Science.gov

Sample records for nonlinear least-squares fitting

  1. On Least Squares Fitting Nonlinear Submodels.

    ERIC Educational Resources Information Center

    Bechtel, Gordon G.

    Three simplifying conditions are given for obtaining least squares (LS) estimates for a nonlinear submodel of a linear model. If these are satisfied, and if the subset of nonlinear parameters may be LS fit to the corresponding LS estimates of the linear model, then one attains the desired LS estimates for the entire submodel. Two illustrative…

  2. AKLSQF - LEAST SQUARES CURVE FITTING

    NASA Technical Reports Server (NTRS)

    Kantak, A. V.

    1994-01-01

    The Least Squares Curve Fitting program, AKLSQF, computes the polynomial which will least square fit uniformly spaced data easily and efficiently. The program allows the user to specify the tolerable least squares error in the fitting or allows the user to specify the polynomial degree. In both cases AKLSQF returns the polynomial and the actual least squares fit error incurred in the operation. The data may be supplied to the routine either by direct keyboard entry or via a file. AKLSQF produces the least squares polynomial in two steps. First, the data points are least squares fitted using the orthogonal factorial polynomials. The result is then reduced to a regular polynomial using Sterling numbers of the first kind. If an error tolerance is specified, the program starts with a polynomial of degree 1 and computes the least squares fit error. The degree of the polynomial used for fitting is then increased successively until the error criterion specified by the user is met. At every step the polynomial as well as the least squares fitting error is printed to the screen. In general, the program can produce a curve fitting up to a 100 degree polynomial. All computations in the program are carried out under Double Precision format for real numbers and under long integer format for integers to provide the maximum accuracy possible. AKLSQF was written for an IBM PC X/AT or compatible using Microsoft's Quick Basic compiler. It has been implemented under DOS 3.2.1 using 23K of RAM. AKLSQF was developed in 1989.

  3. Weighted Least Squares Fitting Using Ordinary Least Squares Algorithms.

    ERIC Educational Resources Information Center

    Kiers, Henk A. L.

    1997-01-01

    A general approach for fitting a model to a data matrix by weighted least squares (WLS) is studied. The approach consists of iteratively performing steps of existing algorithms for ordinary least squares fitting of the same model and is based on maximizing a function that majorizes WLS loss function. (Author/SLD)

  4. Deming's General Least Square Fitting

    Energy Science and Technology Software Center (ESTSC)

    1992-02-18

    DEM4-26 is a generalized least square fitting program based on Deming''s method. Functions built into the program for fitting include linear, quadratic, cubic, power, Howard''s, exponential, and Gaussian; others can easily be added. The program has the following capabilities: (1) entry, editing, and saving of data; (2) fitting of any of the built-in functions or of a user-supplied function; (3) plotting the data and fitted function on the display screen, with error limits if requested,more » and with the option of copying the plot to the printer; (4) interpolation of x or y values from the fitted curve with error estimates based on error limits selected by the user; and (5) plotting the residuals between the y data values and the fitted curve, with the option of copying the plot to the printer. If the plot is to be copied to a printer, GRAPHICS should be called from the operating system disk before the BASIC interpreter is loaded.« less

  5. Nonlinear least squares and regularization

    SciTech Connect

    Berryman, J.G.

    1996-04-01

    A problem frequently encountered in the earth sciences requires deducing physical parameters of the system of interest from measurements of some other (hopefully) closely related physical quantity. The obvious example in seismology (either surface reflection seismology or crosswell seismic tomography) is the use of measurements of sound wave traveltime to deduce wavespeed distribution in the earth and then subsequently to infer the values of other physical quantities of interest such as porosity, water or oil saturation, permeability, etc. The author presents and discusses some general ideas about iterative nonlinear output least-squares methods. The main result is that, if it is possible to do forward modeling on a physical problem in a way that permits the output (i.e., the predicted values of some physical parameter that could be measured) and the first derivative of the same output with respect to the model parameters (whatever they may be) to be calculated numerically, then it is possible (at least in principle) to solve the inverse problem using the method described. The main trick learned in this analysis comes from the realization that the steps in the model updates may have to be quite small in some cases for the implied guarantees of convergence to be realized.

  6. Lmfit: Non-Linear Least-Square Minimization and Curve-Fitting for Python

    NASA Astrophysics Data System (ADS)

    Newville, Matthew; Stensitzki, Till; Allen, Daniel B.; Rawlik, Michal; Ingargiola, Antonino; Nelson, Andrew

    2016-06-01

    Lmfit provides a high-level interface to non-linear optimization and curve fitting problems for Python. Lmfit builds on and extends many of the optimization algorithm of scipy.optimize, especially the Levenberg-Marquardt method from optimize.leastsq. Its enhancements to optimization and data fitting problems include using Parameter objects instead of plain floats as variables, the ability to easily change fitting algorithms, and improved estimation of confidence intervals and curve-fitting with the Model class. Lmfit includes many pre-built models for common lineshapes.

  7. Estimating errors in least-squares fitting

    NASA Technical Reports Server (NTRS)

    Richter, P. H.

    1995-01-01

    While least-squares fitting procedures are commonly used in data analysis and are extensively discussed in the literature devoted to this subject, the proper assessment of errors resulting from such fits has received relatively little attention. The present work considers statistical errors in the fitted parameters, as well as in the values of the fitted function itself, resulting from random errors in the data. Expressions are derived for the standard error of the fit, as a function of the independent variable, for the general nonlinear and linear fitting problems. Additionally, closed-form expressions are derived for some examples commonly encountered in the scientific and engineering fields, namely ordinary polynomial and Gaussian fitting functions. These results have direct application to the assessment of the antenna gain and system temperature characteristics, in addition to a broad range of problems in data analysis. The effects of the nature of the data and the choice of fitting function on the ability to accurately model the system under study are discussed, and some general rules are deduced to assist workers intent on maximizing the amount of information obtained form a given set of measurements.

  8. BLS: Box-fitting Least Squares

    NASA Astrophysics Data System (ADS)

    Kovács, G.; Zucker, S.; Mazeh, T.

    2016-07-01

    BLS (Box-fitting Least Squares) is a box-fitting algorithm that analyzes stellar photometric time series to search for periodic transits of extrasolar planets. It searches for signals characterized by a periodic alternation between two discrete levels, with much less time spent at the lower level.

  9. Quantitative Evaluation of Cross-Peak Volumes in Multidimensional Spectra by Nonlinear-Least-Squares Curve Fitting

    NASA Astrophysics Data System (ADS)

    Sze, K. H.; Barsukov, I. L.; Roberts, G. C. K.

    A procedure for quantitative evaluation of cross-peak volumes in spectra of any order of dimensions is described; this is based on a generalized algorithm for combining appropriate one-dimensional integrals obtained by nonlinear-least-squares curve-fitting techniques. This procedure is embodied in a program, NDVOL, which has three modes of operation: a fully automatic mode, a manual mode for interactive selection of fitting parameters, and a fast reintegration mode. The procedures used in the NDVOL program to obtain accurate volumes for overlapping cross peaks are illustrated using various simulated overlapping cross-peak patterns. The precision and accuracy of the estimates of cross-peak volumes obtained by application of the program to these simulated cross peaks and to a back-calculated 2D NOESY spectrum of dihydrofolate reductase are presented. Examples are shown of the use of the program with real 2D and 3D data. It is shown that the program is able to provide excellent estimates of volume even for seriously overlapping cross peaks with minimal intervention by the user.

  10. The 4850 cm^{-1} Spectral Region of CO_2: Constrained Multispectrum Nonlinear Least Squares Fitting Including Line Mixing, Speed Dependent Line Profiles and Fermi Resonance

    NASA Astrophysics Data System (ADS)

    Benner, D. Chris; Devi, V. Malathy; Nugent, Emily; Brown, Linda R.; Miller, Charles E.; Toth, Robert A.; Sung, Keeyoon

    2009-06-01

    Room temperature spectra of carbon dioxide were obtained with the Fourier transform spectrometers at the National Solar Observatory's McMath-Pierce telescope and at the Jet Propulsion Laboratory. The multispectrum nonlinear least squares fitting technique is being used to derive accurate spectral line parameters for the strongest CO_2 bands in the 4700-4930 cm^{-1} spectral region. Positions of the spectral lines were constrained to their quantum mechanical relationships, and the rovibrational constants were derived directly from the fit. Similarly, the intensities of the lines within each of the rovibrational bands were constrained to their quantum mechanical relationships, and the band strength and Herman-Wallis coefficients were derived directly from the fit. These constraints even include a pair of interacting bands with the interaction coefficient derived directly using both the positions and intensities of the spectral lines. Room temperature self and air Lorentz halfwidth and pressure induced line shift coefficients are measured for most lines. Constraints upon the positions improve measurement of pressure-induced shifts, and constraints on the intensities improve the measurement of the Lorentz halfwidths. Line mixing and speed dependent line shapes are also required and characterized. D. Chris Benner, C.P. Rinsland, V. Malathy Devi, M.A.H. Smith, and D. Atkins, J. Quant. Spectrosc. Radiat. Transfer 53, 705-721 (1995)

  11. A Genetic Algorithm Approach to Nonlinear Least Squares Estimation

    ERIC Educational Resources Information Center

    Olinsky, Alan D.; Quinn, John T.; Mangiameli, Paul M.; Chen, Shaw K.

    2004-01-01

    A common type of problem encountered in mathematics is optimizing nonlinear functions. Many popular algorithms that are currently available for finding nonlinear least squares estimators, a special class of nonlinear problems, are sometimes inadequate. They might not converge to an optimal value, or if they do, it could be to a local rather than…

  12. Multisplitting for linear, least squares and nonlinear problems

    SciTech Connect

    Renaut, R.

    1996-12-31

    In earlier work, presented at the 1994 Iterative Methods meeting, a multisplitting (MS) method of block relaxation type was utilized for the solution of the least squares problem, and nonlinear unconstrained problems. This talk will focus on recent developments of the general approach and represents joint work both with Andreas Frommer, University of Wupertal for the linear problems and with Hans Mittelmann, Arizona State University for the nonlinear problems.

  13. Faraday rotation data analysis with least-squares elliptical fitting

    NASA Astrophysics Data System (ADS)

    White, Adam D.; McHale, G. Brent; Goerz, David A.; Speer, Ron D.

    2010-10-01

    A method of analyzing Faraday rotation data from pulsed magnetic field measurements is described. The method uses direct least-squares elliptical fitting to measured data. The least-squares fit conic parameters are used to rotate, translate, and rescale the measured data. Interpretation of the transformed data provides improved accuracy and time-resolution characteristics compared with many existing methods of analyzing Faraday rotation data. The method is especially useful when linear birefringence is present at the input or output of the sensing medium, or when the relative angle of the polarizers used in analysis is not aligned with precision; under these circumstances the method is shown to return the analytically correct input signal. The method may be pertinent to other applications where analysis of Lissajous figures is required, such as the velocity interferometer system for any reflector (VISAR) diagnostics. The entire algorithm is fully automated and requires no user interaction. An example of algorithm execution is shown, using data from a fiber-based Faraday rotation sensor on a capacitive discharge experiment.

  14. Kernel Partial Least Squares for Nonlinear Regression and Discrimination

    NASA Technical Reports Server (NTRS)

    Rosipal, Roman; Clancy, Daniel (Technical Monitor)

    2002-01-01

    This paper summarizes recent results on applying the method of partial least squares (PLS) in a reproducing kernel Hilbert space (RKHS). A previously proposed kernel PLS regression model was proven to be competitive with other regularized regression methods in RKHS. The family of nonlinear kernel-based PLS models is extended by considering the kernel PLS method for discrimination. Theoretical and experimental results on a two-class discrimination problem indicate usefulness of the method.

  15. SENSOP: A Derivative-Free Solver for Nonlinear Least Squares with Sensitivity Scaling

    PubMed Central

    Chan, I.S.; Goldstein, A.A.; Bassingthwaighte, J.B.

    2010-01-01

    Nonlinear least squares optimization is used most often in fitting a complex model to a set of data. An ordinary nonlinear least squares optimizer assumes a constant variance for all the data points. This paper presents SENSOP, a weighted nonlinear least squares optimizer, which is designed for fitting a model to a set of data where the variance may or may not be constant. It uses a variant of the Levenberg–Marquardt method to calculate the direction and the length of the step change in the parameter vector. The method for estimating appropriate weighting functions applies generally to 1-dimensional signals and can be used for higher dimensional signals. Sets of multiple tracer outflow dilution curves present special problems because the data encompass three to four orders of magnitude; a fractional power function provides appropriate weighting giving success in parameter estimation despite the wide range. PMID:8116914

  16. Frequency domain analysis and synthesis of lumped parameter systems using nonlinear least squares techniques

    NASA Technical Reports Server (NTRS)

    Hays, J. R.

    1969-01-01

    Lumped parametric system models are simplified and computationally advantageous in the frequency domain of linear systems. Nonlinear least squares computer program finds the least square best estimate for any number of parameters in an arbitrarily complicated model.

  17. STRITERFIT, a least-squares pharmacokinetic curve-fitting package using a programmable calculator.

    PubMed

    Thornhill, D P; Schwerzel, E

    1985-05-01

    A program is described that permits iterative least-squares nonlinear regression fitting of polyexponential curves using the Hewlett Packard HP 41 CV programmable calculator. The program enables the analysis of pharmacokinetic drug level profiles with a high degree of precision. Up to 15 data pairs can be used, and initial estimates of curve parameters are obtained with a stripping procedure. Up to four exponential terms can be accommodated by the program, and there is the option of weighting data according to their reciprocals. Initial slopes cannot be forced through zero. The program may be interrupted at any time in order to examine convergence. PMID:3839530

  18. Assessing Fit and Dimensionality in Least Squares Metric Multidimensional Scaling Using Akaike's Information Criterion

    ERIC Educational Resources Information Center

    Ding, Cody S.; Davison, Mark L.

    2010-01-01

    Akaike's information criterion is suggested as a tool for evaluating fit and dimensionality in metric multidimensional scaling that uses least squares methods of estimation. This criterion combines the least squares loss function with the number of estimated parameters. Numerical examples are presented. The results from analyses of both simulation…

  19. Iterative least-squares fitting programs in pharmacokinetics for a programmable handheld calculator.

    PubMed

    Messori, A; Donati-Cori, G; Tendi, E

    1983-10-01

    Programs that perform a nonlinear least-squares fit to data conforming to one-compartment oral or two-compartment intravenous pharmacokinetic models are described. The programs are designed for use on a Hewlett-Packard HP-41 CV programmable calculator equipped with an extended-functions module and one or two extended-memory modules. Initial estimates of variables in the model are calculated by the method of residuals and then iteratively improved by the use of the Gauss-Newton algorithm as modified by Hartley. This modification minimizes convergence problems. The iterative-fitting procedure includes a routine for estimation of lag time for the one-compartment oral model. Clinical applications of the programs are illustrated using previously published data. Programming steps and user instructions are listed. The programs provide an efficient and inexpensive method of estimating pharmacokinetic variables. PMID:6688925

  20. Using R^2 to compare least-squares fit models: When it must fail

    Technology Transfer Automated Retrieval System (TEKTRAN)

    R^2 can be used correctly to select from among competing least-squares fit models when the data are fitted in common form and with common weighting. However, then R^2 comparisons become equivalent to comparisons of the estimated fit variance s^2 in unweighted fitting, or of the reduced chi-square in...

  1. The Recovery of Weak Impulsive Signals Based on Stochastic Resonance and Moving Least Squares Fitting

    PubMed Central

    Jiang, Kuosheng.; Xu, Guanghua.; Liang, Lin.; Tao, Tangfei.; Gu, Fengshou.

    2014-01-01

    In this paper a stochastic resonance (SR)-based method for recovering weak impulsive signals is developed for quantitative diagnosis of faults in rotating machinery. It was shown in theory that weak impulsive signals follow the mechanism of SR, but the SR produces a nonlinear distortion of the shape of the impulsive signal. To eliminate the distortion a moving least squares fitting method is introduced to reconstruct the signal from the output of the SR process. This proposed method is verified by comparing its detection results with that of a morphological filter based on both simulated and experimental signals. The experimental results show that the background noise is suppressed effectively and the key features of impulsive signals are reconstructed with a good degree of accuracy, which leads to an accurate diagnosis of faults in roller bearings in a run-to failure test. PMID:25076220

  2. Characterization of Titan 3-D acoustic pressure spectra by least-squares fit to theoretical model

    NASA Astrophysics Data System (ADS)

    Hartnett, E. B.; Carleen, E.

    1980-01-01

    A theoretical model for the acoustic spectra of undeflected rocket plumes is fitted to computed spectra of a Titan III-D at varying times after ignition, by a least-squares method. Tests for the goodness of the fit are made.

  3. Parameter identification of Jiles-Atherton model with nonlinear least-square method

    NASA Astrophysics Data System (ADS)

    Kis, Péter; Iványi, Amália

    2004-01-01

    A new method to the parameter identification of the widely used scalar Jiles-Atherton (J-A) model of hysteresis is detailed in this paper. The extended J-A model is also investigated including the eddy-current and the anomalous loss terms, which are taken into account by modeling the frequency dependence of the hysteresis. The five parameters of the classical J-A model can be determined from low-frequency hysteresis measurement. At higher frequency the effect of the eddy currents is not negligible, the J-A model must be extended. The loss of the hysteresis characteristics and the coercitive field are increasing with the frequency. Nonlinear least-squares method is used for parameter fitting of classical and extended J-A model, as well. The curve fitting is executed automatically based on the initial parameters and the measured data.

  4. Constrained hierarchical least square nonlinear equation solvers. [for indefinite stiffness and large structural deformations

    NASA Technical Reports Server (NTRS)

    Padovan, J.; Lackney, J.

    1986-01-01

    The current paper develops a constrained hierarchical least square nonlinear equation solver. The procedure can handle the response behavior of systems which possess indefinite tangent stiffness characteristics. Due to the generality of the scheme, this can be achieved at various hierarchical application levels. For instance, in the case of finite element simulations, various combinations of either degree of freedom, nodal, elemental, substructural, and global level iterations are possible. Overall, this enables a solution methodology which is highly stable and storage efficient. To demonstrate the capability of the constrained hierarchical least square methodology, benchmarking examples are presented which treat structure exhibiting highly nonlinear pre- and postbuckling behavior wherein several indefinite stiffness transitions occur.

  5. Optimal Knot Selection for Least-squares Fitting of Noisy Data with Spline Functions

    SciTech Connect

    Jerome Blair

    2008-05-15

    An automatic data-smoothing algorithm for data from digital oscilloscopes is described. The algorithm adjusts the bandwidth of the filtering as a function of time to provide minimum mean squared error at each time. It produces an estimate of the root-mean-square error as a function of time and does so without any statistical assumptions about the unknown signal. The algorithm is based on least-squares fitting to the data of cubic spline functions.

  6. A method for obtaining a least squares fit of a hyperplane to uncertain data

    SciTech Connect

    Reister, D.B.; Morris, M.D.

    1994-05-01

    For many least squares problems, the uncertainty is in one of the variables [for example, y = f(x) or z = f(x,y)]. However, for some problems, the uncertainty is in the geometric transformation from measured data to Cartesian coordinates and all of the calculated variables are uncertain. When we seek the best least squares fit of a hyperplane to the data, we obtain an over determined system (we have n + l equations to determine n unknowns). By neglecting one of the equations at a time, we can obtain n + l different solutions for the unknown parameters. However, we cannot average the n + l hyperplanes to obtain a single best estimate. To obtain a solution without neglecting any of the equations, we solve an eigenvalue problem and use the eigenvector associated with the smallest eigenvalue to determine the unknown parameters. We have performed numerical experiments that compare our eigenvalue method to the approach of neglecting one equation at a time.

  7. A new algorithm for constrained nonlinear least-squares problems, part 1

    NASA Technical Reports Server (NTRS)

    Hanson, R. J.; Krogh, F. T.

    1983-01-01

    A Gauss-Newton algorithm is presented for solving nonlinear least squares problems. The problem statement may include simple bounds or more general constraints on the unknowns. The algorithm uses a trust region that allows the objective function to increase with logic for retreating to best values. The computations for the linear problem are done using a least squares system solver that allows for simple bounds and linear constraints. The trust region limits are defined by a box around the current point. In its current form the algorithm is effective only for problems with small residuals, linear constraints and dense Jacobian matrices. Results on a set of test problems are encouraging.

  8. On the Least-Squares Fitting of Correlated Data: a Priorivs a PosterioriWeighting

    NASA Astrophysics Data System (ADS)

    Tellinghuisen, Joel

    1996-10-01

    One of the methods in common use for analyzing large data sets is a two-step procedure, in which subsets of the full data are first least-squares fitted to a preliminary set of parameters, and the latter are subsequently merged to yield the final parameters. The second step of this procedure is properly a correlated least-squares fit and requires the variance-covariance matrices from the first step to construct the weight matrix for the merge. There is, however, an ambiguity concerning the manner in which the first-step variance-covariance matrices are assessed, which leads to different statistical properties for the quantities determined in the merge. The issue is one ofa priorivsa posterioriassessment of weights, which is an application of what was originally calledinternalvsexternal consistencyby Birge [Phys. Rev.40,207-227 (1932)] and Deming ("Statistical Adjustment of Data." Dover, New York, 1964). In the present work the simplest case of a merge fit-that of an average as obtained from a global fit vs a two-step fit of partitioned data-is used to illustrate that only in the case of a priori weighting do the results have the usually expected and desired statistical properties: normal distributions for residuals,tdistributions for parameters assessed a posteriori, and χ2distributions for variances.

  9. Theoretic Fit and Empirical Fit: The Performance of Maximum Likelihood versus Generalized Least Squares Estimation in Structural Equation Models.

    ERIC Educational Resources Information Center

    Olsson, Ulf Henning; Troye, Sigurd Villads; Howell, Roy D.

