radiation coming from a curving, relativistic electron beam do not fit into any usual category of light or radiation source, The center of the apparent source of radiation depends on the position of the observer with respect to the orbit, and the source has an axial extent which is a function of the sizes of the beam and the observation aperture. The beam image formed by focusing the synchrotron light is subject to distortions and depth of field errors. These errors are calculated, and, in some cases, methods of correction are given. The limits put on resolution by geometrical effects are given. Beam orbit changes cause errors in the angular acceptance of observation systems: these effects can also be corrected. Furthermore the dimensions of the diffuse shadows cast by rays from the finite-sized source impinging on edges are calculated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Corrections to official ENDF/B Evaluation Releases for SCALE Nuclear Data

The official ENDF/B nuclear data evaluation releases in the past two decades have incrementally incorporated more detailed information, new nuclide evaluations, and very often have improved the accuracy of radiation transport codes when modeling shielding, fission reactors, criticality benchmarks, and fusion systems. However, like any large collaborative data compilation, these releases have all included small errors. This report documents the small corrections to ENDF/B releases ENDF/B-VII.1, ENDF/B-VIII.0, and ENDF/B-VIII.1 that have been applied during nuclear data processing to produce data libraries for the SCALE code system.

Brown, Jesse M. [Oak Ridge National Laboratory (OR↗
DOE OSTI2014

Self-interaction corrections in density functional theory

Self-interaction corrections for Kohn-Sham density functional theory are reviewed for their physical meanings, formulations, and applications. The self-interaction corrections get rid of the self-interaction error, which is the sum of the Coulomb and exchange self-interactions that remains because of the use of an approximate exchange functional. The most frequently used self-interaction correction is the Perdew-Zunger correction. However, this correction leads to instabilities in the electronic state calculations of molecules. To avoid these instabilities, several self-interaction corrections have been developed on the basis of the characteristic behaviors of self-interacting electrons, which have no two-electron interactions. These include the von Weizsäcker kinetic energy and long-range (far-from-nucleus) asymptotic correction. Applications of self-interaction corrections have shown that the self-interaction error has a serious effect on the states of core electrons, but it has a smaller than expected effect on valence electrons. This finding is supported by the fact that the distribution of self-interacting electrons indicates that they are near atomic nuclei rather than in chemical bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Utah FORGE: TEM and Gravity Data

This submission includes a gravity data in text format and as a GIS point shapefile and transient electromagnetic (TEM) raw data. Each text file additionally contains location data (UTM Zone 12, NAD83) and elevation (meters) data for that station. The gravity data shapefile was in part downloaded from PACES, University of Texas at El Paso, http://gis.utep.edu/subpages/GMData.html, and in part collected by the Utah Geological Survey (UGS) as part of the DOE GTO supported Utah FORGE geothermal energy project near Milford, Utah. The PACES data were examined and scrubbed to eliminate any questionable data. A 2.67 g/cm^3 reduction density was used for the Bouguer correction. The attribute table column headers for the gravity data shapefile are explained below. There is also metadata attached to the GIS shapefile. name: the individual gravity station name. HAE: height above ellipsoid [meter] NGVD29: vertical datum for geoid [meter] obs: observed gravity ERRG: gravity measurement error [mGal] IZTC: inner zone terrain correction [mGal] OZTC: outer zone terrain correction [mGal] Gfa: free air gravity gSBGA: Bouguer horizontal slab sCBGA: Complete Bouguer anomaly

