Search NASA⌕ Search

SEARCH · Search NASA

Results for “Data fitting”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

An improved method to increase the predictive accuracy of the ECR technique

The technique of electrical conductivity relaxation (ECR) is a widely utilized method for obtaining oxygen chemical surface exchange (k) and bulk diffusion (D) coefficients for mixed ionic electronic conductors. Although the technique is conceptually simple, its practical application does not frequently produce reliably accurate values of k and D, and many examples of poor agreement can be found in the published literature. In this present paper, methods for enhancing the accuracy of the ECR technique relative to data processing are described in detail. Physically accurate determination of the actual starting time (t{sub 0}) and improved methods for data fitting of ECR measurements are discussed. To test the methods described, generated relaxation data sets are analyzed by using non-linear-least-square (NLLS) methods. The results showed that fixing t{sub 0} based on an ideally stirred reactor model improves the fitted results compared to treating t{sub 0} as a fitted parameter. Additionally, evaluation of the global minimum in the fitted error is made by analyzing multiple samples of varying thickness, which improves parameter evaluation compared to analysis of a single relaxation data set. The improved accuracy of the computed values of k and D is described in comparison to conventional methods.

Bulk diffusion coefficient↗
NASA NTRS1983

Voyager 2 photopolarimeter observations of Titan

Observations of Titan's whole-disk polarization at 2460 and 7500 A are presented and analyzed in terms of model scattering atmospheres. If the Titan aerosols are spherical or nearly spherical, no single combination of refractive index and size distribution is able to fit data at both wavelengths. However, a vertically inhomogeneous distribution suggested by Tomasko and Smith (1980), characterized by a size gradient with altitude, fits the data at 2640 A moderately well but must be modified at intermediate and large optical depths to fit the 7500-A data. Results for synthetic phase functions indicate that the single-scattering polarization must be 70 percent or larger in the UV and 78 percent or larger in the near-IR at 90-deg phase angle, depending on the phase function. If the correct phase function is similar to that for 0.5-micron-radius spheres, the UV single-scattered polarization must be 84 percent and the near-IR single-scattered polarization must be over 90 percent. Such large polarizations are impossible for 0.5-micron-radius spheres but may be possible for nonspherical particles with effective radii near 0.5 micron, although the existence of nonspherical particles with the scattering properties required by these and other observations has not been demonstrated.

West, R. A.↗
DOE OSTI2024

Single-channel and single-energy partial-wave analysis with continuity improved through minimal phase constraints

Single-energy partial-wave analysis has often been applied as a way to fit data with minimal model dependence. However, remaining unconstrained, partial waves at neighboring energies will vary discontinuously because the overall amplitude phase cannot be determined through single-channel measurements. This problem can be mitigated through the use of a constraining penalty function based on an associated energy-dependent fit. However, the weight given to this constraint results in a biased fit to the data. In this paper, for the first time, we explore a constraining function which does not influence the fit to data. The constraint comes from the overall phase found in multichannel fits which, in the present study, are the Bonn-Gatchina and Jülich-Bonn multichannel analyses. The data are well reproduced and weighting of the penalty function does not influence the result. The method is applied to K⁢Λ photoproduction data and all observables can be maximally well reproduced. While the employed multichannel analyses display very different multipole amplitudes, we show that the major difference between two sets of multipoles can be related to the different overall phases.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2005