    1999-01-01

    Used simulation to compare the ability of maximum likelihood (ML) and generalized least-squares (GLS) estimation to provide theoretic fit in models that are parsimonious representations of a true model. The better empirical fit obtained for GLS, compared with ML, was obtained at the cost of lower theoretic fit. (Author/SLD)

  10. Optimization of Active Muscle Force-Length Models Using Least Squares Curve Fitting.

    PubMed

    Mohammed, Goran Abdulrahman; Hou, Ming

    2016-03-01

    The objective of this paper is to propose an asymmetric Gaussian function as an alternative to the existing active force-length models, and to optimize this model along with several other existing models by using the least squares curve fitting method. The minimal set of coefficients is identified for each of these models to facilitate the least squares curve fitting. Sarcomere simulated data and one set of rabbits extensor digitorum II experimental data are used to illustrate optimal curve fitting of the selected force-length functions. The results shows that all the curves fit reasonably well with the simulated and experimental data, while the Gordon-Huxley-Julian model and asymmetric Gaussian function are better than other functions in terms of statistical test scores root mean squared error and R-squared. However, the differences in RMSE scores are insignificant (0.3-6%) for simulated data and (0.2-5%) for experimental data. The proposed asymmetric Gaussian model and the method of parametrization of this and the other force-length models mentioned above can be used in the studies on active force-length relationships of skeletal muscles that generate forces to cause movements of human and animal bodies. PMID:26276984

  11. An Alternating Least Squares Algorithm for Fitting the Two- and Three-Way DEDICOM Model and the IDIOSCAL Model.

    ERIC Educational Resources Information Center

    Kiers, Henk A. L.

    1989-01-01

    An alternating least squares algorithm is offered for fitting the DEcomposition into DIrectional COMponents (DEDICOM) model for representing asymmetric relations among a set of objects via a set of coordinates for the objects on a limited number of dimensions. An algorithm is presented for fitting the IDIOSCAL model in the least squares sense.…

  12. LOGISTIC FUNCTION PROFILE FIT: A least-squares program for fitting interface profiles to an extended logistic function

    SciTech Connect

    Kirchhoff, William H.

    2012-09-15

    The extended logistic function provides a physically reasonable description of interfaces such as depth profiles or line scans of surface topological or compositional features. It describes these interfaces with the minimum number of parameters, namely, position, width, and asymmetry. Logistic Function Profile Fit (LFPF) is a robust, least-squares fitting program in which the nonlinear extended logistic function is linearized by a Taylor series expansion (equivalent to a Newton-Raphson approach) with no apparent introduction of bias in the analysis. The program provides reliable confidence limits for the parameters when systematic errors are minimal and provides a display of the residuals from the fit for the detection of systematic errors. The program will aid researchers in applying ASTM E1636-10, 'Standard practice for analytically describing sputter-depth-profile and linescan-profile data by an extended logistic function,' and may also prove useful in applying ISO 18516: 2006, 'Surface chemical analysis-Auger electron spectroscopy and x-ray photoelectron spectroscopy-determination of lateral resolution.' Examples are given of LFPF fits to a secondary ion mass spectrometry depth profile, an Auger surface line scan, and synthetic data generated to exhibit known systematic errors for examining the significance of such errors to the extrapolation of partial profiles.

  13. Error Estimates Derived from the Data for Least-Squares Spline Fitting

    SciTech Connect

    Jerome Blair

    2007-06-25

    The use of least-squares fitting by cubic splines for the purpose of noise reduction in measured data is studied. Splines with variable mesh size are considered. The error, the difference between the input signal and its estimate, is divided into two sources: the R-error, which depends only on the noise and increases with decreasing mesh size, and the Ferror, which depends only on the signal and decreases with decreasing mesh size. The estimation of both errors as a function of time is demonstrated. The R-error estimation requires knowledge of the statistics of the noise and uses well-known methods. The primary contribution of the paper is a method for estimating the F-error that requires no prior knowledge of the signal except that it has four derivatives. It is calculated from the difference between two different spline fits to the data and is illustrated with Monte Carlo simulations and with an example.

  14. The derivation of vector magnetic fields from Stokes profiles - Integral versus least squares fitting techniques

    NASA Technical Reports Server (NTRS)

    Ronan, R. S.; Mickey, D. L.; Orrall, F. Q.

    1987-01-01

    The results of two methods for deriving photospheric vector magnetic fields from the Zeeman effect, as observed in the Fe I line at 6302.5 A at high spectral resolution (45 mA), are compared. The first method does not take magnetooptical effects into account, but determines the vector magnetic field from the integral properties of the Stokes profiles. The second method is an iterative least-squares fitting technique which fits the observed Stokes profiles to the profiles predicted by the Unno-Rachkovsky solution to the radiative transfer equation. For sunspot fields above about 1500 gauss, the two methods are found to agree in derived azimuthal and inclination angles to within about + or - 20 deg.

  15. Phase aberration compensation of digital holographic microscopy based on least squares surface fitting

    NASA Astrophysics Data System (ADS)

    Di, Jianglei; Zhao, Jianlin; Sun, Weiwei; Jiang, Hongzhen; Yan, Xiaobo

    2009-10-01

    Digital holographic microscopy allows the numerical reconstruction of the complex wavefront of samples, especially biological samples such as living cells. In digital holographic microscopy, a microscope objective is introduced to improve the transverse resolution of the sample; however a phase aberration in the object wavefront is also brought along, which will affect the phase distribution of the reconstructed image. We propose here a numerical method to compensate for the phase aberration of thin transparent objects with a single hologram. The least squares surface fitting with points number less than the matrix of the original hologram is performed on the unwrapped phase distribution to remove the unwanted wavefront curvature. The proposed method is demonstrated with the samples of the cicada wings and epidermal cells of garlic, and the experimental results are consistent with that of the double exposure method.

  16. Metafitting: Weight optimization for least-squares fitting of PTTI data

    NASA Technical Reports Server (NTRS)

    Douglas, Rob J.; Boulanger, J.-S.

    1995-01-01

    For precise time intercomparisons between a master frequency standard and a slave time scale, we have found it useful to quantitatively compare different fitting strategies by examining the standard uncertainty in time or average frequency. It is particularly useful when designing procedures which use intermittent intercomparisons, with some parameterized fit used to interpolate or extrapolate from the calibrating intercomparisons. We use the term 'metafitting' for the choices that are made before a fitting procedure is operationally adopted. We present methods for calculating the standard uncertainty for general, weighted least-squares fits and a method for optimizing these weights for a general noise model suitable for many PTTI applications. We present the results of the metafitting of procedures for the use of a regular schedule of (hypothetical) high-accuracy frequency calibration of a maser time scale. We have identified a cumulative series of improvements that give a significant reduction of the expected standard uncertainty, compared to the simplest procedure of resetting the maser synthesizer after each calibration. The metafitting improvements presented include the optimum choice of weights for the calibration runs, optimized over a period of a week or 10 days.

  17. [Compensation-fitting extraction of dynamic spectrum based on least squares method].

    PubMed

    Lin, Ling; Wu, Ruo-Nan; Li, Yong-Cheng; Zhou, Mei; Li, Gang

    2014-07-01

    Extraction method for dynamic spectrum (DS) with a high signal to noise ratio is a key to achieving high-precision noninvasive detection of blood components. In order to further improve the accuracy and speed of DS extraction, linear similarity between photoelectric plethysmographys (PPG) at each two different wavelengths was analyzed in principle, and an experimental verification was conducted. Based on this property, the method of compensation-fitting extraction was proposed. Firstly, the baseline of PPG at each wavelength is estimated and compensated using single-period sampling average, which would remove the effect of baseline drift caused by motion artifact. Secondly, the slope of least squares fitting between each single-wavelength PPG and full-wavelength averaged PPG is acquired to construct DS, which would significantly suppress random noise. Contrast experiments were conducted on 25 samples in NIR wave band and Vis wave band respectively. Flatness and processing time of DS using compensation-fitting extraction were compared with that using single-trial estimation. In NIR band, the average variance using compensation-fitting estimation was 69.0% of that using single-trial estimation, and in Vis band it was 57.4%, which shows that the flatness of DS is steadily improved. In NIR band, the data processing time using compensation-fitting extraction could be reduced to 10% of that using single-trial estimation, and in Vis band it was 20%, which shows that the time for data processing is significantly reduced. Experimental results show that, compared with single-trial estimation method, dynamic spectrum compensation-fitting extraction could steadily improve the signal to noise ratio of DS, significantly improve estimation quality, reduce data processing time, and simplify procedure. Therefore, this new method is expected to promote the development of noninvasive blood components measurement. PMID:25269319

  18. AVIRIS study of Death Valley evaporite deposits using least-squares band-fitting methods

    NASA Technical Reports Server (NTRS)

    Crowley, J. K.; Clark, R. N.

    1992-01-01

    Minerals found in playa evaporite deposits reflect the chemically diverse origins of ground waters in arid regions. Recently, it was discovered that many playa minerals exhibit diagnostic visible and near-infrared (0.4-2.5 micron) absorption bands that provide a remote sensing basis for observing important compositional details of desert ground water systems. The study of such systems is relevant to understanding solute acquisition, transport, and fractionation processes that are active in the subsurface. Observations of playa evaporites may also be useful for monitoring the hydrologic response of desert basins to changing climatic conditions on regional and global scales. Ongoing work using Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) data to map evaporite minerals in the Death Valley salt pan is described. The AVIRIS data point to differences in inflow water chemistry in different parts of the Death Valley playa system and have led to the discovery of at least two new North American mineral occurrences. Seven segments of AVIRIS data were acquired over Death Valley on 31 July 1990, and were calibrated to reflectance by using the spectrum of a uniform area of alluvium near the salt pan. The calibrated data were subsequently analyzed by using least-squares spectral band-fitting methods, first described by Clark and others. In the band-fitting procedure, AVIRIS spectra are fit compared over selected wavelength intervals to a series of library reference spectra. Output images showing the degree of fit, band depth, and fit times the band depth are generated for each reference spectrum. The reference spectra used in the study included laboratory data for 35 pure evaporite spectra extracted from the AVIRIS image cube. Additional details of the band-fitting technique are provided by Clark and others elsewhere in this volume.

  19. Numerical solution of a nonlinear least squares problem in digital breast tomosynthesis

    NASA Astrophysics Data System (ADS)

    Landi, G.; Loli Piccolomini, E.; Nagy, J. G.

    2015-11-01

    In digital tomosynthesis imaging, multiple projections of an object are obtained along a small range of different incident angles in order to reconstruct a pseudo-3D representation (i.e., a set of 2D slices) of the object. In this paper we describe some mathematical models for polyenergetic digital breast tomosynthesis image reconstruction that explicitly takes into account various materials composing the object and the polyenergetic nature of the x-ray beam. A polyenergetic model helps to reduce beam hardening artifacts, but the disadvantage is that it requires solving a large-scale nonlinear ill-posed inverse problem. We formulate the image reconstruction process (i.e., the method to solve the ill-posed inverse problem) in a nonlinear least squares framework, and use a Levenberg-Marquardt scheme to solve it. Some implementation details are discussed, and numerical experiments are provided to illustrate the performance of the methods.

  20. Determination of glucose concentration based on pulsed laser induced photoacoustic technique and least square fitting algorithm

    NASA Astrophysics Data System (ADS)

    Ren, Zhong; Liu, Guodong; Huang, Zhen

    2015-08-01

    In this paper, a noninvasive glucose concentration monitoring setup based on the photoacoustic technique was established. In this setup, a 532nm pumped Q switched Nd: YAG tunable pulsed laser with repetition rate of 20Hz was used as the photoacoustic excitation light source, and a ultrasonic transducer with central response frequency of 9.55MHz was used as the detector of the photoacoustic signal of glucose. As the preliminary exploration of the blood glucose concentration, a series of in vitro photoacoustic monitoring of glucose aqueous solutions by using the established photoacoustic setup were performed. The photoacoustic peak-to-peak values of different concentrations of glucose aqueous solutions induced by the pulsed laser with output wavelength of 1300nm to 2300nm in interval of 10nm were obtained with the average times of 512. The differential spectral and the first order derivative spectral method were used to get the characteristic wavelengths. For the characteristic wavelengths of glucose, the least square fitting algorithm was used to establish the relationship between the glucose concentrations and photoacoustic peak-to-peak values. The characteristic wavelengths and the predicted concentrations of glucose solution were obtained. Experimental results demonstrated that the prediction effect of characteristic wavelengths of 1410nm and 1510nm were better than others, and this photoacoustic setup and analysis method had a certain potential value in the monitoring of the blood glucose concentration.

  1. Comparison and Analysis of Nonlinear Least Squares Methods for Vision Based Navigation (vbn) Algorithms

    NASA Astrophysics Data System (ADS)

    Sheta, B.; Elhabiby, M.; Sheimy, N.

    2012-07-01

    A robust scale and rotation invariant image matching algorithm is vital for the Visual Based Navigation (VBN) of aerial vehicles, where matches between an existing geo-referenced database images and the real-time captured images are used to georeference (i.e. six transformation parameters - three rotation and three translation) the real-time captured image from the UAV through the collinearity equations. The georeferencing information is then used in aiding the INS integration Kalman filter as Coordinate UPdaTe (CUPT). It is critical for the collinearity equations to use the proper optimization algorithm to ensure accurate and fast convergence for georeferencing parameters with the minimum required conjugate points necessary for convergence. Fast convergence to a global minimum will require non-linear approach to overcome the high degree of non-linearity that will exist in case of having large oblique images (i.e. large rotation angles).The main objective of this paper is investigating the estimation of the georeferencing parameters necessary for VBN of aerial vehicles in case of having large values of the rotational angles, which will lead to non-linearity of the estimation model. In this case, traditional least squares approaches will fail to estimate the georeferencing parameters, because of the expected non-linearity of the mathematical model. Five different nonlinear least squares methods are presented for estimating the transformation parameters. Four gradient based nonlinear least squares methods (Trust region, Trust region dogleg algorithm, Levenberg-Marquardt, and Quasi-Newton line search method) and one non-gradient method (Nelder-Mead simplex direct search) is employed for the six transformation parameters estimation process. The research was done on simulated data and the results showed that the Nelder-Mead method has failed because of its dependency on the objective function without any derivative information. Although, the tested gradient methods

  2. Analysis of magnetic measurement data by least squares fit to series expansion solution of 3-D Laplace equation

    SciTech Connect

    Blumberg, L.N.

    1992-03-01

    The authors have analyzed simulated magnetic measurements data for the SXLS bending magnet in a plane perpendicular to the reference axis at the magnet midpoint by fitting the data to an expansion solution of the 3-dimensional Laplace equation in curvilinear coordinates as proposed by Brown and Servranckx. The method of least squares is used to evaluate the expansion coefficients and their uncertainties, and compared to results from an FFT fit of 128 simulated data points on a 12-mm radius circle about the reference axis. They find that the FFT method gives smaller coefficient uncertainties that the Least Squares method when the data are within similar areas. The Least Squares method compares more favorably when a larger number of data points are used within a rectangular area of 30-mm vertical by 60-mm horizontal--perhaps the largest area within the 35-mm x 75-mm vacuum chamber for which data could be obtained. For a grid with 0.5-mm spacing within the 30 x 60 mm area the Least Squares fit gives much smaller uncertainties than the FFT. They are therefore in the favorable position of having two methods which can determine the multipole coefficients to much better accuracy than the tolerances specified to General Dynamics. The FFT method may be preferable since it requires only one Hall probe rather than the four envisioned for the least squares grid data. However least squares can attain better accuracy with fewer probe movements. The time factor in acquiring the data will likely be the determining factor in choice of method. They should further explore least squares analysis of a Fourier expansion of data on a circle or arc of a circle since that method gives coefficient uncertainties without need for multiple independent sets of data as needed by the FFT method.

  3. Multiparameter linear least-squares fitting to Poisson data one count at a time

    NASA Technical Reports Server (NTRS)

    Wheaton, Wm. A.; Dunklee, Alfred L.; Jacobsen, Allan S.; Ling, James C.; Mahoney, William A.; Radocinski, Robert G.

    1995-01-01

    A standard problem in gamma-ray astronomy data analysis is the decomposition of a set of observed counts, described by Poisson statistics, according to a given multicomponent linear model, with underlying physical count rates or fluxes which are to be estimated from the data. Despite its conceptual simplicity, the linear least-squares (LLSQ) method for solving this problem has generally been limited to situations in which the number n(sub i) of counts in each bin i is not too small, conventionally more than 5-30. It seems to be widely believed that the failure of the LLSQ method for small counts is due to the failure of the Poisson distribution to be even approximately normal for small numbers. The cause is more accurately the strong anticorrelation between the data and the wieghts w(sub i) in the weighted LLSQ method when square root of n(sub i) instead of square root of bar-n(sub i) is used to approximate the uncertainties, sigma(sub i), in the data, where bar-n(sub i) = E(n(sub i)), the expected value of N(sub i). We show in an appendix that, avoiding this approximation, the correct equations for the Poisson LLSQ (PLLSQ) problems are actually identical to those for the maximum likelihood estimate using the exact Poisson distribution. We apply the method to solve a problem in high-resolution gamma-ray spectroscopy for the JPL High-Resolution Gamma-Ray Spectrometer flown on HEAO 3. Systematic error in subtracting the strong, highly variable background encountered in the low-energy gamma-ray region can be significantly reduced by closely pairing source and background data in short segments. Significant results can be built up by weighted averaging of the net fluxes obtained from the subtraction of many individual source/background pairs. Extension of the approach to complex situations, with multiple cosmic sources and realistic background parameterizations, requires a means of efficiently fitting to data from single scans in the narrow (approximately = 1.2 ke

  4. A Nonlinear Least Squares Approach to Time of Death Estimation Via Body Cooling.

    PubMed

    Rodrigo, Marianito R

    2016-01-01

    The problem of time of death (TOD) estimation by body cooling is revisited by proposing a nonlinear least squares approach that takes as input a series of temperature readings only. Using a reformulation of the Marshall-Hoare double exponential formula and a technique for reducing the dimension of the state space, an error function that depends on the two cooling rates is constructed, with the aim of minimizing this function. Standard nonlinear optimization methods that are used to minimize the bivariate error function require an initial guess for these unknown rates. Hence, a systematic procedure based on the given temperature data is also proposed to determine an initial estimate for the rates. Then, an explicit formula for the TOD is given. Results of numerical simulations using both theoretical and experimental data are presented, both yielding reasonable estimates. The proposed procedure does not require knowledge of the temperature at death nor the body mass. In fact, the method allows the estimation of the temperature at death once the cooling rates and the TOD have been calculated. The procedure requires at least three temperature readings, although more measured readings could improve the estimates. With the aid of computerized recording and thermocouple detectors, temperature readings spaced 10-15 min apart, for example, can be taken. The formulas can be straightforwardly programmed and installed on a hand-held device for field use. PMID:26213145

  5. A Nonlinear Adaptive Beamforming Algorithm Based on Least Squares Support Vector Regression

    PubMed Central

    Wang, Lutao; Jin, Gang; Li, Zhengzhou; Xu, Hongbin

    2012-01-01

    To overcome the performance degradation in the presence of steering vector mismatches, strict restrictions on the number of available snapshots, and numerous interferences, a novel beamforming approach based on nonlinear least-square support vector regression machine (LS-SVR) is derived in this paper. In this approach, the conventional linearly constrained minimum variance cost function used by minimum variance distortionless response (MVDR) beamformer is replaced by a squared-loss function to increase robustness in complex scenarios and provide additional control over the sidelobe level. Gaussian kernels are also used to obtain better generalization capacity. This novel approach has two highlights, one is a recursive regression procedure to estimate the weight vectors on real-time, the other is a sparse model with novelty criterion to reduce the final size of the beamformer. The analysis and simulation tests show that the proposed approach offers better noise suppression capability and achieve near optimal signal-to-interference-and-noise ratio (SINR) with a low computational burden, as compared to other recently proposed robust beamforming techniques.

  6. Evaluation of unconfined-aquifer parameters from pumping test data by nonlinear least squares

    USGS Publications Warehouse

    Heidari, M.; Moench, A.

    1997-01-01

    Nonlinear least squares (NLS) with automatic differentiation was used to estimate aquifer parameters from drawdown data obtained from published pumping tests conducted in homogeneous, water-table aquifers. The method is based on a technique that seeks to minimize the squares of residuals between observed and calculated drawdown subject to bounds that are placed on the parameter of interest. The analytical model developed by Neuman for flow to a partially penetrating well of infinitesimal diameter situated in an infinite, homogeneous and anisotropic aquifer was used to obtain calculated drawdown. NLS was first applied to synthetic drawdown data from a hypothetical but realistic aquifer to demonstrate that the relevant hydraulic parameters (storativity, specific yield, and horizontal and vertical hydraulic conductivity) can be evaluated accurately. Next the method was used to estimate the parameters at three field sites with widely varying hydraulic properties. NLS produced unbiased estimates of the aquifer parameters that are close to the estimates obtained with the same data using a visual curve-matching approach. Small differences in the estimates are a consequence of subjective interpretation introduced in the visual approach.

  7. Signs of divided differences yield least squares data fitting with constrained monotonicity or convexity

    NASA Astrophysics Data System (ADS)

    Demetriou, I. C.