15 GEOTHERMAL ENERGY↗
DOE OSTI2015

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

We report the variation of the binding energy of the Formic Acid Dimer with the size of the basis set at the Coupled Cluster with iterative Singles, Doubles and perturbatively connected Triple replacements [CCSD(T)] level of theory, estimate the Complete Basis Set (CBS) limit, and examine the validity of the Basis Set Superposition Error (BSSE)-correction for this quantity that was previously challenged by Kalescky, Kraka, and Cremer (KKC) [J. Chem. Phys. 140, 084315 (2014)]. Our results indicate that the BSSE correction, including terms that account for the substantial geometry change of the monomers due to the formation of two strong hydrogen bonds in the dimer, is indeed valid for obtaining accurate estimates for the binding energy of this system as it exhibits the expected decrease with increasing basis set size. We attribute the discrepancy between our current results and those of KKC to their use of a valence basis set in conjunction with the correlation of all electrons (i.e., including the 1s of C and O). We further show that the use of a core-valence set in conjunction with all electron correlation converges faster to the CBS limit as the BSSE correction is less than half than the valence electron/valence basis set case. The uncorrected and BSSE-corrected binding energies were found to produce the same (within 0.1 kcal/mol) CBS limits. We obtain CCSD(T)/CBS best estimates for D{sub e} = − 16.1 ± 0.1 kcal/mol and for D{sub 0} = − 14.3 ± 0.1 kcal/mol, the later in excellent agreement with the experimental value of −14.22 ± 0.12 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Spectral Fidelity of Earth's Terrestrial and Aquatic Ecosystems

The Surface Biology and Geology (SBG) investigation will create global maps of spectral surface reflectance and emissivity at a cadence of 16 days or better, with coverage to address global questions about Earth's geology, cryosphere and ecosystems. The revolutionary potential poses a commensurate challenge: creating contiguous maps free from regional biases induced by atmosphere, observation geometry, or inversion error. This will require an accurate calibration with precise knowledge of each channel's spectral response. In this work, we quantify the impact of spectral calibration on SBG's aquatic and terrestrial ecosystem objectives. We find that contemporary algorithms for ecosystem trait retrieval demand more accurate spectral calibration than historical missions. Errors due to drift or spatial nonuniformity in the wavelength calibration that have previously been considered acceptable can cause systematic errors larger than the instrument noise and of the same order as the variability SBG aims to measure. Moreover, their impact on atmospheric correction can induce climate-dependent systematic errors that thwart comparisons between ecosystems. These results underscore the importance of spectral response accuracy in SBG mission design.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

SU-E-J-259: Quantification of Rotational Localization Offset in Radiation Therapy

Purpose: To verify the necessity of 6D localization detection and correction in radiation therapy. Methods: An anthropomorphic head and neck phantom was used to test the BrainLab ExacTrac x-ray imaging system. After initial positioning, both ExacTrac and the on-board kV CBCT were used to detect the offset at the same position, using both manual and automatic registration algorithms. Then 6D offset including rotational errors up to 5 degree were introduced. Both ExacTrac and CBCT were used to correct the offsets and the residual errors were evaluated. Finally, 6D offset detected by ExacTrac for a C-Spine patient was reported. Results: The differences in 3D offset detected by ExacTrac and CBCT were 1.5 ± 1.2(Lateral), 2.7 ± 2.7(Vertical), and 4.0 ± 6.3(longitudinal) mm with manual registration while the corresponding differences decreased to 0.6 ± 0.3, 1.0 ± 0.3, and 0.3 ± 0.3 when automatic registration were used. CBCT corrected the translational offset to within 0.5 mm but the rotational errors remained and detected by the ExacTrac system (Yaw=2.1, Roll=1.1, Pitch=1.4 degree). When similar offset was introduced and corrected using ExacTrac, the residual error detected by both CBCT and ExacTrac were within 0.5 mm / 0.5 degree. The average offset from the 112 ExacTrac x-ray corrections for the C-Spine patient was 0.6 ± 1.6 (lateral), 5.4 ± 8(vertical), 1.6±1.1(longitudinal) mm, and 0.7 ± 0.6 (pitch), 0.7 ± 0.4(roll), 1.2 ± 0.7 (yaw) degree. Larger rotational errors, with a maximum of 2.7 degree (corresponds to about 1.5 to 4.5 mm offset for a POI 10 to 30 cm away from the isocenter), were observed when couch rotational were involved. Conclusion: Rotational errors are common in patient localization, especially when couch rotation is involved. Both appropriate imaging system and 6D robotic couch are necessary to detect and correct the rotational localization errors.

60 APPLIED LIFE SCIENCES↗