High Resolution Spectroscopy And Timing Of The Isolated Neutron Star RBS 1774

The 2004 May 31 XMM-Newton observation was reprocessed using SASv6.0.0 and times of high background were filtered out. The net exposure time remaining was 23 ks. The source was clearly detected in MOS1, MOS2 and PN chips. We performed both timing and spectroscopic analysis on the data. We performed a spectral analysis by fitting data from the three EPIC detectors simultaneously, finding that the broadband spectrum can be represented by a single absorbed blackbody, with kT = 0.10 keV. The fitting revealed the presence of an absorption feature at 0:7 keV, but the data did have enough resolution to allow us to discriminate between an absorption line and an edge. We also tested magnetized models of Pavlov et a1 and Zavlin et al, but found that fits with these models were considerably worse than with a blackbody. For the timing analysis, we extracted the counts within a 3000 radius aperture in both PN and MOS 1 and MOS2 but with the aperture truncated by a chord where it approached the edge of the CCD window in each case: this maximized the counts while avoiding any edge effects. We analyzed PN, MOSl and MOS2 data both individually and combined using the Maximum Likelihood Periodogram technique of Zane et al. (2002) and Cropper et al. (2004). Periods from 10000 s to 30 ms were searched, ensuring that in each case the period grid was 2.5 times better sampled than the Nyquist frequency. The search revealed a significant period at 9.437s. Taken overall, we found the characteristics of RBS 1774 to be remarkably similar to those of another X-ray faint isolated neutron stars. These results were written up for the Astrophysical Journal, and the paper has recently been accepted for publication.

Mushotzky, Richard↗
DOE OSTI2016

Probing surface recombination velocities in semiconductors using two-photon microscopy

The determination of minority-carrier lifetimes and surface recombination velocities is essential for the development of semiconductor technologies such as solar cells. The recent development of two-photon time-resolved microscopy allows for better measurements of bulk and subsurface interfaces properties. Here, we analyze the diffusion problem related to this optical technique. Our three-dimensional treatment enables us to separate lifetime (recombination) from transport effects (diffusion) in the photoluminescence intensity. It also allows us to consider surface recombination occurring at a variety of geometries: a single plane (representing an isolated exposed or buried interface), a two parallel planes (representing two inequivalent interfaces), and a spherical surface (representing the enclosing surface of a grain boundary). We provide fully analytical results and scalings directly amenable to data fitting and apply those to experimental data collected on heteroepitaxial CdTe/ZnTe/Si.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

evSeq: Cost-Effective Amplicon Sequencing of Every Variant in a Protein Library

Widespread availability of protein sequence-fitness data would revolutionize both our biochemical understanding of proteins and our ability to engineer them. Unfortunately, even though thousands of protein variants are generated and evaluated for fitness during a typical protein engineering campaign, most are never sequenced, leaving a wealth of potential sequence-fitness information untapped. Primarily, this is because sequencing is unnecessary for many protein engineering strategies; the added cost and effort of sequencing is thus unjustified. It also results from the fact that, even though many lower cost sequencing strategies have been developed, they often require at least some sequencing or computational resources, both of which can be barriers to access. In this work, we present every variant sequencing (evSeq), a method and collection of tools/standardized components for sequencing a variable region within every variant gene produced during a protein engineering campaign at a cost of cents per variant. evSeq was designed to democratize low-cost sequencing for protein engineers and, indeed, anyone interested in engineering biological systems. Execution of its wet-lab component is simple, requires no sequencing experience to perform, relies only on resources and services typically available to biology labs, and slots neatly into existing protein engineering workflows. Analysis of evSeq data is likewise made simple by its accompanying software (found at github.com/fhalab/evSeq, documentation at fhalab.github.io/evSeq), which can be run on a personal laptop and was designed to be accessible to users with no computational experience. Here, low-cost and easy to use, evSeq makes collection of extensive protein variant sequence-fitness data practical.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1984

Objective scatterometer wind ambiguity removal using smoothness and dynamical constraints

In the present investigation, a variational analysis method (VAM) is used to remove the ambiguity of the Seasat-A Satellite Scatterometer (SASS) winds. At each SASS data point, two, three, or four wind vectors (termed ambiguities) are retrieved. It is pointed out that the VAM is basically a least squares method for fitting data. The problem may be nonlinear. The best fit to the data and constraints is obtained on the basis of a minimization of the objective function. The VAM was tested and tuned at 12 h GMT Sept. 10, 1978. Attention is given to a case study involving an intense cyclone centered south of Japan at 138 deg E.