    2002-09-01

    Methods are presented for least squares data smoothing by using the signs of divided differences of the smoothed values. Professor M.J.D. Powell initiated the subject in the early 1980s and since then, theory, algorithms and FORTRAN software make it applicable to several disciplines in various ways. Let us consider n data measurements of a univariate function which have been altered by random errors. Then it is usual for the divided differences of the measurements to show sign alterations, which are probably due to data errors. We make the least sum of squares change to the measurements, by requiring the sequence of divided differences of order m to have at most q sign changes for some prescribed integer q. The positions of the sign changes are integer variables of the optimization calculation, which implies a combinatorial problem whose solution can require about O(nq) quadratic programming calculations in n variables and n-m constraints. Suitable methods have been developed for the following cases. It has been found that a dynamic programming procedure can calculate the global minimum for the important cases of piecewise monotonicity m=1,q[greater-or-equal, slanted]1 and piecewise convexity/concavity m=2,q[greater-or-equal, slanted]1 of the smoothed values. The complexity of the procedure in the case of m=1 is O(n2+qn log2 n) computer operations, while it is reduced to only O(n) when q=0 (monotonicity) and q=1 (increasing/decreasing monotonicity). The case m=2,q[greater-or-equal, slanted]1 requires O(qn2) computer operations and n2 quadratic programming calculations, which is reduced to one and n-2 quadratic programming calculations when m=2,q=0, i.e. convexity, and m=2,q=1, i.e. convexity/concavity, respectively. Unfortunately, the technique that receives this efficiency cannot generalize for the highly nonlinear case m[greater-or-equal, slanted]3,q[greater-or-equal, slanted]2. However, the case m[greater-or-equal, slanted]3,q=0 is solved by a special strictly

  8. Bounds on least-squares four-parameter sine-fit errors due to harmonic distortion and noise

    SciTech Connect

    Deyst, J.P.; Souders, T.M.; Solomon, O.M.

    1994-03-01

    Least-squares sine-fit algorithms are used extensively in signal processing applications. The parameter estimates produced by such algorithms are subject to both random and systematic errors when the record of input samples consists of a fundamental sine wave corrupted by harmonic distortion or noise. The errors occur because, in general, such sine-fits will incorporate a portion of the harmonic distortion or noise into their estimate of the fundamental. Bounds are developed for these errors for least-squares four-parameter (amplitude, frequency, phase, and offset) sine-fit algorithms. The errors are functions of the number of periods in the record, the number of samples in the record, the harmonic order, and fundamental and harmonic amplitudes and phases. The bounds do not apply to cases in which harmonic components become aliased.

  9. A Design Method of Code Correlation Reference Waveform in GNSS Based on Least-Squares Fitting.

    PubMed

    Xu, Chengtao; Liu, Zhe; Tang, Xiaomei; Wang, Feixue

    2016-01-01

    The multipath effect is one of the main error sources in the Global Satellite Navigation Systems (GNSSs). The code correlation reference waveform (CCRW) technique is an effective multipath mitigation algorithm for the binary phase shift keying (BPSK) signal. However, it encounters the false lock problem in code tracking, when applied to the binary offset carrier (BOC) signals. A least-squares approximation method of the CCRW design scheme is proposed, utilizing the truncated singular value decomposition method. This algorithm was performed for the BPSK signal, BOC(1,1) signal, BOC(2,1) signal, BOC(6,1) and BOC(7,1) signal. The approximation results of CCRWs were presented. Furthermore, the performances of the approximation results are analyzed in terms of the multipath error envelope and the tracking jitter. The results show that the proposed method can realize coherent and non-coherent CCRW discriminators without false lock points. Generally, there is performance degradation in the tracking jitter, if compared to the CCRW discriminator. However, the performance promotions in the multipath error envelope for the BOC(1,1) and BPSK signals makes the discriminator attractive, and it can be applied to high-order BOC signals. PMID:27483275

  10. Technical Note: Review of methods for linear least-squares fitting of data and application to atmospheric chemistry problems

    NASA Astrophysics Data System (ADS)

    Cantrell, C. A.

    2008-04-01

    The representation of data, whether geophysical observations, numerical model output or laboratory results, by a best fit straight line is a routine practice in the geosciences and other fields. While the literature is full of detailed analyses of procedures for fitting straight lines to values with uncertainties, a surprising number of scientists blindly use the standard least squares method, such as found on calculators and in spreadsheet programs, that assumes no uncertainties in the x values. Here, the available procedures for estimating the best fit straight line to data, including those applicable to situations for uncertainties present in both the x and y variables, are reviewed. Representative methods that are presented in the literature for bivariate weighted fits are compared using several sample data sets, and guidance is presented as to when the somewhat more involved iterative methods are required, or when the standard least-squares procedure would be expected to be satisfactory. A spreadsheet-based template is made available that employs one method for bivariate fitting.

  11. Technical Note: Review of methods for linear least-squares fitting of data and application to atmospheric chemistry problems

    NASA Astrophysics Data System (ADS)

    Cantrell, C. A.

    2008-09-01

    The representation of data, whether geophysical observations, numerical model output or laboratory results, by a best fit straight line is a routine practice in the geosciences and other fields. While the literature is full of detailed analyses of procedures for fitting straight lines to values with uncertainties, a surprising number of scientists blindly use the standard least-squares method, such as found on calculators and in spreadsheet programs, that assumes no uncertainties in the x values. Here, the available procedures for estimating the best fit straight line to data, including those applicable to situations for uncertainties present in both the x and y variables, are reviewed. Representative methods that are presented in the literature for bivariate weighted fits are compared using several sample data sets, and guidance is presented as to when the somewhat more involved iterative methods are required, or when the standard least-squares procedure would be expected to be satisfactory. A spreadsheet-based template is made available that employs one method for bivariate fitting.

  12. Improved mapping of radio sources from VLBI data by least-square fit

    NASA Technical Reports Server (NTRS)

    Rodemich, E. R.

    1985-01-01

    A method is described for producing improved mapping of radio sources from Very Long Base Interferometry (VLBI) data. The method described is more direct than existing Fourier methods, is often more accurate, and runs at least as fast. The visibility data is modeled here, as in existing methods, as a function of the unknown brightness distribution and the unknown antenna gains and phases. These unknowns are chosen so that the resulting function values are as near as possible to the observed values. If researchers use the radio mapping source deviation to measure the closeness of this fit to the observed values, they are led to the problem of minimizing a certain function of all the unknown parameters. This minimization problem cannot be solved directly, but it can be attacked by iterative methods which we show converge automatically to the minimum with no user intervention. The resulting brightness distribution will furnish the best fit to the data among all brightness distributions of given resolution.

  13. Least squares fit of data to hyperbolic dose-response curves using a programmed minicalculator (TI-59).

    PubMed

    Schiff, J D

    1983-05-01

    Equations of the Michaelis-Menten form are frequently encountered in a number of areas of biochemical and pharmacological research. A program is presented for use on the programmable TI-59 calculator with added printer which performs an iterative least-squares fit of up to 80 data pairs to this equation and estimates the standard deviations and standard errors of the determined parameters. The program assigns equal weights to errors over the entire data range and is thus appropriate for situations in which data precision is independent of amplitude. PMID:6874133

  14. On the sensitivity of a least-squares fit of discretized linear hyperbolic equations to data

    NASA Astrophysics Data System (ADS)

    Callies, U.; Eppel, D. P.

    1995-01-01

    Difficulties are investigated which occur when trying to specify a noise-free initial model state as the solution of a variational data assimilation problem. A linear shallow water model is used to investigate the existence and physical basis of the model fit to data. As in this context the shape of the cost function is of crucial importance, the interrelations between the cost function's Hessian and specific model-data configurations are investigated. Special emphasis is put on the influence of the temporal/spatial data distribution and the choice of the scheme used for numerical model integration. It is illustrated how such details may cause intolerable uncertainties for those aspects of the recovered solution that are related to very small eigenvalues of the curvature operator. Due to the shortcomings of descent algorithms, uncontrolled large-amplitude error modes may remain invisible if a limited number of minimization cycles is applied. However, to render the retrieved smooth fields stable with respect to further iterations, prior knowledege has to be taken into account in the cost function definition.

  15. A Component Prediction Method for Flue Gas of Natural Gas Combustion Based on Nonlinear Partial Least Squares Method

    PubMed Central

    Cao, Hui; Yan, Xingyu; Li, Yaojiang; Wang, Yanxia; Zhou, Yan; Yang, Sanchun

    2014-01-01

    Quantitative analysis for the flue gas of natural gas-fired generator is significant for energy conservation and emission reduction. The traditional partial least squares method may not deal with the nonlinear problems effectively. In the paper, a nonlinear partial least squares method with extended input based on radial basis function neural network (RBFNN) is used for components prediction of flue gas. For the proposed method, the original independent input matrix is the input of RBFNN and the outputs of hidden layer nodes of RBFNN are the extension term of the original independent input matrix. Then, the partial least squares regression is performed on the extended input matrix and the output matrix to establish the components prediction model of flue gas. A near-infrared spectral dataset of flue gas of natural gas combustion is used for estimating the effectiveness of the proposed method compared with PLS. The experiments results show that the root-mean-square errors of prediction values of the proposed method for methane, carbon monoxide, and carbon dioxide are, respectively, reduced by 4.74%, 21.76%, and 5.32% compared to those of PLS. Hence, the proposed method has higher predictive capabilities and better robustness. PMID:24772020

  16. Blending moving least squares techniques with NURBS basis functions for nonlinear isogeometric analysis

    NASA Astrophysics Data System (ADS)

    Cardoso, Rui P. R.; Cesar de Sa, J. M. A.

    2014-06-01

    IsoGeometric Analysis (IGA) is increasing its popularity as a new numerical tool for the analysis of structures. IGA provides: (i) the possibility of using higher order polynomials for the basis functions; (ii) the smoothness for contact analysis; (iii) the possibility to operate directly on CAD geometry. The major drawback of IGA is the non-interpolatory characteristic of the basis functions, which adds a difficulty in handling essential boundary conditions. Nevertheless, IGA suffers from the same problems depicted by other methods when it comes to reproduce isochoric and transverse shear strain deformations, especially for low order basis functions. In this work, projection techniques based on the moving least square (MLS) approximations are used to alleviate both the volumetric and the transverse shear lockings in IGA. The main objective is to project the isochoric and transverse shear deformations from lower order subspaces by using the MLS, alleviating in this way the volumetric and the transverse shear locking on the fully-integrated space. Because in IGA different degrees in the approximation functions can be used, different Gauss integration rules can also be employed, making the procedures for locking treatment in IGA very dependent on the degree of the approximation functions used. The blending of MLS with Non-Uniform Rational B-Splines (NURBS) basis functions is a methodology to overcome different locking pathologies in IGA which can be also used for enrichment procedures. Numerical examples for three-dimensional NURBS with only translational degrees of freedom are presented for both shell-type and plane strain structures.

  17. TENSOLVE: A software package for solving systems of nonlinear equations and nonlinear least squares problems using tensor methods

    SciTech Connect

    Bouaricha, A.; Schnabel, R.B.

    1996-12-31

    This paper describes a modular software package for solving systems of nonlinear equations and nonlinear least squares problems, using a new class of methods called tensor methods. It is intended for small to medium-sized problems, say with up to 100 equations and unknowns, in cases where it is reasonable to calculate the Jacobian matrix or approximate it by finite differences at each iteration. The software allows the user to select between a tensor method and a standard method based upon a linear model. The tensor method models F({ital x}) by a quadratic model, where the second-order term is chosen so that the model is hardly more expensive to form, store, or solve than the standard linear model. Moreover, the software provides two different global strategies, a line search and a two- dimensional trust region approach. Test results indicate that, in general, tensor methods are significantly more efficient and robust than standard methods on small and medium-sized problems in iterations and function evaluations.

  18. Simultaneous estimation of plasma parameters from spectroscopic data of neutral helium using least square fitting of CR-model

    NASA Astrophysics Data System (ADS)

    Jain, Jalaj; Prakash, Ram; Vyas, Gheesa Lal; Pal, Udit Narayan; Chowdhuri, Malay Bikas; Manchanda, Ranjana; Halder, Nilanjan; Choyal, Yaduvendra

    2015-12-01

    In the present work an effort has been made to estimate the plasma parameters simultaneously like—electron density, electron temperature, ground state atom density, ground state ion density and metastable state density from the observed visible spectra of penning plasma discharge (PPD) source using least square fitting. The analysis is performed for the prominently observed neutral helium lines. The atomic data and analysis structure (ADAS) database is used to provide the required collisional-radiative (CR) photon emissivity coefficients (PECs) values under the optical thin plasma condition in the analysis. With this condition the estimated plasma temperature from the PPD is found rather high. It is seen that the inclusion of opacity in the observed spectral lines through PECs and addition of diffusion of neutrals and metastable state species in the CR-model code analysis improves the electron temperature estimation in the simultaneous measurement.

  19. Using nonlinear least squares to assess relative expression and its uncertainty in real-time qPCR studies.

    PubMed

    Tellinghuisen, Joel

    2016-03-01

    Relative expression ratios are commonly estimated in real-time qPCR studies by comparing the quantification cycle for the target gene with that for a reference gene in the treatment samples, normalized to the same quantities determined for a control sample. For the "standard curve" design, where data are obtained for all four of these at several dilutions, nonlinear least squares can be used to assess the amplification efficiencies (AE) and the adjusted ΔΔCq and its uncertainty, with automatic inclusion of the effect of uncertainty in the AEs. An algorithm is illustrated for the KaleidaGraph program. PMID:26562324

  20. Comparison of three newton-like nonlinear least-squares methods for estimating parameters of ground-water flow models

    USGS Publications Warehouse

    Cooley, R.L.; Hill, M.C.

    1992-01-01

    Three methods of solving nonlinear least-squares problems were compared for robustness and efficiency using a series of hypothetical and field problems. A modified Gauss-Newton/full Newton hybrid method (MGN/FN) and an analogous method for which part of the Hessian matrix was replaced by a quasi-Newton approximation (MGN/QN) solved some of the problems with appreciably fewer iterations than required using only a modified Gauss-Newton (MGN) method. In these problems, model nonlinearity and a large variance for the observed data apparently caused MGN to converge more slowly than MGN/FN or MGN/QN after the sum of squared errors had almost stabilized. Other problems were solved as efficiently with MGN as with MGN/FN or MGN/QN. Because MGN/FN can require significantly more computer time per iteration and more computer storage for transient problems, it is less attractive for a general purpose algorithm than MGN/QN.

  1. Estimation of the free core nutation period by the sliding-window complex least-squares fit method

    NASA Astrophysics Data System (ADS)

    Zhou, Yonghong; Zhu, Qiang; Salstein, David A.; Xu, Xueqing; Shi, Si; Liao, Xinhao

    2016-05-01

    Estimation of the free core nutation (FCN) period is a challenging prospect. Mostly, two methods, one direct and one indirect, have been applied in the past to address the problem by analyzing the Earth orientation parameters observed by the very long baseline interferometry. The indirect method estimates the FCN period from resonance effects of the FCN on forced nutation terms, whereas the direct method estimates the FCN period using the Fourier Transform (FT) approach. However, the FCN period estimated by the direct FT technique suffers from the non-stationary characteristics of celestial pole offsets (CPO). In this study, the FCN period is estimated by another direct method, i.e., the sliding-window complex least-squares fit method (SCLF). The estimated values of the FCN period for the full set of 1984.0-2014.0 and four subsets (1984.0-2000.0, 2000.0-2014.0, 1984.0-1990.0, 1990.0-2014.0) range from -428.8 to -434.3 mean solar days. From the FT to the SCLF method, the estimate uncertainty of the FCN period falls from several tens of days to several days. Thus, the SCLF method may serve as an independent direct way to estimate the FCN period, complementing and validating the indirect resonance method that has been frequently used before.

  2. A nonlinear least-squares inverse analysis of strike-slip faulting with application to the San Andreas fault

    NASA Technical Reports Server (NTRS)

    Williams, Charles A.; Richardson, Randall M.

    1988-01-01

    A nonlinear weighted least-squares analysis was performed for a synthetic elastic layer over a viscoelastic half-space model of strike-slip faulting. Also, an inversion of strain rate data was attempted for the locked portions of the San Andreas fault in California. Based on an eigenvector analysis of synthetic data, it is found that the only parameter which can be resolved is the average shear modulus of the elastic layer and viscoelastic half-space. The other parameters were obtained by performing a suite of inversions for the fault. The inversions on data from the northern San Andreas resulted in predicted parameter ranges similar to those produced by inversions on data from the whole fault.

  3. Nonlinear Least Squares Method for Gyros Bias and Attitude Estimation Using Satellite Attitude and Orbit Toolbox for Matlab

    NASA Astrophysics Data System (ADS)

    Silva, W. R.; Kuga, H. K.; Zanardi, M. C.

    2015-10-01

    The knowledge of the attitude determination is essential to the safety and control of the satellite and payload, and this involves approaches of nonlinear estimation techniques. Here one focuses on determining the attitude and the gyros drift of a real satellite CBERS-2 (China Brazil Earth Resources Satellite) using simulated measurements provided by propagator PROPAT Satellite Attitude and Orbit Toolbox for Matlab. The method used for the estimation was the Nonlinear Least Squares Estimation (NLSE). The attitude dynamical model is described by nonlinear equations involving the Euler angles. The attitude sensors available are two DSS (Digital Sun Sensor), two IRES (Infra-Red Earth Sensor), and one triad of mechanical gyros. The two IRES give direct measurements of roll and pitch angles with a certain level of error. The two DSS are nonlinear functions of roll, pitch, and yaw attitude angles. Gyros are very important sensors, as they provide direct incremental angles or angular velocities. However gyros present several sources of error of which the drift is the most troublesome. Results show that one can reach accuracies in attitude determination within the prescribed requirements, besides providing estimates of the gyro drifts which can be further used to enhance the gyro error model.

  4. Linearized iterative least-squares (LIL): a parameter-fitting algorithm for component separation in multifrequency cosmic microwave background experiments such as Planck

    NASA Astrophysics Data System (ADS)

    Khatri, Rishi

    2015-08-01

    We present an efficient algorithm for least-squares parameter fitting, optimized for component separation in multifrequency cosmic microwave background (CMB) experiments. We sidestep some of the problems associated with non-linear optimization by taking advantage of the quasi-linear nature of the foreground model. We demonstrate our algorithm, linearized iterative least-squares (LIL), on the publicly available Planck sky model FFP6 simulations and compare our results with those of other algorithms. We work at full Planck resolution and show that degrading the resolution of all channels to that of the lowest frequency channel is not necessary. Finally, we present results for publicly available Planck data. Our algorithm is extremely fast, fitting six parameters to the seven lowest Planck channels at full resolution (50 million pixels) in less than 160 CPU minutes (or a few minutes running in parallel on a few tens of cores). LIL is therefore easily scalable to future experiments, which may have even higher resolution and more frequency channels. We also, naturally, propagate the uncertainties in different parameters due to noise in the maps, as well as the degeneracies between the parameters, to the final errors in the parameters using the Fisher matrix. One indirect application of LIL could be a front-end for Bayesian parameter fitting to find the maximum likelihood to be used as the starting point for Gibbs sampling. We show that for rare components, such as carbon monoxide emission, present in a small fraction of sky, the optimal approach should combine parameter fitting with model selection. LIL may also be useful in other astrophysical applications that satisfy quasi-linearity criteria.

  5. Application of nonlinear least-squares regression to ground-water flow modeling, west-central Florida

    USGS Publications Warehouse

    Yobbi, D.K.

    2000-01-01

    A nonlinear least-squares regression technique for estimation of ground-water flow model parameters was applied to an existing model of the regional aquifer system underlying west-central Florida. The regression technique minimizes the differences between measured and simulated water levels. Regression statistics, including parameter sensitivities and correlations, were calculated for reported parameter values in the existing model. Optimal parameter values for selected hydrologic variables of interest are estimated by nonlinear regression. Optimal estimates of parameter values are about 140 times greater than and about 0.01 times less than reported values. Independently estimating all parameters by nonlinear regression was impossible, given the existing zonation structure and number of observations, because of parameter insensitivity and correlation. Although the model yields parameter values similar to those estimated by other methods and reproduces the measured water levels reasonably accurately, a simpler parameter structure should be considered. Some possible ways of improving model calibration are to: (1) modify the defined parameter-zonation structure by omitting and/or combining parameters to be estimated; (2) carefully eliminate observation data based on evidence that they are likely to be biased; (3) collect additional water-level data; (4) assign values to insensitive parameters, and (5) estimate the most sensitive parameters first, then, using the optimized values for these parameters, estimate the entire data set.

  6. Nonlinear-Least-Squares Analysis of Slow-Motion EPR Spectra in One and Two Dimensions Using a Modified Levenberg-Marquardt Algorithm

    NASA Astrophysics Data System (ADS)

    Budil, David E.; Lee, Sanghyuk; Saxena, Sunil; Freed, Jack H.

    The application of the "model trust region" modification of the Levenberg-Marquardt minimization algorithm to the analysis of one-dimensional CW EPR and multidimensional Fourier-transform (FT) EPR spectra especially in the slow-motion regime is described. The dynamic parameters describing the slow motion are obtained from least-squares fitting of model calculations based on the stochastic Liouville equation (SLE) to experimental spectra. The trust-region approach is inherently more efficient than the standard Levenberg-Marquardt algorithm, and the efficiency of the procedure may be further increased by a separation-of-variables method in which a subset of fitting parameters is independently minimized at each iteration, thus reducing the number of parameters to be fitted by nonlinear least squares. A particularly useful application of this method occurs in the fitting of multicomponent spectra, for which it is possible to obtain the relative population of each component by the separation-of-variables method. These advantages, combined with recent improvements in the computational methods used to solve the SLE, have led to an order-of-magnitude reduction in computing time, and have made it possible to carry out interactive, real-time fitting on a laboratory workstation with a graphical interface. Examples of fits to experimental data will be given, including multicomponent CW EPR spectra as well as two- and three-dimensional FT EPR spectra. Emphasis is placed on the analytic information available from the partial derivatives utilized in the algorithm, and how it may be used to estimate the condition and uniqueness of the fit, as well as to estimate confidence limits for the parameters in certain cases.

  7. Method of Characteristics Calculations and Computer Code for Materials with Arbitrary Equations of State and Using Orthogonal Polynomial Least Square Surface Fits

    NASA Technical Reports Server (NTRS)

    Chang, T. S.

    1974-01-01

    A numerical scheme using the method of characteristics to calculate the flow properties and pressures behind decaying shock waves for materials under hypervelocity impact is developed. Time-consuming double interpolation subroutines are replaced by a technique based on orthogonal polynomial least square surface fits. Typical calculated results are given and compared with the double interpolation results. The complete computer program is included.

  8. Reliability and uncertainty in the estimation of pKa by least squares nonlinear regression analysis of multiwavelength spectrophotometric pH titration data.

    PubMed

    Meloun, Milan; Syrový, Tomás; Bordovská, Sylva; Vrána, Ales

    2007-02-01

    When drugs are poorly soluble then, instead of the potentiometric determination of dissociation constants, pH-spectrophotometric titration can be used along with nonlinear regression of the absorbance response surface data. Generally, regression models are extremely useful for extracting the essential features from a multiwavelength set of data. Regression diagnostics represent procedures for examining the regression triplet (data, model, method) in order to check (a) the data quality for a proposed model; (b) the model quality for a given set of data; and (c) that all of the assumptions used for least squares hold. In the interactive, PC-assisted diagnosis of data, models and estimation methods, the examination of data quality involves the detection of influential points, outliers and high leverages, that cause many problems when regression fitting the absorbance response hyperplane. All graphically oriented techniques are suitable for the rapid estimation of influential points. The reliability of the dissociation constants for the acid drug silybin may be proven with goodness-of-fit tests of the multiwavelength spectrophotometric pH-titration data. The uncertainty in the measurement of the pK (a) of a weak acid obtained by the least squares nonlinear regression analysis of absorption spectra is calculated. The procedure takes into account the drift in pH measurement, the drift in spectral measurement, and all of the drifts in analytical operations, as well as the relative importance of each source of uncertainty. The most important source of uncertainty in the experimental set-up for the example is the uncertainty in the pH measurement. The influences of various sources of uncertainty on the accuracy and precision are discussed using the example of the mixed dissociation constants of silybin, obtained using the SQUAD(84) and SPECFIT/32 regression programs. PMID:17216158

  9. Beam-hardening correction by a surface fitting and phase classification by a least square support vector machine approach for tomography images of geological samples

    NASA Astrophysics Data System (ADS)

    Khan, F.; Enzmann, F.; Kersten, M.

    2015-12-01

    In X-ray computed microtomography (μXCT) image processing is the most important operation prior to image analysis. Such processing mainly involves artefact reduction and image segmentation. We propose a new two-stage post-reconstruction procedure of an image of a geological rock core obtained by polychromatic cone-beam μXCT technology. In the first stage, the beam-hardening (BH) is removed applying a best-fit quadratic surface algorithm to a given image data set (reconstructed slice), which minimizes the BH offsets of the attenuation data points from that surface. The final BH-corrected image is extracted from the residual data, or the difference between the surface elevation values and the original grey-scale values. For the second stage, we propose using a least square support vector machine (a non-linear classifier algorithm) to segment the BH-corrected data as a pixel-based multi-classification task. A combination of the two approaches was used to classify a complex multi-mineral rock sample. The Matlab code for this approach is provided in the Appendix. A minor drawback is that the proposed segmentation algorithm may become computationally demanding in the case of a high dimensional training data set.

  10. COMPARISON OF AN INNOVATIVE NONLINEAR ALGORITHM TO CLASSICAL LEAST SQUARES FOR ANALYZING OPEN-PATH FOURIER TRANSFORM INFRARED SPECTRA COLLECTED AT A CONCENTRATED SWINE PRODUCTION FACILITY: JOURNAL ARTICLE

    EPA Science Inventory

    NRMRL-RTP-P- 568 Childers, J.W., Phillips, W.J., Thompson*, E.L., Harris*, D.B., Kirchgessner*, D.A., Natschke, D.F., and Clayton, M.J. Comparison of an Innovative Nonlinear Algorithm to Classical Least Squares for Analyzing Open-Path Fourier Transform Infrared Spectra Collecte...

  11. Least Squares Best Fit Method for the Three Parameter Weibull Distribution: Analysis of Tensile and Bend Specimens with Volume or Surface Flaw Failure

    NASA Technical Reports Server (NTRS)

    Gross, Bernard

    1996-01-01

    Material characterization parameters obtained from naturally flawed specimens are necessary for reliability evaluation of non-deterministic advanced ceramic structural components. The least squares best fit method is applied to the three parameter uniaxial Weibull model to obtain the material parameters from experimental tests on volume or surface flawed specimens subjected to pure tension, pure bending, four point or three point loading. Several illustrative example problems are provided.

  12. Bayesian least squares deconvolution

    NASA Astrophysics Data System (ADS)

    Asensio Ramos, A.; Petit, P.

    2015-11-01

    Aims: We develop a fully Bayesian least squares deconvolution (LSD) that can be applied to the reliable detection of magnetic signals in noise-limited stellar spectropolarimetric observations using multiline techniques. Methods: We consider LSD under the Bayesian framework and we introduce a flexible Gaussian process (GP) prior for the LSD profile. This prior allows the result to automatically adapt to the presence of signal. We exploit several linear algebra identities to accelerate the calculations. The final algorithm can deal with thousands of spectral lines in a few seconds. Results: We demonstrate the reliability of the method with synthetic experiments and we apply it to real spectropolarimetric observations of magnetic stars. We are able to recover the magnetic signals using a small number of spectral lines, together with the uncertainty at each velocity bin. This allows the user to consider if the detected signal is reliable. The code to compute the Bayesian LSD profile is freely available.

  13. Smooth Particle Hydrodynamics with nonlinear Moving-Least-Squares WENO reconstruction to model anisotropic dispersion in porous media

    NASA Astrophysics Data System (ADS)

    Avesani, Diego; Herrera, Paulo; Chiogna, Gabriele; Bellin, Alberto; Dumbser, Michael

    2015-06-01

    Most numerical schemes applied to solve the advection-diffusion equation are affected by numerical diffusion. Moreover, unphysical results, such as oscillations and negative concentrations, may emerge when an anisotropic dispersion tensor is used, which induces even more severe errors in the solution of multispecies reactive transport. To cope with this long standing problem we propose a modified version of the standard Smoothed Particle Hydrodynamics (SPH) method based on a Moving-Least-Squares-Weighted-Essentially-Non-Oscillatory (MLS-WENO) reconstruction of concentrations. This scheme formulation (called MWSPH) approximates the diffusive fluxes with a Rusanov-type Riemann solver based on high order WENO scheme. We compare the standard SPH with the MWSPH for different a few test cases, considering both homogeneous and heterogeneous flow fields and different anisotropic ratios of the dispersion tensor. We show that, MWSPH is stable and accurate and that it reduces the occurrence of negative concentrations compared to standard SPH. When negative concentrations are observed, their absolute values are several orders of magnitude smaller compared to standard SPH. In addition, MWSPH limits spurious oscillations in the numerical solution more effectively than classical SPH. Convergence analysis shows that MWSPH is computationally more demanding than SPH, but with the payoff a more accurate solution, which in addition is less sensitive to particles position. The latter property simplifies the time consuming and often user dependent procedure to define the initial dislocation of the particles.

  14. Uncertainty in least-squares fits to the thermal noise spectra of nanomechanical resonators with applications to the atomic force microscope

    SciTech Connect

    Sader, John E.; Yousefi, Morteza; Friend, James R.

    2014-02-15

    Thermal noise spectra of nanomechanical resonators are used widely to characterize their physical properties. These spectra typically exhibit a Lorentzian response, with additional white noise due to extraneous processes. Least-squares fits of these measurements enable extraction of key parameters of the resonator, including its resonant frequency, quality factor, and stiffness. Here, we present general formulas for the uncertainties in these fit parameters due to sampling noise inherent in all thermal noise spectra. Good agreement with Monte Carlo simulation of synthetic data and measurements of an Atomic Force Microscope (AFM) cantilever is demonstrated. These formulas enable robust interpretation of thermal noise spectra measurements commonly performed in the AFM and adaptive control of fitting procedures with specified tolerances.

  15. Using Least Squares for Error Propagation

    ERIC Educational Resources Information Center

    Tellinghuisen, Joel

    2015-01-01

    The method of least-squares (LS) has a built-in procedure for estimating the standard errors (SEs) of the adjustable parameters in the fit model: They are the square roots of the diagonal elements of the covariance matrix. This means that one can use least-squares to obtain numerical values of propagated errors by defining the target quantities as…

  16. [Spectral quantitative analysis by nonlinear partial least squares based on neural network internal model for flue gas of thermal power plant].

    PubMed

    Cao, Hui; Li, Yao-Jiang; Zhou, Yan; Wang, Yan-Xia

    2014-11-01

    To deal with nonlinear characteristics of spectra data for the thermal power plant flue, a nonlinear partial least square (PLS) analysis method with internal model based on neural network is adopted in the paper. The latent variables of the independent variables and the dependent variables are extracted by PLS regression firstly, and then they are used as the inputs and outputs of neural network respectively to build the nonlinear internal model by train process. For spectra data of flue gases of the thermal power plant, PLS, the nonlinear PLS with the internal model of back propagation neural network (BP-NPLS), the non-linear PLS with the internal model of radial basis function neural network (RBF-NPLS) and the nonlinear PLS with the internal model of adaptive fuzzy inference system (ANFIS-NPLS) are compared. The root mean square error of prediction (RMSEP) of sulfur dioxide of BP-NPLS, RBF-NPLS and ANFIS-NPLS are reduced by 16.96%, 16.60% and 19.55% than that of PLS, respectively. The RMSEP of nitric oxide of BP-NPLS, RBF-NPLS and ANFIS-NPLS are reduced by 8.60%, 8.47% and 10.09% than that of PLS, respectively. The RMSEP of nitrogen dioxide of BP-NPLS, RBF-NPLS and ANFIS-NPLS are reduced by 2.11%, 3.91% and 3.97% than that of PLS, respectively. Experimental results show that the nonlinear PLS is more suitable for the quantitative analysis of glue gas than PLS. Moreover, by using neural network function which can realize high approximation of nonlinear characteristics, the nonlinear partial least squares method with internal model mentioned in this paper have well predictive capabilities and robustness, and could deal with the limitations of nonlinear partial least squares method with other internal model such as polynomial and spline functions themselves under a certain extent. ANFIS-NPLS has the best performance with the internal model of adaptive fuzzy inference system having ability to learn more and reduce the residuals effectively. Hence, ANFIS-NPLS is an

  17. Interpolating moving least-squares methods for fitting potential energy surfaces : computing high-density potential energy surface data from low-density ab initio data points.

    SciTech Connect

    Dawes, R.; Thompson, D. L.; Guo, Y.; Wagner, A. F.; Minkoff, M.; Chemistry; Univ. of Missouri-Columbia; Oklahoma State Univ.

    2007-05-11

    A highly accurate and efficient method for molecular global potential energy surface (PES) construction and fitting is demonstrated. An interpolating-moving-least-squares (IMLS)-based method is developed using low-density ab initio Hessian values to compute high-density PES parameters suitable for accurate and efficient PES representation. The method is automated and flexible so that a PES can be optimally generated for classical trajectories, spectroscopy, or other applications. Two important bottlenecks for fitting PESs are addressed. First, high accuracy is obtained using a minimal density of ab initio points, thus overcoming the bottleneck of ab initio point generation faced in applications of modified-Shepard-based methods. Second, high efficiency is also possible (suitable when a huge number of potential energy and gradient evaluations are required during a trajectory calculation). This overcomes the bottleneck in high-order IMLS-based methods, i.e., the high cost/accuracy ratio for potential energy evaluations. The result is a set of hybrid IMLS methods in which high-order IMLS is used with low-density ab initio Hessian data to compute a dense grid of points at which the energy, Hessian, or even high-order IMLS fitting parameters are stored. A series of hybrid methods is then possible as these data can be used for neural network fitting, modified-Shepard interpolation, or approximate IMLS. Results that are indicative of the accuracy, efficiency, and scalability are presented for one-dimensional model potentials as well as for three-dimensional (HCN) and six-dimensional (HOOH) molecular PESs

  18. Least Squares Fitting of Perturbed Vibrational Polyads Near the Isomerization Barrier in the S_1 State of C_2H_2

    NASA Astrophysics Data System (ADS)

    Merer, A. J.; Baraban, J. H.; Changala, P. B.; Field, R. W.

    2013-06-01

    The S_1 electronic state of acetylene has recently been shown to have two potential minima, corresponding to cis- and trans-bent structures. The trans-bent isomer is the more stable, with the cis-bent isomer lying about 2670 cm^{-1} higher; the barrier to isomerization lies roughly 5000 cm^{-1} above the trans zero-point level. The ``isomerization coordinate'' (along which the molecule moves to get from the trans minimum to the barrier) is a combination of the ν_3 (trans bending) and ν_6 (cis bending) vibrational normal coordinates, but the spectrum is very confused because the ν_6 vibration interacts strongly with the ν_4 (torsion) vibration through Coriolis and Darling-Dennison resonances. Since the ν_4 and ν_6 fundamental frequencies are almost equal, the bending vibrational structure consists of polyads. At low vibrational energies the polyads where these three vibrations are excited can be fitted by least squares almost to experimental accuracy with a simple model of Coriolis and Darling-Dennison interactions, but at higher energies the huge x_{36} cross-anharmonicity, which is a symptom that the levels are approaching the isomerization barrier, progressively destroys the polyad structure; in addition the levels show an increasing even-odd staggering of their K-rotational structures, as predicted by group theory. It is not possible to fit the levels near the barrier with a simple model, though some success has been achieved with extended models. Progress with the fitting of the polyads near the barrier will be reviewed. A. L. Utz, J. D. Tobiason, E. Carrasquillo M., L. J. Sanders and F. F. Crim, J. Chem. Phys. {98}, 2742, 1993.

  19. Speciation of Energy Critical Elements in Marine Ferromanganese Crusts and Nodules by Principal Component Analysis and Least-squares fits to XAFS Spectra

    NASA Astrophysics Data System (ADS)

    Foster, A. L.; Klofas, J. M.; Hein, J. R.; Koschinsky, A.; Bargar, J.; Dunham, R. E.; Conrad, T. A.

    2011-12-01

    Marine ferromanganese crusts and nodules ("Fe-Mn crusts") are considered a potential mineral resource due to their accumulation of several economically-important elements at concentrations above mean crustal abundances. They are typically composed of intergrown Fe oxyhydroxide and Mn oxide; thicker (older) crusts can also contain carbonate fluorapatite. We used X-ray absorption fine-structure (XAFS) spectroscopy, a molecular-scale structure probe, to determine the speciation of several elements (Te, Bi, Mo, Zr, Pt) in Fe-Mn crusts. As a first step in analysis of this dataset, we have conducted principal component analysis (PCA) of Te K-edge and Mo K-edge, k3-weighted XAFS spectra. The sample set consisted of 12 homogenized, ground Fe-Mn crust samples from 8 locations in the global ocean. One sample was subjected to a chemical leach to selectively remove Mn oxides and the elements associated with it. The samples in the study set contain 50-205 mg/kg Te (average = 88) and 97-802 mg/kg Mo (average = 567). PCAs of background-subtracted, normalized Te K-edge and Mo K-edge XAFS spectra were performed on a data matrix of 12 rows x 122 columns (rows = samples; columns = Te or Mo fluorescence value at each energy step) and results were visualized without rotation. The number of significant components was assessed by the Malinowski indicator function and ability of the components to reconstruct the features (minus noise) of all sample spectra. Two components were significant by these criteria for both Te and Mo PCAs and described a total of 74 and 75% of the total variance, respectively. Reconstruction of potential model compounds by the principal components derived from PCAs on the sample set ("target transformation") provides a means of ranking models in terms of their utility for subsequent linear-combination, least-squares (LCLS) fits (the next step of data analysis). Synthetic end-member models of Te4+, Te6+, and Mo adsorbed to Fe(III) oxyhydroxide and Mn oxide were

  20. On the Least-Squares Fitting of Slater-Type Orbitals with Gaussians: Reproduction of the STO-NG Fits Using Microsoft Excel and Maple

    ERIC Educational Resources Information Center

    Pye, Cory C.; Mercer, Colin J.

    2012-01-01

    The symbolic algebra program Maple and the spreadsheet Microsoft Excel were used in an attempt to reproduce the Gaussian fits to a Slater-type orbital, required to construct the popular STO-NG basis sets. The successes and pitfalls encountered in such an approach are chronicled. (Contains 1 table and 3 figures.)

  1. Solution of a few nonlinear problems in aerodynamics by the finite elements and functional least squares methods. Ph.D. Thesis - Paris Univ.; [mathematical models of transonic flow using nonlinear equations

    NASA Technical Reports Server (NTRS)

    Periaux, J.

    1979-01-01

    The numerical simulation of the transonic flows of idealized fluids and of incompressible viscous fluids, by the nonlinear least squares methods is presented. The nonlinear equations, the boundary conditions, and the various constraints controlling the two types of flow are described. The standard iterative methods for solving a quasi elliptical nonlinear equation with partial derivatives are reviewed with emphasis placed on two examples: the fixed point method applied to the Gelder functional in the case of compressible subsonic flows and the Newton method used in the technique of decomposition of the lifting potential. The new abstract least squares method is discussed. It consists of substituting the nonlinear equation by a problem of minimization in a H to the minus 1 type Sobolev functional space.

  2. Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: Method and application to N{sub 4}

    SciTech Connect

    Bender, Jason D.; Doraiswamy, Sriram; Candler, Graham V. E-mail: candler@aem.umn.edu; Truhlar, Donald G. E-mail: candler@aem.umn.edu

    2014-02-07

    Fitting potential energy surfaces to analytic forms is an important first step for efficient molecular dynamics simulations. Here, we present an improved version of the local interpolating moving least squares method (L-IMLS) for such fitting. Our method has three key improvements. First, pairwise interactions are modeled separately from many-body interactions. Second, permutational invariance is incorporated in the basis functions, using permutationally invariant polynomials in Morse variables, and in the weight functions. Third, computational cost is reduced by statistical localization, in which we statistically correlate the cutoff radius with data point density. We motivate our discussion in this paper with a review of global and local least-squares-based fitting methods in one dimension. Then, we develop our method in six dimensions, and we note that it allows the analytic evaluation of gradients, a feature that is important for molecular dynamics. The approach, which we call statistically localized, permutationally invariant, local interpolating moving least squares fitting of the many-body potential (SL-PI-L-IMLS-MP, or, more simply, L-IMLS-G2), is used to fit a potential energy surface to an electronic structure dataset for N{sub 4}. We discuss its performance on the dataset and give directions for further research, including applications to trajectory calculations.

  3. The thermodynamic dissociation constants of four non-steroidal anti-inflammatory drugs by the least-squares nonlinear regression of multiwavelength spectrophotometric pH-titration data.

    PubMed

    Meloun, Milan; Bordovská, Sylva; Galla, Lubomír

    2007-11-30

    The mixed dissociation constants of four non-steroidal anti-inflammatory drugs (NSAIDs) ibuprofen, diclofenac sodium, flurbiprofen and ketoprofen at various ionic strengths I of range 0.003-0.155, and at temperatures of 25 degrees C and 37 degrees C, were determined with the use of two different multiwavelength and multivariate treatments of spectral data, SPECFIT/32 and SQUAD(84) nonlinear regression analyses and INDICES factor analysis. The factor analysis in the INDICES program predicts the correct number of components, and even the presence of minor ones, when the data quality is high and the instrumental error is known. The thermodynamic dissociation constant pK(a)(T) was estimated by nonlinear regression of (pK(a), I) data at 25 degrees C and 37 degrees C. Goodness-of-fit tests for various regression diagnostics enabled the reliability of the parameter estimates found to be proven. PALLAS, MARVIN, SPARC, ACD/pK(a) and Pharma Algorithms predict pK(a) being based on the structural formulae of drug compounds in agreement with the experimental value. The best agreement seems to be between the ACD/pK(a) program and experimentally found values and with SPARC. PALLAS and MARVIN predicted pK(a,pred) values with larger bias errors in comparison with the experimental value for all four drugs. PMID:17825517

  4. Using Weighted Least Squares Regression for Obtaining Langmuir Sorption Constants

    Technology Transfer Automated Retrieval System (TEKTRAN)

    One of the most commonly used models for describing phosphorus (P) sorption to soils is the Langmuir model. To obtain model parameters, the Langmuir model is fit to measured sorption data using least squares regression. Least squares regression is based on several assumptions including normally dist...

  5. Tensor hypercontraction. II. Least-squares renormalization.

    PubMed

    Parrish, Robert M; Hohenstein, Edward G; Martínez, Todd J; Sherrill, C David

    2012-12-14

    The least-squares tensor hypercontraction (LS-THC) representation for the electron repulsion integral (ERI) tensor is presented. Recently, we developed the generic tensor hypercontraction (THC) ansatz, which represents the fourth-order ERI tensor as a product of five second-order tensors [E. G. Hohenstein, R. M. Parrish, and T. J. Martínez, J. Chem. Phys. 137, 044103 (2012)]. Our initial algorithm for the generation of the THC factors involved a two-sided invocation of overlap-metric density fitting, followed by a PARAFAC decomposition, and is denoted PARAFAC tensor hypercontraction (PF-THC). LS-THC supersedes PF-THC by producing the THC factors through a least-squares renormalization of a spatial quadrature over the otherwise singular 1∕r(12) operator. Remarkably, an analytical and simple formula for the LS-THC factors exists. Using this formula, the factors may be generated with O(N(5)) effort if exact integrals are decomposed, or O(N(4)) effort if the decomposition is applied to density-fitted integrals, using any choice of density fitting metric. The accuracy of LS-THC is explored for a range of systems using both conventional and density-fitted integrals in the context of MP2. The grid fitting error is found to be negligible even for extremely sparse spatial quadrature grids. For the case of density-fitted integrals, the additional error incurred by the grid fitting step is generally markedly smaller than the underlying Coulomb-metric density fitting error. The present results, coupled with our previously published factorizations of MP2 and MP3, provide an efficient, robust O(N(4)) approach to both methods. Moreover, LS-THC is generally applicable to many other methods in quantum chemistry. PMID:23248986

  6. Tensor hypercontraction. II. Least-squares renormalization

    NASA Astrophysics Data System (ADS)

    Parrish, Robert M.; Hohenstein, Edward G.; Martínez, Todd J.; Sherrill, C. David

    2012-12-01

    The least-squares tensor hypercontraction (LS-THC) representation for the electron repulsion integral (ERI) tensor is presented. Recently, we developed the generic tensor hypercontraction (THC) ansatz, which represents the fourth-order ERI tensor as a product of five second-order tensors [E. G. Hohenstein, R. M. Parrish, and T. J. Martínez, J. Chem. Phys. 137, 044103 (2012)], 10.1063/1.4732310. Our initial algorithm for the generation of the THC factors involved a two-sided invocation of overlap-metric density fitting, followed by a PARAFAC decomposition, and is denoted PARAFAC tensor hypercontraction (PF-THC). LS-THC supersedes PF-THC by producing the THC factors through a least-squares renormalization of a spatial quadrature over the otherwise singular 1/r12 operator. Remarkably, an analytical and simple formula for the LS-THC factors exists. Using this formula, the factors may be generated with O(N^5) effort if exact integrals are decomposed, or O(N^4) effort if the decomposition is applied to density-fitted integrals, using any choice of density fitting metric. The accuracy of LS-THC is explored for a range of systems using both conventional and density-fitted integrals in the context of MP2. The grid fitting error is found to be negligible even for extremely sparse spatial quadrature grids. For the case of density-fitted integrals, the additional error incurred by the grid fitting step is generally markedly smaller than the underlying Coulomb-metric density fitting error. The present results, coupled with our previously published factorizations of MP2 and MP3, provide an efficient, robust O(N^4) approach to both methods. Moreover, LS-THC is generally applicable to many other methods in quantum chemistry.