Hoffman, R. N.↗
DOE OSTI2025

XES_Neo_Public

XES Neo is a fitting software that was based on the already approved EXAFS Neo genetic algorithm fitting software code. Using the principles of genetics, data fitting is done for x-ray emission spectroscopy data. Using the EXAFS Neo open source code, as well as the open source xes_neo code written by other collaborators, a new final repository for XES Neo was created with several necessary changes for general user use.

Humiston, Alaina [Los Alamos National Laboratory]↗
DOE OSTI2021

RISE: robust iterative surface extension for sub-nanometer X-ray mirror fabrication

Precision optics have been widely required in many advanced technological applications. X-ray mirrors, as an example, serve as the key optical components at synchrotron radiation and free electron laser facilities. They are rectangular silicon or glass substrates where a rectangular Clear Aperture (CA) needs to be polished to sub-nanometer Root Mean Squared (RMS) to keep the imaging capability of the incoming X-ray wavefront at the diffraction limit. The convolutional polishing model requires a CA to be extended with extra data, from which the dwell time is calculated via deconvolution. However, since deconvolution is very sensitive to boundary errors and noise, the existing surface extension methods can hardly fulfill the sub-nanometer requirement. On one hand, the figure errors in a CA were improperly modeled during the extension, leading to continuity issues along the boundary. On the other hand, uncorrectable high-frequency errors and noise were also extended. In this study, we propose a novel Robust Iterative Surface Extension (RISE) method that resolves these problems with a data fitting strategy. RISE models the figure errors in a CA with orthogonal polynomials and ensures that only correctable errors are fit and extended. Combined with boundary conditions, an iterative refinement of dwell time is then proposed to compensate the errors brought by the extension and deconvolution, which drastically reduces the estimated figure error residuals in a CA while the increase of total dwell time is negligible. To our best knowledge, RISE is the first data fitting-based surface extension method and is the first to optimize dwell time based on iterative extension. An experimental verification of RISE is given by fabricating two elliptic cylinders (10 mm × 80 mm CAs) starting from a sphere with a radius of curvature around 173 m using ion beam figuring. The figure errors in the two CAs greatly improved from 204.96 nm RMS and 190.28 nm RMS to 0.62 nm RMS and 0.71 nm RMS, respectively, which proves that RISE is an effective method for sub-nanometer level X-ray mirror fabrication.

36 MATERIALS SCIENCE↗
NASA NTRS1988

A test of alternative Caribbean plate relative motion models

The new NUVEL-1 data set for global relative plate motions is used here to discriminate between the two prevailing models for Caribbean plate motion. One model, by Jordan (1975), assumes that North America-Caribbean motion is reflected by the spreading rate inferred from magnetic anomalies at the Cayman Spreading Center and the azimuths of nearby transforms. The other model, by Sykes et al. (1982), uses rates and azimuths inferred from the geometry of the Lesser Antilles Wadati-Benioff zone. Overall, it is found that the data fit the Jordan geometry better, that the data used in global plate motion models are more suitable than rates and azimuths inferred from the geometry of the Wadati-Benioff zone for determining relative motions, and that incorporation of all relevant plate boundaries is essential.

Stein, Seth↗
NASA NTRS1973

Satellite orbit determination

A historic account of the activities of the Satellite OD Group during the MM'71 mission is given along with an assessment of the accuracy of the determined orbit of the Mariner 9 spacecraft. Preflight study results are reviewed, and the major error sources described. Tracking and data fitting strategy actually used in the real time operations is itemized, and Deep Space Network data available for orbit fitting during the mission and the auxiliary information used by the navigation team are described. A detailed orbit fitting history of the first four revolutions of the satellite orbit of Mariner 9 is presented, with emphasis on the convergence problems and the delivered solution for the first orbit trim maneuver. Also included are a solution accuracy summary, the history of the spacecraft orbit osculating elements, the results of verifying the radio solutions with TV imaging data, and a summary of the normal points generated for the relativity experiment.