  7. Götterdämmerung over total least squares

    NASA Astrophysics Data System (ADS)

    Malissiovas, G.; Neitzel, F.; Petrovic, S.

    2016-06-01

    The traditional way of solving non-linear least squares (LS) problems in Geodesy includes a linearization of the functional model and iterative solution of a nonlinear equation system. Direct solutions for a class of nonlinear adjustment problems have been presented by the mathematical community since the 1980s, based on total least squares (TLS) algorithms and involving the use of singular value decomposition (SVD). However, direct LS solutions for this class of problems have been developed in the past also by geodesists. In this contributionwe attempt to establish a systematic approach for direct solutions of non-linear LS problems from a "geodetic" point of view. Therefore, four non-linear adjustment problems are investigated: the fit of a straight line to given points in 2D and in 3D, the fit of a plane in 3D and the 2D symmetric similarity transformation of coordinates. For all these problems a direct LS solution is derived using the same methodology by transforming the problem to the solution of a quadratic or cubic algebraic equation. Furthermore, by applying TLS all these four problems can be transformed to solving the respective characteristic eigenvalue equations. It is demonstrated that the algebraic equations obtained in this way are identical with those resulting from the LS approach. As a by-product of this research two novel approaches are presented for the TLS solutions of fitting a straight line to 3D and the 2D similarity transformation of coordinates. The derived direct solutions of the four considered problems are illustrated on examples from the literature and also numerically compared to published iterative solutions.

  8. NLINEAR - NONLINEAR CURVE FITTING PROGRAM

    NASA Technical Reports Server (NTRS)

    Everhart, J. L.

    1994-01-01

    A common method for fitting data is a least-squares fit. In the least-squares method, a user-specified fitting function is utilized in such a way as to minimize the sum of the squares of distances between the data points and the fitting curve. The Nonlinear Curve Fitting Program, NLINEAR, is an interactive curve fitting routine based on a description of the quadratic expansion of the chi-squared statistic. NLINEAR utilizes a nonlinear optimization algorithm that calculates the best statistically weighted values of the parameters of the fitting function and the chi-square that is to be minimized. The inputs to the program are the mathematical form of the fitting function and the initial values of the parameters to be estimated. This approach provides the user with statistical information such as goodness of fit and estimated values of parameters that produce the highest degree of correlation between the experimental data and the mathematical model. In the mathematical formulation of the algorithm, the Taylor expansion of chi-square is first introduced, and justification for retaining only the first term are presented. From the expansion, a set of n simultaneous linear equations are derived, which are solved by matrix algebra. To achieve convergence, the algorithm requires meaningful initial estimates for the parameters of the fitting function. NLINEAR is written in Fortran 77 for execution on a CDC Cyber 750 under NOS 2.3. It has a central memory requirement of 5K 60 bit words. Optionally, graphical output of the fitting function can be plotted. Tektronix PLOT-10 routines are required for graphics. NLINEAR was developed in 1987.

  9. Augmented classical least squares multivariate spectral analysis

    DOEpatents

    Haaland, David M.; Melgaard, David K.

    2004-02-03

    A method of multivariate spectral analysis, termed augmented classical least squares (ACLS), provides an improved CLS calibration model when unmodeled sources of spectral variation are contained in a calibration sample set. The ACLS methods use information derived from component or spectral residuals during the CLS calibration to provide an improved calibration-augmented CLS model. The ACLS methods are based on CLS so that they retain the qualitative benefits of CLS, yet they have the flexibility of PLS and other hybrid techniques in that they can define a prediction model even with unmodeled sources of spectral variation that are not explicitly included in the calibration model. The unmodeled sources of spectral variation may be unknown constituents, constituents with unknown concentrations, nonlinear responses, non-uniform and correlated errors, or other sources of spectral variation that are present in the calibration sample spectra. Also, since the various ACLS methods are based on CLS, they can incorporate the new prediction-augmented CLS (PACLS) method of updating the prediction model for new sources of spectral variation contained in the prediction sample set without having to return to the calibration process. The ACLS methods can also be applied to alternating least squares models. The ACLS methods can be applied to all types of multivariate data.

  10. Augmented Classical Least Squares Multivariate Spectral Analysis

    DOEpatents

    Haaland, David M.; Melgaard, David K.

    2005-01-11

    A method of multivariate spectral analysis, termed augmented classical least squares (ACLS), provides an improved CLS calibration model when unmodeled sources of spectral variation are contained in a calibration sample set. The ACLS methods use information derived from component or spectral residuals during the CLS calibration to provide an improved calibration-augmented CLS model. The ACLS methods are based on CLS so that they retain the qualitative benefits of CLS, yet they have the flexibility of PLS and other hybrid techniques in that they can define a prediction model even with unmodeled sources of spectral variation that are not explicitly included in the calibration model. The unmodeled sources of spectral variation may be unknown constituents, constituents with unknown concentrations, nonlinear responses, non-uniform and correlated errors, or other sources of spectral variation that are present in the calibration sample spectra. Also, since the various ACLS methods are based on CLS, they can incorporate the new prediction-augmented CLS (PACLS) method of updating the prediction model for new sources of spectral variation contained in the prediction sample set without having to return to the calibration process. The ACLS methods can also be applied to alternating least squares models. The ACLS methods can be applied to all types of multivariate data.

  11. Augmented Classical Least Squares Multivariate Spectral Analysis

    DOEpatents

    Haaland, David M.; Melgaard, David K.

    2005-07-26

    A method of multivariate spectral analysis, termed augmented classical least squares (ACLS), provides an improved CLS calibration model when unmodeled sources of spectral variation are contained in a calibration sample set. The ACLS methods use information derived from component or spectral residuals during the CLS calibration to provide an improved calibration-augmented CLS model. The ACLS methods are based on CLS so that they retain the qualitative benefits of CLS, yet they have the flexibility of PLS and other hybrid techniques in that they can define a prediction model even with unmodeled sources of spectral variation that are not explicitly included in the calibration model. The unmodeled sources of spectral variation may be unknown constituents, constituents with unknown concentrations, nonlinear responses, non-uniform and correlated errors, or other sources of spectral variation that are present in the calibration sample spectra. Also, since the various ACLS methods are based on CLS, they can incorporate the new prediction-augmented CLS (PACLS) method of updating the prediction model for new sources of spectral variation contained in the prediction sample set without having to return to the calibration process. The ACLS methods can also be applied to alternating least squares models. The ACLS methods can be applied to all types of multivariate data.

  12. Collinearity in Least-Squares Analysis

    ERIC Educational Resources Information Center

    de Levie, Robert

    2012-01-01

    How useful are the standard deviations per se, and how reliable are results derived from several least-squares coefficients and their associated standard deviations? When the output parameters obtained from a least-squares analysis are mutually independent, as is often assumed, they are reliable estimators of imprecision and so are the functions…

  13. Weighted conditional least-squares estimation

    SciTech Connect

    Booth, J.G.

    1987-01-01

    A two-stage estimation procedure is proposed that generalizes the concept of conditional least squares. The method is instead based upon the minimization of a weighted sum of squares, where the weights are inverses of estimated conditional variance terms. Some general conditions are given under which the estimators are consistent and jointly asymptotically normal. More specific details are given for ergodic Markov processes with stationary transition probabilities. A comparison is made with the ordinary conditional least-squares estimators for two simple branching processes with immigration. The relationship between weighted conditional least squares and other, more well-known, estimators is also investigated. In particular, it is shown that in many cases estimated generalized least-squares estimators can be obtained using the weighted conditional least-squares approach. Applications to stochastic compartmental models, and linear models with nested error structures are considered.

  14. Spacecraft inertia estimation via constrained least squares

    NASA Technical Reports Server (NTRS)

    Keim, Jason A.; Acikmese, Behcet A.; Shields, Joel F.

    2006-01-01

    This paper presents a new formulation for spacecraft inertia estimation from test data. Specifically, the inertia estimation problem is formulated as a constrained least squares minimization problem with explicit bounds on the inertia matrix incorporated as LMIs [linear matrix inequalities). The resulting minimization problem is a semidefinite optimization that can be solved efficiently with guaranteed convergence to the global optimum by readily available algorithms. This method is applied to data collected from a robotic testbed consisting of a freely rotating body. The results show that the constrained least squares approach produces more accurate estimates of the inertia matrix than standard unconstrained least squares estimation methods.

  15. A spectral mimetic least-squares method

    DOE PAGESBeta

    Bochev, Pavel; Gerritsma, Marc

    2014-09-01

    We present a spectral mimetic least-squares method for a model diffusion–reaction problem, which preserves key conservation properties of the continuum problem. Casting the model problem into a first-order system for two scalar and two vector variables shifts material properties from the differential equations to a pair of constitutive relations. We also use this system to motivate a new least-squares functional involving all four fields and show that its minimizer satisfies the differential equations exactly. Discretization of the four-field least-squares functional by spectral spaces compatible with the differential operators leads to a least-squares method in which the differential equations are alsomore » satisfied exactly. Additionally, the latter are reduced to purely topological relationships for the degrees of freedom that can be satisfied without reference to basis functions. Furthermore, numerical experiments confirm the spectral accuracy of the method and its local conservation.« less

  16. A spectral mimetic least-squares method

    SciTech Connect

    Bochev, Pavel; Gerritsma, Marc

    2014-09-01

    We present a spectral mimetic least-squares method for a model diffusion–reaction problem, which preserves key conservation properties of the continuum problem. Casting the model problem into a first-order system for two scalar and two vector variables shifts material properties from the differential equations to a pair of constitutive relations. We also use this system to motivate a new least-squares functional involving all four fields and show that its minimizer satisfies the differential equations exactly. Discretization of the four-field least-squares functional by spectral spaces compatible with the differential operators leads to a least-squares method in which the differential equations are also satisfied exactly. Additionally, the latter are reduced to purely topological relationships for the degrees of freedom that can be satisfied without reference to basis functions. Furthermore, numerical experiments confirm the spectral accuracy of the method and its local conservation.

  17. The least square optimization in image mosaic

    NASA Astrophysics Data System (ADS)

    Zhang, Yu-dong; Yang, Yong-yue

    2015-02-01

    Image registration has been a hot research spot in the computer vision technology and image processing. Image registration is one of the key technologies in image mosaic. In order to improve the accuracy of matching feature points, this paper put forward the least square optimization in image mosaic based on the algorithm of matching similarity of matrices. The correlation coefficient method of matrix is used for matching the module points in the overlap region of images and calculating the error between matrices. The error of feature points can be further minimized by using the method of least square optimization. Finally, image mosaic can be achieved by the two pair of feature points with minimized residual sum of squares. The experimental results demonstrate that the least square optimization in image mosaic can mosaic images with overlap region and improve the accuracy of matching feature points.

  18. Computing circles and spheres of arithmitic least squares

    NASA Astrophysics Data System (ADS)

    Nievergelt, Yves

    1994-07-01

    A proof of the existence and uniqueness of L. Moura and R. Kitney's circle of least squares leads to estimates of the accuracy with which a computer can determine that circle. The result shows that the accuracy deteriorates as the correlation between the coordinates of the data points increases in magnitude. Yet a numerically more stable computation of eigenvectors yields the limiting straight line, which a further analysis reveals to be the line of total least squares. The same analysis also provides generalizations to fitting spheres in higher dimensions.

  19. Partial least squares for dependent data

    PubMed Central

    Singer, Marco; Krivobokova, Tatyana; Munk, Axel; de Groot, Bert

    2016-01-01

    We consider the partial least squares algorithm for dependent data and study the consequences of ignoring the dependence both theoretically and numerically. Ignoring nonstationary dependence structures can lead to inconsistent estimation, but a simple modification yields consistent estimation. A protein dynamics example illustrates the superior predictive power of the proposed method. PMID:27279662

  20. Kriging and its relation to least squares

    SciTech Connect

    Oden, N.

    1984-11-01

    Kriging is a technique for producing contour maps that, under certain conditions, are optimal in a mean squared error sense. The relation of Kriging to Least Squares is reviewed here. New methods for analyzing residuals are suggsted, ML estimators inspected, and an expression derived for calculating cross-validation error. An example using ground water data is provided.

  1. Factor Analysis by Generalized Least Squares.

    ERIC Educational Resources Information Center

    Joreskog, Karl G.; Goldberger, Arthur S.

    Aitkin's generalized least squares (GLS) principle, with the inverse of the observed variance-covariance matrix as a weight matrix, is applied to estimate the factor analysis model in the exploratory (unrestricted) case. It is shown that the GLS estimates are scale free and asymptotically efficient. The estimates are computed by a rapidly…

  2. Least squares estimation of avian molt rates

    USGS Publications Warehouse

    Johnson, D.H.

    1989-01-01

    A straightforward least squares method of estimating the rate at which birds molt feathers is presented, suitable for birds captured more than once during the period of molt. The date of molt onset can also be estimated. The method is applied to male and female mourning doves.

  3. Iterative methods for weighted least-squares

    SciTech Connect

    Bobrovnikova, E.Y.; Vavasis, S.A.

    1996-12-31

    A weighted least-squares problem with a very ill-conditioned weight matrix arises in many applications. Because of round-off errors, the standard conjugate gradient method for solving this system does not give the correct answer even after n iterations. In this paper we propose an iterative algorithm based on a new type of reorthogonalization that converges to the solution.

  4. Parallel block schemes for large scale least squares computations

    SciTech Connect

    Golub, G.H.; Plemmons, R.J.; Sameh, A.

    1986-04-01

    Large scale least squares computations arise in a variety of scientific and engineering problems, including geodetic adjustments and surveys, medical image analysis, molecular structures, partial differential equations and substructuring methods in structural engineering. In each of these problems, matrices often arise which possess a block structure which reflects the local connection nature of the underlying physical problem. For example, such super-large nonlinear least squares computations arise in geodesy. Here the coordinates of positions are calculated by iteratively solving overdetermined systems of nonlinear equations by the Gauss-Newton method. The US National Geodetic Survey will complete this year (1986) the readjustment of the North American Datum, a problem which involves over 540 thousand unknowns and over 6.5 million observations (equations). The observation matrix for these least squares computations has a block angular form with 161 diagnonal blocks, each containing 3 to 4 thousand unknowns. In this paper parallel schemes are suggested for the orthogonal factorization of matrices in block angular form and for the associated backsubstitution phase of the least squares computations. In addition, a parallel scheme for the calculation of certain elements of the covariance matrix for such problems is described. It is shown that these algorithms are ideally suited for multiprocessors with three levels of parallelism such as the Cedar system at the University of Illinois. 20 refs., 7 figs.

  5. Hybrid least squares multivariate spectral analysis methods

    DOEpatents

    Haaland, David M.

    2002-01-01

    A set of hybrid least squares multivariate spectral analysis methods in which spectral shapes of components or effects not present in the original calibration step are added in a following estimation or calibration step to improve the accuracy of the estimation of the amount of the original components in the sampled mixture. The "hybrid" method herein means a combination of an initial classical least squares analysis calibration step with subsequent analysis by an inverse multivariate analysis method. A "spectral shape" herein means normally the spectral shape of a non-calibrated chemical component in the sample mixture but can also mean the spectral shapes of other sources of spectral variation, including temperature drift, shifts between spectrometers, spectrometer drift, etc. The "shape" can be continuous, discontinuous, or even discrete points illustrative of the particular effect.

  6. Least squares restoration of multichannel images

    NASA Technical Reports Server (NTRS)

    Galatsanos, Nikolas P.; Katsaggelos, Aggelos K.; Chin, Roland T.; Hillery, Allen D.

    1991-01-01

    Multichannel restoration using both within- and between-channel deterministic information is considered. A multichannel image is a set of image planes that exhibit cross-plane similarity. Existing optimal restoration filters for single-plane images yield suboptimal results when applied to multichannel images, since between-channel information is not utilized. Multichannel least squares restoration filters are developed using the set theoretic and the constrained optimization approaches. A geometric interpretation of the estimates of both filters is given. Color images (three-channel imagery with red, green, and blue components) are considered. Constraints that capture the within- and between-channel properties of color images are developed. Issues associated with the computation of the two estimates are addressed. A spatially adaptive, multichannel least squares filter that utilizes local within- and between-channel image properties is proposed. Experiments using color images are described.

  7. Least-squares wave-equation migration/inversion

    NASA Astrophysics Data System (ADS)

    Kuehl, Henning

    This thesis presents an acoustic migration/inversion algorithm that inverts seismic reflection data for the angle dependent subsurface reflectivity by means of least-squares minimization. The method is based on the primary seismic data representation (single scattering approximation) and utilizes one-way wavefield propagators ('wave-equation operators') to compute the Green's functions of the problem. The Green's functions link the measured reflection seismic data to the image points in the earth's interior where an angle dependent imaging condition probes the image point's angular spectrum in depth. The proposed least-squares wave-equation migration minimizes a weighted seismic data misfit function complemented with a model space regularization term. The regularization penalizes discontinuities and rapid amplitude changes in the reflection angle dependent common image gathers---the model space of the inverse problem. 'Roughness' with respect to angle dependence is attributed to seismic data errors (e.g., incomplete and irregular wavefield sampling) which adversely affect the amplitude fidelity of the common image gathers. The least-squares algorithm fits the seismic data taking their variance into account, and, at the same time, imposes some degree of smoothness on the solution. The model space regularization increases amplitude robustness considerably. It mitigates kinematic imaging artifacts and noise while preserving the data consistent smooth angle dependence of the seismic amplitudes. In least-squares migration the seismic modelling operator and the migration operator---the adjoint of modelling---are applied iteratively to minimize the regularized objective function. Whilst least-squares migration/inversion is computationally expensive synthetic data tests show that usually a few iterations suffice for its benefits to take effect. An example from the Gulf of Mexico illustrates the application of least-squares wave-equation migration/inversion to a real

  8. Bootstrapping Least Squares Estimates in Biochemical Reaction Networks

    PubMed Central

    Linder, Daniel F.

    2015-01-01

    The paper proposes new computational methods of computing confidence bounds for the least squares estimates (LSEs) of rate constants in mass-action biochemical reaction network and stochastic epidemic models. Such LSEs are obtained by fitting the set of deterministic ordinary differential equations (ODEs), corresponding to the large volume limit of a reaction network, to network’s partially observed trajectory treated as a continuous-time, pure jump Markov process. In the large volume limit the LSEs are asymptotically Gaussian, but their limiting covariance structure is complicated since it is described by a set of nonlinear ODEs which are often ill-conditioned and numerically unstable. The current paper considers two bootstrap Monte-Carlo procedures, based on the diffusion and linear noise approximations for pure jump processes, which allow one to avoid solving the limiting covariance ODEs. The results are illustrated with both in-silico and real data examples from the LINE 1 gene retrotranscription model and compared with those obtained using other methods. PMID:25898769

  9. Bootstrapping least-squares estimates in biochemical reaction networks.

    PubMed

    Linder, Daniel F; Rempała, Grzegorz A

    2015-01-01

    The paper proposes new computational methods of computing confidence bounds for the least-squares estimates (LSEs) of rate constants in mass action biochemical reaction network and stochastic epidemic models. Such LSEs are obtained by fitting the set of deterministic ordinary differential equations (ODEs), corresponding to the large-volume limit of a reaction network, to network's partially observed trajectory treated as a continuous-time, pure jump Markov process. In the large-volume limit the LSEs are asymptotically Gaussian, but their limiting covariance structure is complicated since it is described by a set of nonlinear ODEs which are often ill-conditioned and numerically unstable. The current paper considers two bootstrap Monte-Carlo procedures, based on the diffusion and linear noise approximations for pure jump processes, which allow one to avoid solving the limiting covariance ODEs. The results are illustrated with both in-silico and real data examples from the LINE 1 gene retrotranscription model and compared with those obtained using other methods. PMID:25898769

  10. Source allocation by least-squares hydrocarbon fingerprint matching

    SciTech Connect

    William A. Burns; Stephen M. Mudge; A. Edward Bence; Paul D. Boehm; John S. Brown; David S. Page; Keith R. Parker

    2006-11-01

    There has been much controversy regarding the origins of the natural polycyclic aromatic hydrocarbon (PAH) and chemical biomarker background in Prince William Sound (PWS), Alaska, site of the 1989 Exxon Valdez oil spill. Different authors have attributed the sources to various proportions of coal, natural seep oil, shales, and stream sediments. The different probable bioavailabilities of hydrocarbons from these various sources can affect environmental damage assessments from the spill. This study compares two different approaches to source apportionment with the same data (136 PAHs and biomarkers) and investigate whether increasing the number of coal source samples from one to six increases coal attributions. The constrained least-squares (CLS) source allocation method that fits concentrations meets geologic and chemical constraints better than partial least-squares (PLS) which predicts variance. The field data set was expanded to include coal samples reported by others, and CLS fits confirm earlier findings of low coal contributions to PWS. 15 refs., 5 figs.

  11. Source allocation by least-squares hydrocarbon fingerprint matching.

    PubMed

    Burns, William A; Mudge, Stephen M; Bence, A Edward; Boehm, Paul D; Brown, John S; Page, David S; Parker, Keith R

    2006-11-01

    There has been much controversy regarding the origins of the natural polycyclic aromatic hydrocarbon (PAH) and chemical biomarker background in Prince William Sound (PWS), Alaska, site of the 1989 Exxon Valdez oil spill. Different authors have attributed the sources to various proportions of coal, natural seep oil, shales, and stream sediments. The different probable bioavailabilities of hydrocarbons from these various sources can affect environmental damage assessments from the spill. This study compares two different approaches to source apportionment with the same data (136 PAHs and biomarkers) and investigate whether increasing the number of coal source samples from one to six increases coal attributions. The constrained least-squares (CLS) source allocation method that fits concentrations meets geologic and chemical constraints better than partial least-squares (PLS) which predicts variance. The field data set was expanded to include coal samples reported by others, and CLS fits confirm earlier findings of low coal contributions to PWS. PMID:17144278

  12. Total least squares for anomalous change detection

    SciTech Connect

    Theiler, James P; Matsekh, Anna M

    2010-01-01

    A family of difference-based anomalous change detection algorithms is derived from a total least squares (TLSQ) framework. This provides an alternative to the well-known chronochrome algorithm, which is derived from ordinary least squares. In both cases, the most anomalous changes are identified with the pixels that exhibit the largest residuals with respect to the regression of the two images against each other. The family of TLSQ-based anomalous change detectors is shown to be equivalent to the subspace RX formulation for straight anomaly detection, but applied to the stacked space. However, this family is not invariant to linear coordinate transforms. On the other hand, whitened TLSQ is coordinate invariant, and furthermore it is shown to be equivalent to the optimized covariance equalization algorithm. What whitened TLSQ offers, in addition to connecting with a common language the derivations of two of the most popular anomalous change detection algorithms - chronochrome and covariance equalization - is a generalization of these algorithms with the potential for better performance.

  13. Constrained least squares estimation incorporating wavefront sensing

    NASA Astrophysics Data System (ADS)

    Ford, Stephen D.; Welsh, Byron M.; Roggemann, Michael C.

    1998-11-01

    We address the optimal processing of astronomical images using the deconvolution from wave-front sensing technique (DWFS). A constrained least-squares (CLS) solution which incorporates ensemble-averaged DWFS data is derived using Lagrange minimization. The new estimator requires DWFS data, noise statistics, optical transfer function statistics, and a constraint. The constraint can be chosen such that the algorithm selects a conventional regularization constant automatically. No ad hoc parameter tuning is necessary. The algorithm uses an iterative Newton-Raphson minimization to determine the optimal Lagrange multiplier. Computer simulation of a 1m telescope imaging through atmospheric turbulence is used to test the estimation scheme. CLS object estimates are compared with the corresponding long exposure images. The CLS algorithm provides images with superior resolution and is computationally inexpensive, converging to a solution in less than 10 iterations.

  14. Classical least squares multivariate spectral analysis

    DOEpatents

    Haaland, David M.

    2002-01-01

    An improved classical least squares multivariate spectral analysis method that adds spectral shapes describing non-calibrated components and system effects (other than baseline corrections) present in the analyzed mixture to the prediction phase of the method. These improvements decrease or eliminate many of the restrictions to the CLS-type methods and greatly extend their capabilities, accuracy, and precision. One new application of PACLS includes the ability to accurately predict unknown sample concentrations when new unmodeled spectral components are present in the unknown samples. Other applications of PACLS include the incorporation of spectrometer drift into the quantitative multivariate model and the maintenance of a calibration on a drifting spectrometer. Finally, the ability of PACLS to transfer a multivariate model between spectrometers is demonstrated.

  15. Hybrid least squares multivariate spectral analysis methods

    DOEpatents

    Haaland, David M.

    2004-03-23

    A set of hybrid least squares multivariate spectral analysis methods in which spectral shapes of components or effects not present in the original calibration step are added in a following prediction or calibration step to improve the accuracy of the estimation of the amount of the original components in the sampled mixture. The hybrid method herein means a combination of an initial calibration step with subsequent analysis by an inverse multivariate analysis method. A spectral shape herein means normally the spectral shape of a non-calibrated chemical component in the sample mixture but can also mean the spectral shapes of other sources of spectral variation, including temperature drift, shifts between spectrometers, spectrometer drift, etc. The shape can be continuous, discontinuous, or even discrete points illustrative of the particular effect.

  16. Vehicle detection using partial least squares.

    PubMed

    Kembhavi, Aniruddha; Harwood, David; Davis, Larry S

    2011-06-01

    Detecting vehicles in aerial images has a wide range of applications, from urban planning to visual surveillance. We describe a vehicle detector that improves upon previous approaches by incorporating a very large and rich set of image descriptors. A new feature set called Color Probability Maps is used to capture the color statistics of vehicles and their surroundings, along with the Histograms of Oriented Gradients feature and a simple yet powerful image descriptor that captures the structural characteristics of objects named Pairs of Pixels. The combination of these features leads to an extremely high-dimensional feature set (approximately 70,000 elements). Partial Least Squares is first used to project the data onto a much lower dimensional sub-space. Then, a powerful feature selection analysis is employed to improve the performance while vastly reducing the number of features that must be calculated. We compare our system to previous approaches on two challenging data sets and show superior performance. PMID:20921579

  17. Flexible least squares for approximately linear systems

    NASA Astrophysics Data System (ADS)

    Kalaba, Robert; Tesfatsion, Leigh

    1990-10-01

    A probability-free multicriteria approach is presented to the problem of filtering and smoothing when prior beliefs concerning dynamics and measurements take an approximately linear form. Consideration is given to applications in the social and biological sciences, where obtaining agreement among researchers regarding probability relations for discrepancy terms is difficult. The essence of the proposed flexible-least-squares (FLS) procedure is the cost-efficient frontier, a curve in a two-dimensional cost plane which provides an explicit and systematic way to determine the efficient trade-offs between the separate costs incurred for dynamic and measurement specification errors. The FLS estimates show how the state vector could have evolved over time in a manner minimally incompatible with the prior dynamic and measurement specifications. A FORTRAN program for implementing the FLS filtering and smoothing procedure for approximately linear systems is provided.

  18. On matrix factorization and efficient least squares solution.

    NASA Astrophysics Data System (ADS)

    Schwarzenberg-Czerny, A.

    1995-04-01

    Least squares solution of ill conditioned normal equations by Cholesky-Banachiewicz (ChB) factorization suffers from numerical problems related to near singularity and loss of accuracy. We demonstrate that the near singularity does not arise for correctly posed statistical problems. The accuracy loss is also immaterial since for nonlinear least squares the solution by Newton Raphson iterations yields machine accuracy with no regard for accuracy of an individual iteration (Wilkinson 1963). Since this accuracy may not be achieved using singular value decomposition (SVD) without additional iterations for differential corrections and since SVD is more demanding in terms of number of operations and particularly in terms of required memory, we argue that ChB factorization remains the algorithm of choice for least squares. We present a new, very compact implementation in code of Cholesky (1924) and Banachiewicz (1938b) factorization in an elegant form proposed by Banachiewicz (1942). Source listing of the code is provided. We point out that in the same publication Banachiewicz (1938) discovered LU factorization of square matrices before Crout (1941) and rediscovered factorization of the symmetric matrices after Cholesky (1924). Since the two algorithms became confused, no due credit is given to Banachiewicz in modern literature.

  19. Recursive total-least-squares adaptive filtering

    NASA Astrophysics Data System (ADS)

    Dowling, Eric M.; DeGroat, Ronald D.

    1991-12-01

    In this paper a recursive total least squares (RTLS) adaptive filter is introduced and studied. The TLS approach is more appropriate and provides more accurate results than the LS approach when there is error on both sides of the adaptive filter equation; for example, linear prediction, AR modeling, and direction finding. The RTLS filter weights are updated in time O(mr) where m is the filter order and r is the dimension of the tracked subspace. In conventional adaptive filtering problems, r equals 1, so that updates can be performed with complexity O(m). The updates are performed by tracking an orthonormal basis for the smaller of the signal or noise subspaces using a computationally efficient subspace tracking algorithm. The filter is shown to outperform both LMS and RLS in terms of tracking and steady state tap weight error norms. It is also more versatile in that it can adapt its weight in the absence of persistent excitation, i.e., when the input data correlation matrix is near rank deficient. Through simulation, the convergence and tracking properties of the filter are presented and compared with LMS and RLS.

  20. Simultaneous least squares fitter based on the Lagrange multiplier method

    NASA Astrophysics Data System (ADS)

    Guan, Ying-Hui; Lü, Xiao-Rui; Zheng, Yang-Heng; Zhu, Yong-Sheng

    2013-10-01

    We developed a least squares fitter used for extracting expected physics parameters from the correlated experimental data in high energy physics. This fitter considers the correlations among the observables and handles the nonlinearity using linearization during the χ2 minimization. This method can naturally be extended to the analysis with external inputs. By incorporating with Lagrange multipliers, the fitter includes constraints among the measured observables and the parameters of interest. We applied this fitter to the study of the D0-D¯0 mixing parameters as the test-bed based on MC simulation. The test results show that the fitter gives unbiased estimators with correct uncertainties and the approach is credible.

  1. Forecasting Istanbul monthly temperature by multivariate partial least square

    NASA Astrophysics Data System (ADS)

    Ertaç, Mefharet; Firuzan, Esin; Solum, Şenol

    2015-07-01

    Weather forecasting, especially for temperature, has always been a popular subject since it affects our daily life and always includes uncertainty as statistics does. The goals of this study are (a) to forecast monthly mean temperature by benefitting meteorological variables like temperature, humidity and rainfall; and (b) to improve the forecast ability by evaluating the forecasting errors depending upon the parameter changes and local or global forecasting methods. Approximately 100 years of meteorological data from 54 automatic meteorology observation stations of Istanbul that is the mega city of Turkey are analyzed to infer about the meteorological behaviour of the city. A new partial least square (PLS) forecasting technique based on chaotic analysis is also developed by using nonlinear time series and variable selection methods. The proposed model is also compared with artificial neural networks (ANNs), which model nonlinearly the relation between inputs and outputs by working neurons like human brain. Ordinary least square (OLS), PLS and ANN methods are used for nonlinear time series forecasting in this study. Major findings are the chaotic nature of the meteorological data of Istanbul and the best performance values of the proposed PLS model.

  2. On the Significance of Properly Weighting Sorption Data for Least Squares Analysis

    Technology Transfer Automated Retrieval System (TEKTRAN)

    One of the most commonly used models for describing phosphorus (P) sorption to soils is the Langmuir model. To obtain model parameters, the Langmuir model is fit to measured sorption data using least squares regression. Least squares regression is based on several assumptions including normally dist...

  3. Kernel-based least squares policy iteration for reinforcement learning.

    PubMed

    Xu, Xin; Hu, Dewen; Lu, Xicheng

    2007-07-01

    In this paper, we present a kernel-based least squares policy iteration (KLSPI) algorithm for reinforcement learning (RL) in large or continuous state spaces, which can be used to realize adaptive feedback control of uncertain dynamic systems. By using KLSPI, near-optimal control policies can be obtained without much a priori knowledge on dynamic models of control plants. In KLSPI, Mercer kernels are used in the policy evaluation of a policy iteration process, where a new kernel-based least squares temporal-difference algorithm called KLSTD-Q is proposed for efficient policy evaluation. To keep the sparsity and improve the generalization ability of KLSTD-Q solutions, a kernel sparsification procedure based on approximate linear dependency (ALD) is performed. Compared to the previous works on approximate RL methods, KLSPI makes two progresses to eliminate the main difficulties of existing results. One is the better convergence and (near) optimality guarantee by using the KLSTD-Q algorithm for policy evaluation with high precision. The other is the automatic feature selection using the ALD-based kernel sparsification. Therefore, the KLSPI algorithm provides a general RL method with generalization performance and convergence guarantee for large-scale Markov decision problems (MDPs). Experimental results on a typical RL task for a stochastic chain problem demonstrate that KLSPI can consistently achieve better learning efficiency and policy quality than the previous least squares policy iteration (LSPI) algorithm. Furthermore, the KLSPI method was also evaluated on two nonlinear feedback control problems, including a ship heading control problem and the swing up control of a double-link underactuated pendulum called acrobot. Simulation results illustrate that the proposed method can optimize controller performance using little a priori information of uncertain dynamic systems. It is also demonstrated that KLSPI can be applied to online learning control by incorporating

  4. A least-squares framework for Component Analysis.

    PubMed

    De la Torre, Fernando

    2012-06-01

    Over the last century, Component Analysis (CA) methods such as Principal Component Analysis (PCA), Linear Discriminant Analysis (LDA), Canonical Correlation Analysis (CCA), Locality Preserving Projections (LPP), and Spectral Clustering (SC) have been extensively used as a feature extraction step for modeling, classification, visualization, and clustering. CA techniques are appealing because many can be formulated as eigen-problems, offering great potential for learning linear and nonlinear representations of data in closed-form. However, the eigen-formulation often conceals important analytic and computational drawbacks of CA techniques, such as solving generalized eigen-problems with rank deficient matrices (e.g., small sample size problem), lacking intuitive interpretation of normalization factors, and understanding commonalities and differences between CA methods. This paper proposes a unified least-squares framework to formulate many CA methods. We show how PCA, LDA, CCA, LPP, SC, and its kernel and regularized extensions correspond to a particular instance of least-squares weighted kernel reduced rank regression (LS--WKRRR). The LS-WKRRR formulation of CA methods has several benefits: 1) provides a clean connection between many CA techniques and an intuitive framework to understand normalization factors; 2) yields efficient numerical schemes to solve CA techniques; 3) overcomes the small sample size problem; 4) provides a framework to easily extend CA methods. We derive weighted generalizations of PCA, LDA, SC, and CCA, and several new CA techniques. PMID:21911913

  5. An Incremental Weighted Least Squares Approach to Surface Lights Fields

    NASA Astrophysics Data System (ADS)

    Coombe, Greg; Lastra, Anselmo

    An Image-Based Rendering (IBR) approach to appearance modelling enables the capture of a wide variety of real physical surfaces with complex reflectance behaviour. The challenges with this approach are handling the large amount of data, rendering the data efficiently, and previewing the model as it is being constructed. In this paper, we introduce the Incremental Weighted Least Squares approach to the representation and rendering of spatially and directionally varying illumination. Each surface patch consists of a set of Weighted Least Squares (WLS) node centers, which are low-degree polynomial representations of the anisotropic exitant radiance. During rendering, the representations are combined in a non-linear fashion to generate a full reconstruction of the exitant radiance. The rendering algorithm is fast, efficient, and implemented entirely on the GPU. The construction algorithm is incremental, which means that images are processed as they arrive instead of in the traditional batch fashion. This human-in-the-loop process enables the user to preview the model as it is being constructed and to adapt to over-sampling and under-sampling of the surface appearance.

  6. Local validation of EU-DEM using Least Squares Collocation

    NASA Astrophysics Data System (ADS)

    Ampatzidis, Dimitrios; Mouratidis, Antonios; Gruber, Christian; Kampouris, Vassilios

    2016-04-01

    In the present study we are dealing with the evaluation of the European Digital Elevation Model (EU-DEM) in a limited area, covering few kilometers. We compare EU-DEM derived vertical information against orthometric heights obtained by classical trigonometric leveling for an area located in Northern Greece. We apply several statistical tests and we initially fit a surface model, in order to quantify the existing biases and outliers. Finally, we implement a methodology for orthometric heights prognosis, using the Least Squares Collocation for the remaining residuals of the first step (after the fitted surface application). Our results, taking into account cross validation points, reveal a local consistency between EU-DEM and official heights, which is better than 1.4 meters.

  7. Estimating parameter of influenza transmission using regularized least square

    NASA Astrophysics Data System (ADS)

    Nuraini, N.; Syukriah, Y.; Indratno, S. W.

    2014-02-01

    Transmission process of influenza can be presented in a mathematical model as a non-linear differential equations system. In this model the transmission of influenza is determined by the parameter of contact rate of the infected host and susceptible host. This parameter will be estimated using a regularized least square method where the Finite Element Method and Euler Method are used for approximating the solution of the SIR differential equation. The new infected data of influenza from CDC is used to see the effectiveness of the method. The estimated parameter represents the contact rate proportion of transmission probability in a day which can influence the number of infected people by the influenza. Relation between the estimated parameter and the number of infected people by the influenza is measured by coefficient of correlation. The numerical results show positive correlation between the estimated parameters and the infected people.

  8. Material characterization via least squares support vector machines

    NASA Astrophysics Data System (ADS)

    Swaddiwudhipong, S.; Tho, K. K.; Liu, Z. S.; Hua, J.; Ooi, N. S. B.

    2005-09-01

    Analytical methods to interpret the load indentation curves are difficult to formulate and execute directly due to material and geometric nonlinearities as well as complex contact interactions. In the present study, a new approach based on the least squares support vector machines (LS-SVMs) is adopted in the characterization of materials obeying power law strain-hardening. The input data for training and verification of the LS-SVM model are obtained from 1000 large strain-large deformation finite element analyses which were carried out earlier to simulate indentation tests. The proposed LS-SVM model relates the characteristics of the indentation load-displacement curve directly to the elasto-plastic material properties without resorting to any iterative schemes. The tuned LS-SVM model is able to accurately predict the material properties when presented with new sets of load-indentation curves which were not used in the training and verification of the model.

  9. Evaluation of fuzzy inference systems using fuzzy least squares

    NASA Technical Reports Server (NTRS)

    Barone, Joseph M.

    1992-01-01

    Efforts to develop evaluation methods for fuzzy inference systems which are not based on crisp, quantitative data or processes (i.e., where the phenomenon the system is built to describe or control is inherently fuzzy) are just beginning. This paper suggests that the method of fuzzy least squares can be used to perform such evaluations. Regressing the desired outputs onto the inferred outputs can provide both global and local measures of success. The global measures have some value in an absolute sense, but they are particularly useful when competing solutions (e.g., different numbers of rules, different fuzzy input partitions) are being compared. The local measure described here can be used to identify specific areas of poor fit where special measures (e.g., the use of emphatic or suppressive rules) can be applied. Several examples are discussed which illustrate the applicability of the method as an evaluation tool.

  10. 2-D weighted least-squares phase unwrapping

    DOEpatents

    Ghiglia, Dennis C.; Romero, Louis A.

    1995-01-01

    Weighted values of interferometric signals are unwrapped by determining the least squares solution of phase unwrapping for unweighted values of the interferometric signals; and then determining the least squares solution of phase unwrapping for weighted values of the interferometric signals by preconditioned conjugate gradient methods using the unweighted solutions as preconditioning values. An output is provided that is representative of the least squares solution of phase unwrapping for weighted values of the interferometric signals.

  11. 2-D weighted least-squares phase unwrapping

    DOEpatents

    Ghiglia, D.C.; Romero, L.A.

    1995-06-13

    Weighted values of interferometric signals are unwrapped by determining the least squares solution of phase unwrapping for unweighted values of the interferometric signals; and then determining the least squares solution of phase unwrapping for weighted values of the interferometric signals by preconditioned conjugate gradient methods using the unweighted solutions as preconditioning values. An output is provided that is representative of the least squares solution of phase unwrapping for weighted values of the interferometric signals. 6 figs.

  12. Spreadsheet for designing valid least-squares calibrations: A tutorial.

    PubMed

    Bettencourt da Silva, Ricardo J N

    2016-02-01

    Instrumental methods of analysis are used to define the price of goods, the compliance of products with a regulation, or the outcome of fundamental or applied research. These methods can only play their role properly if reported information is objective and their quality is fit for the intended use. If measurement results are reported with an adequately small measurement uncertainty both of these goals are achieved. The evaluation of the measurement uncertainty can be performed by the bottom-up approach, that involves a detailed description of the measurement process, or using a pragmatic top-down approach that quantify major uncertainty components from global performance data. The bottom-up approach is not so frequently used due to the need to master the quantification of individual components responsible for random and systematic effects that affect measurement results. This work presents a tutorial that can be easily used by non-experts in the accurate evaluation of the measurement uncertainty of instrumental methods of analysis calibrated using least-squares regressions. The tutorial includes the definition of the calibration interval, the assessments of instrumental response homoscedasticity, the definition of calibrators preparation procedure required for least-squares regression model application, the assessment of instrumental response linearity and the evaluation of measurement uncertainty. The developed measurement model is only applicable in calibration ranges where signal precision is constant. A MS-Excel file is made available to allow the easy application of the tutorial. This tool can be useful for cases where top-down approaches cannot produce results with adequately low measurement uncertainty. An example of the application of this tool to the determination of nitrate in water by ion chromatography is presented. PMID:26653439

  13. Orthogonalizing EM: A design-based least squares algorithm

    PubMed Central

    Xiong, Shifeng; Dai, Bin; Huling, Jared; Qian, Peter Z. G.