Jordan, J. F.↗
DOE OSTI2013

Applying uncertainty quantification to multiphase flow computational fluid dynamics

Multiphase computational fluid dynamics plays a major role in design and optimization of fossil fuel based reactors. There is a growing interest in accounting for the influence of uncertainties associated with physical systems to increase the reliability of computational simulation based engineering analysis. The U.S. Department of Energy's National Energy Technology Laboratory (NETL) has recently undertaken an initiative to characterize uncertainties associated with computer simulation of reacting multiphase flows encountered in energy producing systems such as a coal gasifier. The current work presents the preliminary results in applying non-intrusive parametric uncertainty quantification and propagation techniques with NETL's open-source multiphase computational fluid dynamics software MFIX. For this purpose an open-source uncertainty quantification toolkit, PSUADE developed at the Lawrence Livermore National Laboratory (LLNL) has been interfaced with MFIX software. In this study, the sources of uncertainty associated with numerical approximation and model form have been neglected, and only the model input parametric uncertainty with forward propagation has been investigated by constructing a surrogate model based on data-fitted response surface for a multiphase flow demonstration problem. Monte Carlo simulation was employed for forward propagation of the aleatory type input uncertainties. Several insights gained based on the outcome of these simulations are presented such as how inadequate characterization of uncertainties can affect the reliability of the prediction results. Also a global sensitivity study using Sobol' indices was performed to better understand the contribution of input parameters to the variability observed in response variable.

42 ENGINEERING↗
DOE OSTI2019

NMR_DIFFSIM v. 1.0

The software generates and analyzes nuclear magnetic resonance spin diffusion simulations for the purpose of measuring domain sizes or spin diffusion constants in a heterogenous sample. Its primary capabilities are: 1. It solves the spin magnetization diffusion equation to simulate the results of a spin diffusion experiment using any structural input geometry, including structure models generated by molecular dynamics or other computational or experimental methods. 2. It compares the results of simulations on an input structure to experimental data, providing a data fitting algorithm to extract physical information from the experimental data via the simulation. 3. It can provide statistical measures to compare correlations between structural models, to determine domain clustering and connectedness, and to provide goodness-of-fit measures including chord length distributions, chi-squared values, Pearson coefficients and pair correlation functions. 4. It provides output reports, data files, and movies to visualize simulation results.

Sorte, Eric↗
DOE OSTI2016

Rate-equation modelling and ensemble approach to extraction of parameters for viral infection-induced cell apoptosis and necrosis

We develop a theoretical approach that uses physiochemical kinetics modelling to describe cell population dynamics upon progression of viral infection in cell culture, which results in cell apoptosis (programmed cell death) and necrosis (direct cell death). Several model parameters necessary for computer simulation were determined by reviewing and analyzing available published experimental data. By comparing experimental data to computer modelling results, we identify the parameters that are the most sensitive to the measured system properties and allow for the best data fitting. Our model allows extraction of parameters from experimental data and also has predictive power. Using the model we describe interesting time-dependent quantities that were not directly measured in the experiment and identify correlations among the fitted parameter values. Numerical simulation of viral infection progression is done by a rate-equation approach resulting in a system of “stiff” equations, which are solved by using a novel variant of the stochastic ensemble modelling approach. The latter was originally developed for coupled chemical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Chitosan–Gelatin @ Tin (IV) Tungstatophosphate Nanocomposite Ion Exchanger: Synthesis, Characterization and Applications in Environmental Remediation

The present study reported the synthesis of novel organic–inorganic hybrid nanocomposite by incorporating tin (IV) based ion exchanger into the hybrid polymer network of chitosan and gelatin prepared under vacuum for the efficient removal of heavy metal ions and toxic dyes from an aqueous fluid. The physicochemical studies such as ion exchange capacity (IEC), chemical stability, thermal stability, pH titration and distribution behaviour studies were also carried out to determine the cation exchange behaviour of the material. The surface morphology and structural properties were studied by the techniques such as FTIR, FESEM, EDS, TEM and XRD. Distribution studies confirmed the synthesized CG/STPNC had the highest selectivity for Pb{sup 2+} ions (85.3 mL/g). Maximum adsorption of methylene blue (82%) was achieved within 240 min at 500 mg of adsorbent dose, 10 mg/L of the initial concentration of dye, pH of 7 and 30 °C of temperature. Adsorption kinetic data fitted well with pseudo-second order rate model with R{sup 2} = 0.995. The correlation value 0.95 and favourable R{sub L} = 0.21 of adsorption data suggested better fit for Langmuir adsorption. Thus the synthesized nanocomposite ion exchanger was found to be a promising cation exchanger as well as an adsorbent for heavy metal ion and dye removal from textile industrial effluents. Graphical abstract: .