    2016-01-01

    We introduce an efficient iterative algorithm, intended for various least squares problems, based on a design of experiments perspective. The algorithm, called orthogonalizing EM (OEM), works for ordinary least squares and can be easily extended to penalized least squares. The main idea of the procedure is to orthogonalize a design matrix by adding new rows and then solve the original problem by embedding the augmented design in a missing data framework. We establish several attractive theoretical properties concerning OEM. For the ordinary least squares with a singular regression matrix, an OEM sequence converges to the Moore-Penrose generalized inverse-based least squares estimator. For ordinary and penalized least squares with various penalties, it converges to a point having grouping coherence for fully aliased regression matrices. Convergence and the convergence rate of the algorithm are examined. Finally, we demonstrate that OEM is highly efficient for large-scale least squares and penalized least squares problems, and is considerably faster than competing methods when n is much larger than p. Supplementary materials for this article are available online. PMID:27499558

  14. Least square based method for obtaining one-particle spectral functions from temperature Green functions

    NASA Astrophysics Data System (ADS)

    Liu, Jun

    2013-02-01

    A least square based fitting scheme is proposed to extract an optimal one-particle spectral function from any one-particle temperature Green function. It uses the existing non-negative least square (NNLS) fit algorithm to do the fit, and Tikhonov regularization to help with possible numerical singular behaviors. By flexibly adding delta peaks to represent very sharp features of the target spectrum, this scheme guarantees a global minimization of the fitted residue. The performance of this scheme is manifested with diverse physical examples. The proposed scheme is shown to be comparable in performance to the standard Padé analytic continuation scheme.

  15. Iterative least squares method for global positioning system

    NASA Astrophysics Data System (ADS)

    He, Y.; Bilgic, A.

    2011-08-01

    The efficient implementation of positioning algorithms is investigated for Global Positioning System (GPS). In order to do the positioning, the pseudoranges between the receiver and the satellites are required. The most commonly used algorithm for position computation from pseudoranges is non-linear Least Squares (LS) method. Linearization is done to convert the non-linear system of equations into an iterative procedure, which requires the solution of a linear system of equations in each iteration, i.e. linear LS method is applied iteratively. CORDIC-based approximate rotations are used while computing the QR decomposition for solving the LS problem in each iteration. By choosing accuracy of the approximation, e.g. with a chosen number of optimal CORDIC angles per rotation, the LS computation can be simplified. The accuracy of the positioning results is compared for various numbers of required iterations and various approximation accuracies using real GPS data. The results show that very coarse approximations are sufficient for reasonable positioning accuracy. Therefore, the presented method reduces the computational complexity significantly and is highly suited for hardware implementation.

  16. A least squares closure approximation for liquid crystalline polymers

    NASA Astrophysics Data System (ADS)

    Sievenpiper, Traci Ann

    2011-12-01

    An introduction to existing closure schemes for the Doi-Hess kinetic theory of liquid crystalline polymers is provided. A new closure scheme is devised based on a least squares fit of a linear combination of the Doi, Tsuji-Rey, Hinch-Leal I, and Hinch-Leal II closure schemes. The orientation tensor and rate-of-strain tensor are fit separately using data generated from the kinetic solution of the Smoluchowski equation. The known behavior of the kinetic solution and existing closure schemes at equilibrium is compared with that of the new closure scheme. The performance of the proposed closure scheme in simple shear flow for a variety of shear rates and nematic polymer concentrations is examined, along with that of the four selected existing closure schemes. The flow phase diagram for the proposed closure scheme under the conditions of shear flow is constructed and compared with that of the kinetic solution. The study of the closure scheme is extended to the simulation of nematic polymers in plane Couette cells. The results are compared with existing kinetic simulations for a Landau-deGennes mesoscopic model with the application of a parameterized closure approximation. The proposed closure scheme is shown to produce a reasonable approximation to the kinetic results in the case of simple shear flow and plane Couette flow.

  17. Parsimonious extreme learning machine using recursive orthogonal least squares.

    PubMed

    Wang, Ning; Er, Meng Joo; Han, Min

    2014-10-01

    Novel constructive and destructive parsimonious extreme learning machines (CP- and DP-ELM) are proposed in this paper. By virtue of the proposed ELMs, parsimonious structure and excellent generalization of multiinput-multioutput single hidden-layer feedforward networks (SLFNs) are obtained. The proposed ELMs are developed by innovative decomposition of the recursive orthogonal least squares procedure into sequential partial orthogonalization (SPO). The salient features of the proposed approaches are as follows: 1) Initial hidden nodes are randomly generated by the ELM methodology and recursively orthogonalized into an upper triangular matrix with dramatic reduction in matrix size; 2) the constructive SPO in the CP-ELM focuses on the partial matrix with the subcolumn of the selected regressor including nonzeros as the first column while the destructive SPO in the DP-ELM operates on the partial matrix including elements determined by the removed regressor; 3) termination criteria for CP- and DP-ELM are simplified by the additional residual error reduction method; and 4) the output weights of the SLFN need not be solved in the model selection procedure and is derived from the final upper triangular equation by backward substitution. Both single- and multi-output real-world regression data sets are used to verify the effectiveness and superiority of the CP- and DP-ELM in terms of parsimonious architecture and generalization accuracy. Innovative applications to nonlinear time-series modeling demonstrate superior identification results. PMID:25291736

  18. PRINCIPAL COMPONENTS ANALYSIS AND PARTIAL LEAST SQUARES REGRESSION

    EPA Science Inventory

    The mathematics behind the techniques of principal component analysis and partial least squares regression is presented in detail, starting from the appropriate extreme conditions. he meaning of the resultant vectors and many of their mathematical interrelationships are also pres...

  19. A Comparison of the Method of Least Squares and the Method of Averages. Classroom Notes

    ERIC Educational Resources Information Center

    Glaister, P.

    2004-01-01

    Two techniques for determining a straight line fit to data are compared. This article reviews two simple techniques for fitting a straight line to a set of data, namely the method of averages and the method of least squares. These methods are compared by showing the results of a simple analysis, together with a number of tests based on randomized…

  20. Measurement and fitting techniques for the assessment of material nonlinearity using nonlinear Rayleigh waves

    SciTech Connect

    Torello, David; Kim, Jin-Yeon; Qu, Jianmin; Jacobs, Laurence J.

    2015-03-31

    This research considers the effects of diffraction, attenuation, and the nonlinearity of generating sources on measurements of nonlinear ultrasonic Rayleigh wave propagation. A new theoretical framework for correcting measurements made with air-coupled and contact piezoelectric receivers for the aforementioned effects is provided based on analytical models and experimental considerations. A method for extracting the nonlinearity parameter β{sub 11} is proposed based on a nonlinear least squares curve-fitting algorithm that is tailored for Rayleigh wave measurements. Quantitative experiments are conducted to confirm the predictions for the nonlinearity of the piezoelectric source and to demonstrate the effectiveness of the curve-fitting procedure. These experiments are conducted on aluminum 2024 and 7075 specimens and a β{sub 11}{sup 7075}/β{sub 11}{sup 2024} measure of 1.363 agrees well with previous literature and earlier work.

  1. Measurement and fitting techniques for the assessment of material nonlinearity using nonlinear Rayleigh waves

    NASA Astrophysics Data System (ADS)

    Torello, David; Kim, Jin-Yeon; Qu, Jianmin; Jacobs, Laurence J.

    2015-03-01

    This research considers the effects of diffraction, attenuation, and the nonlinearity of generating sources on measurements of nonlinear ultrasonic Rayleigh wave propagation. A new theoretical framework for correcting measurements made with air-coupled and contact piezoelectric receivers for the aforementioned effects is provided based on analytical models and experimental considerations. A method for extracting the nonlinearity parameter β11 is proposed based on a nonlinear least squares curve-fitting algorithm that is tailored for Rayleigh wave measurements. Quantitative experiments are conducted to confirm the predictions for the nonlinearity of the piezoelectric source and to demonstrate the effectiveness of the curve-fitting procedure. These experiments are conducted on aluminum 2024 and 7075 specimens and a β117075/β112024 measure of 1.363 agrees well with previous literature and earlier work.

  2. A Least-Squares Transport Equation Compatible with Voids

    SciTech Connect

    Hansen, Jon; Peterson, Jacob; Morel, Jim; Ragusa, Jean; Wang, Yaqi

    2014-12-01

    Standard second-order self-adjoint forms of the transport equation, such as the even-parity, odd-parity, and self-adjoint angular flux equation, cannot be used in voids. Perhaps more important, they experience numerical convergence difficulties in near-voids. Here we present a new form of a second-order self-adjoint transport equation that has an advantage relative to standard forms in that it can be used in voids or near-voids. Our equation is closely related to the standard least-squares form of the transport equation with both equations being applicable in a void and having a nonconservative analytic form. However, unlike the standard least-squares form of the transport equation, our least-squares equation is compatible with source iteration. It has been found that the standard least-squares form of the transport equation with a linear-continuous finite-element spatial discretization has difficulty in the thick diffusion limit. Here we extensively test the 1D slab-geometry version of our scheme with respect to void solutions, spatial convergence rate, and the intermediate and thick diffusion limits. We also define an effective diffusion synthetic acceleration scheme for our discretization. Our conclusion is that our least-squares Sn formulation represents an excellent alternative to existing second-order Sn transport formulations

  3. Application of the Polynomial-Based Least Squares and Total Least Squares Models for the Attenuated Total Reflection Fourier Transform Infrared Spectra of Binary Mixtures of Hydroxyl Compounds.

    PubMed

    Shan, Peng; Peng, Silong; Zhao, Yuhui; Tang, Liang

    2016-03-01

    An analysis of binary mixtures of hydroxyl compound by Attenuated Total Reflection Fourier transform infrared spectroscopy (ATR FT-IR) and classical least squares (CLS) yield large model error due to the presence of unmodeled components such as H-bonded components. To accommodate these spectral variations, polynomial-based least squares (LSP) and polynomial-based total least squares (TLSP) are proposed to capture the nonlinear absorbance-concentration relationship. LSP is based on assuming that only absorbance noise exists; while TLSP takes both absorbance noise and concentration noise into consideration. In addition, based on different solving strategy, two optimization algorithms (limited-memory Broyden-Fletcher-Goldfarb-Shanno (LBFGS) algorithm and Levenberg-Marquardt (LM) algorithm) are combined with TLSP and then two different TLSP versions (termed as TLSP-LBFGS and TLSP-LM) are formed. The optimum order of each nonlinear model is determined by cross-validation. Comparison and analyses of the four models are made from two aspects: absorbance prediction and concentration prediction. The results for water-ethanol solution and ethanol-ethyl lactate solution show that LSP, TLSP-LBFGS, and TLSP-LM can, for both absorbance prediction and concentration prediction, obtain smaller root mean square error of prediction than CLS. Additionally, they can also greatly enhance the accuracy of estimated pure component spectra. However, from the view of concentration prediction, the Wilcoxon signed rank test shows that there is no statistically significant difference between each nonlinear model and CLS. PMID:26810185

  4. Simulation of Foam Divot Weight on External Tank Utilizing Least Squares and Neural Network Methods

    NASA Technical Reports Server (NTRS)

    Chamis, Christos C.; Coroneos, Rula M.

    2007-01-01

    Simulation of divot weight in the insulating foam, associated with the external tank of the U.S. space shuttle, has been evaluated using least squares and neural network concepts. The simulation required models based on fundamental considerations that can be used to predict under what conditions voids form, the size of the voids, and subsequent divot ejection mechanisms. The quadratic neural networks were found to be satisfactory for the simulation of foam divot weight in various tests associated with the external tank. Both linear least squares method and the nonlinear neural network predicted identical results.

  5. Regularized total least squares approach for nonconvolutional linear inverse problems.

    PubMed

    Zhu, W; Wang, Y; Galatsanos, N P; Zhang, J

    1999-01-01

    In this correspondence, a solution is developed for the regularized total least squares (RTLS) estimate in linear inverse problems where the linear operator is nonconvolutional. Our approach is based on a Rayleigh quotient (RQ) formulation of the TLS problem, and we accomplish regularization by modifying the RQ function to enforce a smooth solution. A conjugate gradient algorithm is used to minimize the modified RQ function. As an example, the proposed approach has been applied to the perturbation equation encountered in optical tomography. Simulation results show that this method provides more stable and accurate solutions than the regularized least squares and a previously reported total least squares approach, also based on the RQ formulation. PMID:18267442

  6. A note on the limitations of lattice least squares

    NASA Technical Reports Server (NTRS)

    Gillis, J. T.; Gustafson, C. L.; Mcgraw, G. A.

    1988-01-01

    This paper quantifies the known limitation of lattice least squares to ARX models in terms of the dynamic properties of the system being modeled. This allows determination of the applicability of lattice least squares in a given situation. The central result is that an equivalent ARX model exists for an ARMAX system if and only if the ARMAX system has no transmission zeros from the noise port to the output port. The technique used to prove this fact is a construction using the matrix fractional description of the system. The final section presents two computational examples.

  7. Least-Squares Approximation of an Improper Correlation Matrix by a Proper One.

    ERIC Educational Resources Information Center

    Knol, Dirk L.; ten Berge, Jos M. F.

    1989-01-01

    An algorithm, based on a solution for C. I. Mosier's oblique Procrustes rotation problem, is presented for the best least-squares fitting correlation matrix approximating a given missing value or improper correlation matrix. Results are of interest for missing value and tetrachoric correlation, indefinite matrix correlation, and constrained…

  8. Analysis of total least squares in estimating the parameters of a mortar trajectory

    SciTech Connect

    Lau, D.L.; Ng, L.C.

    1994-12-01

    Least Squares (LS) is a method of curve fitting used with the assumption that error exists in the observation vector. The method of Total Least Squares (TLS) is more useful in cases where there is error in the data matrix as well as the observation vector. This paper describes work done in comparing the LS and TLS results for parameter estimation of a mortar trajectory based on a time series of angular observations. To improve the results, we investigated several derivations of the LS and TLS methods, and early findings show TLS provided slightly, 10%, improved results over the LS method.

  9. SAS Partial Least Squares (PLS) for Discriminant Analysis

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The objective of this work was to implement discriminant analysis using SAS partial least squares (PLS) regression for analysis of spectral data. This was done in combination with previous efforts which implemented data pre-treatments including scatter correction, derivatives, mean centering, and v...

  10. On the Routh approximation technique and least squares errors

    NASA Technical Reports Server (NTRS)

    Aburdene, M. F.; Singh, R.-N. P.

    1979-01-01

    A new method for calculating the coefficients of the numerator polynomial of the direct Routh approximation method (DRAM) using the least square error criterion is formulated. The necessary conditions have been obtained in terms of algebraic equations. The method is useful for low frequency as well as high frequency reduced-order models.

  11. Least-Squares Adaptive Control Using Chebyshev Orthogonal Polynomials

    NASA Technical Reports Server (NTRS)

    Nguyen, Nhan T.; Burken, John; Ishihara, Abraham

    2011-01-01

    This paper presents a new adaptive control approach using Chebyshev orthogonal polynomials as basis functions in a least-squares functional approximation. The use of orthogonal basis functions improves the function approximation significantly and enables better convergence of parameter estimates. Flight control simulations demonstrate the effectiveness of the proposed adaptive control approach.

  12. Least squares approximation of two-dimensional FIR digital filters

    NASA Astrophysics Data System (ADS)

    Alliney, S.; Sgallari, F.

    1980-02-01

    In this paper, a new method for the synthesis of two-dimensional FIR digital filters is presented. The method is based on a least-squares approximation of the ideal frequency response; an orthogonality property of certain functions, related to the frequency sampling design, improves the computational efficiency.

  13. Speckle reduction by phase-based weighted least squares.

    PubMed

    Zhu, Lei; Wang, Weiming; Qin, Jing; Heng, Pheng-Ann

    2014-01-01

    Although ultrasonography has been widely used in clinical applications, the doctor suffers great difficulties in diagnosis due to the artifacts of ultrasound images, especially the speckle noise. This paper proposes a novel framework for speckle reduction by using a phase-based weighted least squares optimization. The proposed approach can effectively smooth out speckle noise while preserving the features in the image, e.g., edges with different contrasts. To this end, we first employ a local phase-based measure, which is theoretically intensity-invariant, to extract the edge map from the input image. The edge map is then incorporated into the weighted least squares framework to supervise the optimization during despeckling, so that low contrast edges can be retained while the noise has been greatly removed. Experimental results in synthetic and clinical ultrasound images demonstrate that our approach performs better than state-of-the-art methods. PMID:25570846

  14. Least-squares estimation of batch culture kinetic parameters.

    PubMed

    Ong, S L

    1983-10-01

    This article concerns the development of a simple and effective least-squares procedure for estimating the kinetic parameters in Monod expressions from batch culture data. The basic approach employed in this work was to translate the problem of parameter estimation to a mathematical model containing a single decision variable. The resulting model was then solved by an efficient one-dimensional search algorithm which can be adapted to any microcomputer or advanced programmable calculator. The procedure was tested on synthetic data (substrate concentrations) with different types and levels of error. The effect of endogeneous respiration on the estimated values of the kinetic parameters was also assessed. From the results of these analyses the least-squares procedure developed was concluded to be very effective. PMID:18548565

  15. Assessment of weighted-least-squares-based gas path analysis

    NASA Astrophysics Data System (ADS)

    Doel, D. L.

    1994-04-01

    Manufacturers of gas turbines have searched for three decades for a reliable way to use gas path measurements to determine the health of jet engine components. They have been hindered in this pursuit by the quality of the measurements used to carry out the analysis. Engine manufacturers have chosen weighted-least-squares techniques to reduce the inaccuracy caused by sensor error. While these algorithms are clearly an improvement over the previous generation of gas path analysis programs, they still fail in many situations. This paper describes some of the failures and explores their relationship to the underlying analysis technique. It also describes difficulties in implementing a gas path analysis program. The paper concludes with an appraisal of weighted-least-squares-based gas path analysis.

  16. Weighted discrete least-squares polynomial approximation using randomized quadratures

    NASA Astrophysics Data System (ADS)

    Zhou, Tao; Narayan, Akil; Xiu, Dongbin

    2015-10-01

    We discuss the problem of polynomial approximation of multivariate functions using discrete least squares collocation. The problem stems from uncertainty quantification (UQ), where the independent variables of the functions are random variables with specified probability measure. We propose to construct the least squares approximation on points randomly and uniformly sampled from tensor product Gaussian quadrature points. We analyze the stability properties of this method and prove that the method is asymptotically stable, provided that the number of points scales linearly (up to a logarithmic factor) with the cardinality of the polynomial space. Specific results in both bounded and unbounded domains are obtained, along with a convergence result for Chebyshev measure. Numerical examples are provided to verify the theoretical results.

  17. Least-squares finite element methods for quantum chromodynamics

    SciTech Connect

    Ketelsen, Christian; Brannick, J; Manteuffel, T; Mccormick, S

    2008-01-01

    A significant amount of the computational time in large Monte Carlo simulations of lattice quantum chromodynamics (QCD) is spent inverting the discrete Dirac operator. Unfortunately, traditional covariant finite difference discretizations of the Dirac operator present serious challenges for standard iterative methods. For interesting physical parameters, the discretized operator is large and ill-conditioned, and has random coefficients. More recently, adaptive algebraic multigrid (AMG) methods have been shown to be effective preconditioners for Wilson's discretization of the Dirac equation. This paper presents an alternate discretization of the Dirac operator based on least-squares finite elements. The discretization is systematically developed and physical properties of the resulting matrix system are discussed. Finally, numerical experiments are presented that demonstrate the effectiveness of adaptive smoothed aggregation ({alpha}SA ) multigrid as a preconditioner for the discrete field equations resulting from applying the proposed least-squares FE formulation to a simplified test problem, the 2d Schwinger model of quantum electrodynamics.

  18. Anisotropy minimization via least squares method for transformation optics.

    PubMed

    Junqueira, Mateus A F C; Gabrielli, Lucas H; Spadoti, Danilo H

    2014-07-28

    In this work the least squares method is used to reduce anisotropy in transformation optics technique. To apply the least squares method a power series is added on the coordinate transformation functions. The series coefficients were calculated to reduce the deviations in Cauchy-Riemann equations, which, when satisfied, result in both conformal transformations and isotropic media. We also present a mathematical treatment for the special case of transformation optics to design waveguides. To demonstrate the proposed technique a waveguide with a 30° of bend and with a 50% of increase in its output width was designed. The results show that our technique is simultaneously straightforward to be implement and effective in reducing the anisotropy of the transformation for an extremely low value close to zero. PMID:25089468

  19. Compressible flow calculations employing the Galerkin/least-squares method

    NASA Technical Reports Server (NTRS)

    Shakib, F.; Hughes, T. J. R.; Johan, Zdenek

    1989-01-01

    A multielement group, domain decomposition algorithm is presented for solving linear nonsymmetric systems arising in the finite-element analysis of compressible flows employing the Galerkin/least-squares method. The iterative strategy employed is based on the generalized minimum residual (GMRES) procedure originally proposed by Saad and Shultz. Two levels of preconditioning are investigated. Applications to problems of high-speed compressible flow illustrate the effectiveness of the scheme.

  20. Least squares restoration of multi-channel images

    NASA Technical Reports Server (NTRS)

    Chin, Roland T.; Galatsanos, Nikolas P.

    1989-01-01

    In this paper, a least squares filter for the restoration of multichannel imagery is presented. The restoration filter is based on a linear, space-invariant imaging model and makes use of an iterative matrix inversion algorithm. The restoration utilizes both within-channel (spatial) and cross-channel information as constraints. Experiments using color images (three-channel imagery with red, green, and blue components) were performed to evaluate the filter's performance and to compare it with other monochrome and multichannel filters.

  1. Generalized Least Squares Estimators in the Analysis of Covariance Structures.

    ERIC Educational Resources Information Center

    Browne, Michael W.

    This paper concerns situations in which a p x p covariance matrix is a function of an unknown q x 1 parameter vector y-sub-o. Notation is defined in the second section, and some algebraic results used in subsequent sections are given. Section 3 deals with asymptotic properties of generalized least squares (G.L.S.) estimators of y-sub-o. Section 4…

  2. Least-squares finite element method for fluid dynamics

    NASA Technical Reports Server (NTRS)

    Jiang, Bo-Nan; Povinelli, Louis A.

    1989-01-01

    An overview is given of new developments of the least squares finite element method (LSFEM) in fluid dynamics. Special emphasis is placed on the universality of LSFEM; the symmetry and positiveness of the algebraic systems obtained from LSFEM; the accommodation of LSFEM to equal order interpolations for incompressible viscous flows; and the natural numerical dissipation of LSFEM for convective transport problems and high speed compressible flows. The performance of LSFEM is illustrated by numerical examples.