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Community Data Mining Approach for Surface Complexation Database Development

This paper presents a comprehensive data-to-model workflow, including a findable, accessible, interoperable, reusable (FAIR) community sorption database (newly developed LLNL Surface Complexation/Ion Exchange (L-SCIE) database) along with a data fitting workflow to efficiently optimize surface complexation reaction constants with multiple surface complexation model (SCM) constructs. This workflow serves as a universal framework to mine, compile, and analyze large numbers of published sorption data as well as to estimate reaction constants for parameterizing reactive transport models. Here the framework includes (1) data digitization from published papers, (2) data unification including unit conversions, and (3) data-model integration and reaction constant estimation using geochemical software PHREEQC coupled with the universal parameter estimation code PEST. We demonstrate our approach using an analysis of U(VI) sorption to quartz based on a first L-SCIE implementation, concluding that a multisite SCM construct with carbonate surface species yielded the best fit to community data. Surface complexation reaction constants extracted from this approach captured all available sorption data available in the literature and provided insight into previously published reaction constants and surface complexation model constructs. The L-SCIE sorption database presented herein allows for automating this approach across a wide range of metals and minerals and implementing novel machine learning approaches to reactive transport in the future.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2015

Incorporating Cancer Stem Cells in Radiation Therapy Treatment Response Modeling and the Implication in Glioblastoma Multiforme Treatment Resistance

Purpose: To perform a preliminary exploration with a simplistic mathematical cancer stem cell (CSC) interaction model to determine whether the tumor-intrinsic heterogeneity and dynamic equilibrium between CSCs and differentiated cancer cells (DCCs) can better explain radiation therapy treatment response with a dual-compartment linear-quadratic (DLQ) model. Methods and Materials: The radiosensitivity parameters of CSCs and DCCs for cancer cell lines including glioblastoma multiforme (GBM), non–small cell lung cancer, melanoma, osteosarcoma, and prostate, cervical, and breast cancer were determined by performing robust least-square fitting using the DLQ model on published clonogenic survival data. Fitting performance was compared with the single-compartment LQ (SLQ) and universal survival curve models. The fitting results were then used in an ordinary differential equation describing the kinetics of DCCs and CSCs in response to 2- to 14.3-Gy fractionated treatments. The total dose to achieve tumor control and the fraction size that achieved the least normal biological equivalent dose were calculated. Results: Smaller cell survival fitting errors were observed using DLQ, with the exception of melanoma, which had a low α/β = 0.16 in SLQ. Ordinary differential equation simulation indicated lower normal tissue biological equivalent dose to achieve the same tumor control with a hypofractionated approach for 4 cell lines for the DLQ model, in contrast to SLQ, which favored 2 Gy per fraction for all cells except melanoma. The DLQ model indicated greater tumor radioresistance than SLQ, but the radioresistance was overcome by hypofractionation, other than the GBM cells, which responded poorly to all fractionations. Conclusion: The distinct radiosensitivity and dynamics between CSCs and DCCs in radiation therapy response could perhaps be one possible explanation for the heterogeneous intertumor response to hypofractionation and in some cases superior outcome from stereotactic ablative radiation therapy. The DLQ model also predicted the remarkable GBM radioresistance, a result that is highly consistent with clinical observations. The radioresistance putatively stemmed from accelerated DCC regrowth that rapidly restored compartmental equilibrium between CSCs and DCCs.

62 RADIOLOGY AND NUCLEAR MEDICINE↗