  3. A new least-squares transport equation compatible with voids

    SciTech Connect

    Hansen, J. B.; Morel, J. E.

    2013-07-01

    We define a new least-squares transport equation that is applicable in voids, can be solved using source iteration with diffusion-synthetic acceleration, and requires only the solution of an independent set of second-order self-adjoint equations for each direction during each source iteration. We derive the equation, discretize it using the S{sub n} method in conjunction with a linear-continuous finite-element method in space, and computationally demonstrate various of its properties. (authors)

  4. Multilevel first-order system least squares for PDEs

    SciTech Connect

    McCormick, S.

    1994-12-31

    The purpose of this talk is to analyze the least-squares finite element method for second-order convection-diffusion equations written as a first-order system. In general, standard Galerkin finite element methods applied to non-self-adjoint elliptic equations with significant convection terms exhibit a variety of deficiencies, including oscillations or nonmonotonicity of the solution and poor approximation of its derivatives, A variety of stabilization techniques, such as up-winding, Petrov-Galerkin, and stream-line diffusion approximations, have been introduced to eliminate these and other drawbacks of standard Galerkin methods. Yet, although significant progress has been made, convection-diffusion problems remain among the more difficult problems to solve numerically. The first-order system least-squares approach promises to overcome these deficiencies. This talk develops ellipticity estimates and discretization error bounds for elliptic equations (with lower order terms) that are reformulated as a least-squares problem for an equivalent first-order system. The main results are the proofs of ellipticity and optimal convergence of multiplicative and additive solvers of the discrete systems.

  5. Partial least squares Cox regression for genome-wide data.

    PubMed

    Nygård, Ståle; Borgan, Ornulf; Lingjaerde, Ole Christian; Størvold, Hege Leite

    2008-06-01

    Most methods for survival prediction from high-dimensional genomic data combine the Cox proportional hazards model with some technique of dimension reduction, such as partial least squares regression (PLS). Applying PLS to the Cox model is not entirely straightforward, and multiple approaches have been proposed. The method of Park etal. (Bioinformatics 18(Suppl. 1):S120-S127, 2002) uses a reformulation of the Cox likelihood to a Poisson type likelihood, thereby enabling estimation by iteratively reweighted partial least squares for generalized linear models. We propose a modification of the method of Park et al. (2002) such that estimates of the baseline hazard and the gene effects are obtained in separate steps. The resulting method has several advantages over the method of Park et al. (2002) and other existing Cox PLS approaches, as it allows for estimation of survival probabilities for new patients, enables a less memory-demanding estimation procedure, and allows for incorporation of lower-dimensional non-genomic variables like disease grade and tumor thickness. We also propose to combine our Cox PLS method with an initial gene selection step in which genes are ordered by their Cox score and only the highest-ranking k% of the genes are retained, obtaining a so-called supervised partial least squares regression method. In simulations, both the unsupervised and the supervised version outperform other Cox PLS methods. PMID:18188699

  6. Recursive least-squares learning algorithms for neural networks

    SciTech Connect

    Lewis, P.S. ); Hwang, Jenq-Neng . Dept. of Electrical Engineering)

    1990-01-01

    This paper presents the development of a pair of recursive least squares (RLS) algorithms for online training of multilayer perceptrons, which are a class of feedforward artificial neural networks. These algorithms incorporate second order information about the training error surface in order to achieve faster learning rates than are possible using first order gradient descent algorithms such as the generalized delta rule. A least squares formulation is derived from a linearization of the training error function. Individual training pattern errors are linearized about the network parameters that were in effect when the pattern was presented. This permits the recursive solution of the least squares approximation, either via conventional RLS recursions or by recursive QR decomposition-based techniques. The computational complexity of the update is in the order of (N{sup 2}), where N is the number of network parameters. This is due to the estimation of the N {times} N inverse Hessian matrix. Less computationally intensive approximations of the RLS algorithms can be easily derived by using only block diagonal elements of this matrix, thereby partitioning the learning into independent sets. A simulation example is presented in which a neural network is trained to approximate a two dimensional Gaussian bump. In this example, RLS training required an order of magnitude fewer iterations on average (527) than did training with the generalized delta rule (6331). 14 refs., 3 figs.

  7. Preprocessing Inconsistent Linear System for a Meaningful Least Squares Solution

    NASA Technical Reports Server (NTRS)

    Sen, Syamal K.; Shaykhian, Gholam Ali

    2011-01-01

    Mathematical models of many physical/statistical problems are systems of linear equations. Due to measurement and possible human errors/mistakes in modeling/data, as well as due to certain assumptions to reduce complexity, inconsistency (contradiction) is injected into the model, viz. the linear system. While any inconsistent system irrespective of the degree of inconsistency has always a least-squares solution, one needs to check whether an equation is too much inconsistent or, equivalently too much contradictory. Such an equation will affect/distort the least-squares solution to such an extent that renders it unacceptable/unfit to be used in a real-world application. We propose an algorithm which (i) prunes numerically redundant linear equations from the system as these do not add any new information to the model, (ii) detects contradictory linear equations along with their degree of contradiction (inconsistency index), (iii) removes those equations presumed to be too contradictory, and then (iv) obtain the minimum norm least-squares solution of the acceptably inconsistent reduced linear system. The algorithm presented in Matlab reduces the computational and storage complexities and also improves the accuracy of the solution. It also provides the necessary warning about the existence of too much contradiction in the model. In addition, we suggest a thorough relook into the mathematical modeling to determine the reason why unacceptable contradiction has occurred thus prompting us to make necessary corrections/modifications to the models - both mathematical and, if necessary, physical.

  8. Solving linear inequalities in a least squares sense

    SciTech Connect

    Bramley, R.; Winnicka, B.

    1994-12-31

    Let A {element_of} {Re}{sup mxn} be an arbitrary real matrix, and let b {element_of} {Re}{sup m} a given vector. A familiar problem in computational linear algebra is to solve the system Ax = b in a least squares sense; that is, to find an x* minimizing {parallel}Ax {minus} b{parallel}, where {parallel} {center_dot} {parallel} refers to the vector two-norm. Such an x* solves the normal equations A{sup T}(Ax {minus} b) = 0, and the optimal residual r* = b {minus} Ax* is unique (although x* need not be). The least squares problem is usually interpreted as corresponding to multiple observations, represented by the rows of A and b, on a vector of data x. The observations may be inconsistent, and in this case a solution is sought that minimizes the norm of the residuals. A less familiar problem to numerical linear algebraists is the solution of systems of linear inequalities Ax {le} b in a least squares sense, but the motivation is similar: if a set of observations places upper or lower bounds on linear combinations of variables, the authors want to find x* minimizing {parallel} (Ax {minus} b){sub +} {parallel}, where the i{sup th} component of the vector v{sub +} is the maximum of zero and the i{sup th} component of v.

  9. Least-squares framework for projection MRI reconstruction

    NASA Astrophysics Data System (ADS)

    Gregor, Jens; Rannou, Fernando

    2001-07-01

    Magnetic resonance signals that have very short relaxation times are conveniently sampled in a spherical fashion. We derive a least squares framework for reconstructing three-dimensional source distribution images from such data. Using a finite-series approach, the image is represented as a weighted sum of translated Kaiser-Bessel window functions. The Radon transform thereof establishes the connection with the projection data that one can obtain from the radial sampling trajectories. The resulting linear system of equations is sparse, but quite large. To reduce the size of the problem, we introduce focus of attention. Based on the theory of support functions, this data-driven preprocessing scheme eliminates equations and unknowns that merely represent the background. The image reconstruction and the focus of attention both require a least squares solution to be computed. We describe a projected gradient approach that facilitates a non-negativity constrained version of the powerful LSQR algorithm. In order to ensure reasonable execution times, the least squares computation can be distributed across a network of PCs and/or workstations. We discuss how to effectively parallelize the NN-LSQR algorithm. We close by presenting results from experimental work that addresses both computational issues and image quality using a mathematical phantom.

  10. A note on the total least squares problem for coplanar points

    SciTech Connect

    Lee, S.L.

    1994-09-01

    The Total Least Squares (TLS) fit to the points (x{sub k}, y{sub k}), k = 1, {hor_ellipsis}, n, minimizes the sum of the squares of the perpendicular distances from the points to the line. This sum is the TLS error, and minimizing its magnitude is appropriate if x{sub k} and y{sub k} are uncertain. A priori formulas for the TLS fit and TLS error to coplanar points were originally derived by Pearson, and they are expressed in terms of the mean, standard deviation and correlation coefficient of the data. In this note, these TLS formulas are derived in a more elementary fashion. The TLS fit is obtained via the ordinary least squares problem and the algebraic properties of complex numbers. The TLS error is formulated in terms of the triangle inequality for complex numbers.

  11. Multivariat least-squares methods applied to the quantitative spectral analysis of multicomponent samples

    SciTech Connect

    Haaland, D.M.; Easterling, R.G.; Vopicka, D.A.

    1985-01-01

    In an extension of earlier work, weighted multivariate least-squares methods of quantitative FT-IR analysis have been developed. A linear least-squares approximation to nonlinearities in the Beer-Lambert law is made by allowing the reference spectra to be a set of known mixtures, The incorporation of nonzero intercepts in the relation between absorbance and concentration further improves the approximation of nonlinearities while simultaneously accounting for nonzero spectra baselines. Pathlength variations are also accommodated in the analysis, and under certain conditions, unknown sample pathlengths can be determined. All spectral data are used to improve the precision and accuracy of the estimated concentrations. During the calibration phase of the analysis, pure component spectra are estimated from the standard mixture spectra. These can be compared with the measured pure component spectra to determine which vibrations experience nonlinear behavior. In the predictive phase of the analysis, the calculated spectra are used in our previous least-squares analysis to estimate sample component concentrations. These methods were applied to the analysis of the IR spectra of binary mixtures of esters. Even with severely overlapping spectral bands and nonlinearities in the Beer-Lambert law, the average relative error in the estimated concentration was <1%.

  12. Recursive least squares estimation and Kalman filtering by systolic arrays

    NASA Technical Reports Server (NTRS)

    Chen, M. J.; Yao, K.

    1988-01-01

    One of the most promising new directions for high-throughput-rate problems is that based on systolic arrays. In this paper, using the matrix-decomposition approach, a systolic Kalman filter is formulated as a modified square-root information filter consisting of a whitening filter followed by a simple least-squares operation based on the systolic QR algorithm. By proper skewing of the input data, a fully pipelined time and measurement update systolic Kalman filter can be achieved with O(n squared) processing cells, resulting in a system throughput rate of O (n).

  13. Positive Scattering Cross Sections using Constrained Least Squares

    SciTech Connect

    Dahl, J.A.; Ganapol, B.D.; Morel, J.E.

    1999-09-27

    A method which creates a positive Legendre expansion from truncated Legendre cross section libraries is presented. The cross section moments of order two and greater are modified by a constrained least squares algorithm, subject to the constraints that the zeroth and first moments remain constant, and that the standard discrete ordinate scattering matrix is positive. A method using the maximum entropy representation of the cross section which reduces the error of these modified moments is also presented. These methods are implemented in PARTISN, and numerical results from a transport calculation using highly anisotropic scattering cross sections with the exponential discontinuous spatial scheme is presented.

  14. Robust inverse kinematics using damped least squares with dynamic weighting

    NASA Technical Reports Server (NTRS)

    Schinstock, D. E.; Faddis, T. N.; Greenway, R. B.

    1994-01-01

    This paper presents a general method for calculating the inverse kinematics with singularity and joint limit robustness for both redundant and non-redundant serial-link manipulators. Damped least squares inverse of the Jacobian is used with dynamic weighting matrices in approximating the solution. This reduces specific joint differential vectors. The algorithm gives an exact solution away from the singularities and joint limits, and an approximate solution at or near the singularities and/or joint limits. The procedure is here implemented for a six d.o.f. teleoperator and a well behaved slave manipulator resulted under teleoperational control.

  15. A semi-implicit finite strain shell algorithm using in-plane strains based on least-squares

    NASA Astrophysics Data System (ADS)

    Areias, P.; Rabczuk, T.; de Sá, J. César; Natal Jorge, R.

    2015-04-01

    The use of a semi-implicit algorithm at the constitutive level allows a robust and concise implementation of low-order effective shell elements. We perform a semi-implicit integration in the stress update algorithm for finite strain plasticity: rotation terms (highly nonlinear trigonometric functions) are integrated explicitly and correspond to a change in the (in this case evolving) reference configuration and relative Green-Lagrange strains (quadratic) are used to account for change in the equilibrium configuration implicitly. We parametrize both reference and equilibrium configurations, in contrast with the so-called objective stress integration algorithms which use a common configuration. A finite strain quadrilateral element with least-squares assumed in-plane shear strains (in curvilinear coordinates) and classical transverse shear assumed strains is introduced. It is an alternative to enhanced-assumed-strain (EAS) formulations and, contrary to this, produces an element satisfying ab-initio the Patch test. No additional degrees-of-freedom are present, contrasting with EAS. Least-squares fit allows the derivation of invariant finite strain elements which are both in-plane and out-of-plane shear-locking free and amenable to standardization in commercial codes. Two thickness parameters per node are adopted to reproduce the Poisson effect in bending. Metric components are fully deduced and exact linearization of the shell element is performed. Both isotropic and anisotropic behavior is presented in elasto-plastic and hyperelastic examples.

  16. Non linear Least Squares(Levenberg-Marquardt algorithms) for geodetic adjustment and coordinates transformation.

    NASA Astrophysics Data System (ADS)

    Kheloufi, N.; Kahlouche, S.; Lamara, R. Ait Ahmed

    2009-04-01

    The resolution of the MRE's (Multiple Regression Equations) is an important tool for fitting different geodetic network. Nevertheless, in different fields of engineering and earth science, certain cases need more accuracy; the ordinary least squares (linear least squares) prove to be limited. Thus, we have to use new numerical methods of resolution that can provide a great efficiency of polynomial modelisation. In geodesy the accuracy of coordinates determination and network adjustment is very important, that's why instead of being limited to the linear models, we have to apply the non linear least squares resolution for the transformation problem between geodetic systems. This need, appears especially in the case of Nord-Sahara datum (Algeria), on wich the linear models are not much appropriate, because of the lack of information about the geoid's undulation. In this paper, we have fixed as main aim, to carry out the importance of using non linear least squares to improve the quality of geodetic adjustment and coordinates transformation and even the extent of his use. The algorithms carried out concerned the application of two models: three dimensions (global transformation) and the two-dimension one (local transformation) over huge area (Algeria). We compute coordinates transformation parameters and their Rms by both of the ordinary least squares and new algorithms, then we perform a statistical analysis in order to compare on the one hand between the linear adjustment with its two variants (local and global) and the non linear one. In this context, a set of 16 benchmark, have been integrated to compute the transformation parameters (3D and 2D). Different non linear optimization algorithms (Newton algorithm, Steepest Descent, and Levenberg-Marquardt) have been implemented to solve transformation problem. Conclusions and recommendations are given with respect to the suitability, accuracy and efficiency of each method. Key words: MRE's, Nord Sahara, global

  17. EFFICIENCY OF LEAST SQUARES ESTIMATORS IN THE PRESENCE OF SPATIAL AUTOCORRELATION

    EPA Science Inventory

    The authors consider the effect of spatial autocorrelation on inferences made using ordinary least squares estimation. it is found, in some cares, that ordinary least squares estimators provide a reasonable alternative to the estimated ' generalized least squares estimators recom...

  18. Single Object Tracking With Fuzzy Least Squares Support Vector Machine.

    PubMed

    Zhang, Shunli; Zhao, Sicong; Sui, Yao; Zhang, Li

    2015-12-01

    Single object tracking, in which a target is often initialized manually in the first frame and then is tracked and located automatically in the subsequent frames, is a hot topic in computer vision. The traditional tracking-by-detection framework, which often formulates tracking as a binary classification problem, has been widely applied and achieved great success in single object tracking. However, there are some potential issues in this formulation. For instance, the boundary between the positive and negative training samples is fuzzy, and the objectives of tracking and classification are inconsistent. In this paper, we attempt to address the above issues from the fuzzy system perspective and propose a novel tracking method by formulating tracking as a fuzzy classification problem. First, we introduce the fuzzy strategy into tracking and propose a novel fuzzy tracking framework, which can measure the importance of the training samples by assigning different memberships to them and offer more strict spatial constraints. Second, we develop a fuzzy least squares support vector machine (FLS-SVM) approach and employ it to implement a concrete tracker. In particular, the primal form, dual form, and kernel form of FLS-SVM are analyzed and the corresponding closed-form solutions are derived for efficient realizations. Besides, a least squares regression model is built to control the update adaptively, retaining the robustness of the appearance model. The experimental results demonstrate that our method can achieve comparable or superior performance to many state-of-the-art methods. PMID:26441419

  19. Spatial Autocorrelation Approaches to Testing Residuals from Least Squares Regression

    PubMed Central

    Chen, Yanguang

    2016-01-01

    In geo-statistics, the Durbin-Watson test is frequently employed to detect the presence of residual serial correlation from least squares regression analyses. However, the Durbin-Watson statistic is only suitable for ordered time or spatial series. If the variables comprise cross-sectional data coming from spatial random sampling, the test will be ineffectual because the value of Durbin-Watson’s statistic depends on the sequence of data points. This paper develops two new statistics for testing serial correlation of residuals from least squares regression based on spatial samples. By analogy with the new form of Moran’s index, an autocorrelation coefficient is defined with a standardized residual vector and a normalized spatial weight matrix. Then by analogy with the Durbin-Watson statistic, two types of new serial correlation indices are constructed. As a case study, the two newly presented statistics are applied to a spatial sample of 29 China’s regions. These results show that the new spatial autocorrelation models can be used to test the serial correlation of residuals from regression analysis. In practice, the new statistics can make up for the deficiencies of the Durbin-Watson test. PMID:26800271

  20. Application of Least-Squares Adjustment Technique to Geometric Camera Calibration and Photogrammetric Flow Visualization

    NASA Technical Reports Server (NTRS)

    Chen, Fang-Jenq

    1997-01-01

    Flow visualization produces data in the form of two-dimensional images. If the optical components of a camera system are perfect, the transformation equations between the two-dimensional image and the three-dimensional object space are linear and easy to solve. However, real camera lenses introduce nonlinear distortions that affect the accuracy of transformation unless proper corrections are applied. An iterative least-squares adjustment algorithm is developed to solve the nonlinear transformation equations incorporated with distortion corrections. Experimental applications demonstrate that a relative precision on the order of 40,000 is achievable without tedious laboratory calibrations of the camera.

  1. Method for exploiting bias in factor analysis using constrained alternating least squares algorithms

    DOEpatents

    Keenan, Michael R.

    2008-12-30

    Bias plays an important role in factor analysis and is often implicitly made use of, for example, to constrain solutions to factors that conform to physical reality. However, when components are collinear, a large range of solutions may exist that satisfy the basic constraints and fit the data equally well. In such cases, the introduction of mathematical bias through the application of constraints may select solutions that are less than optimal. The biased alternating least squares algorithm of the present invention can offset mathematical bias introduced by constraints in the standard alternating least squares analysis to achieve factor solutions that are most consistent with physical reality. In addition, these methods can be used to explicitly exploit bias to provide alternative views and provide additional insights into spectral data sets.

  2. Evaluation of fatty proportion in fatty liver using least squares method with constraints.

    PubMed

    Li, Xingsong; Deng, Yinhui; Yu, Jinhua; Wang, Yuanyuan; Shamdasani, Vijay

    2014-01-01

    Backscatter and attenuation parameters are not easily measured in clinical applications due to tissue inhomogeneity in the region of interest (ROI). A least squares method(LSM) that fits the echo signal power spectra from a ROI to a 3-parameter tissue model was used to get attenuation coefficient imaging in fatty liver. Since fat's attenuation value is higher than normal liver parenchyma, a reasonable threshold was chosen to evaluate the fatty proportion in fatty liver. Experimental results using clinical data of fatty liver illustrate that the least squares method can get accurate attenuation estimates. It is proved that the attenuation values have a positive correlation with the fatty proportion, which can be used to evaluate the syndrome of fatty liver. PMID:25226986

  3. A Galerkin least squares approach to viscoelastic flow.

    SciTech Connect

    Rao, Rekha R.; Schunk, Peter Randall

    2015-10-01

    A Galerkin/least-squares stabilization technique is applied to a discrete Elastic Viscous Stress Splitting formulation of for viscoelastic flow. From this, a possible viscoelastic stabilization method is proposed. This method is tested with the flow of an Oldroyd-B fluid past a rigid cylinder, where it is found to produce inaccurate drag coefficients. Furthermore, it fails for relatively low Weissenberg number indicating it is not suited for use as a general algorithm. In addition, a decoupled approach is used as a way separating the constitutive equation from the rest of the system. A Pressure Poisson equation is used when the velocity and pressure are sought to be decoupled, but this fails to produce a solution when inflow/outflow boundaries are considered. However, a coupled pressure-velocity equation with a decoupled constitutive equation is successful for the flow past a rigid cylinder and seems to be suitable as a general-use algorithm.

  4. Intelligent Quality Prediction Using Weighted Least Square Support Vector Regression

    NASA Astrophysics Data System (ADS)

    Yu, Yaojun

    A novel quality prediction method with mobile time window is proposed for small-batch producing process based on weighted least squares support vector regression (LS-SVR). The design steps and learning algorithm are also addressed. In the method, weighted LS-SVR is taken as the intelligent kernel, with which the small-batch learning is solved well and the nearer sample is set a larger weight, while the farther is set the smaller weight in the history data. A typical machining process of cutting bearing outer race is carried out and the real measured data are used to contrast experiment. The experimental results demonstrate that the prediction accuracy of the weighted LS-SVR based model is only 20%-30% that of the standard LS-SVR based one in the same condition. It provides a better candidate for quality prediction of small-batch producing process.

  5. Parameter Uncertainty for Aircraft Aerodynamic Modeling using Recursive Least Squares

    NASA Technical Reports Server (NTRS)

    Grauer, Jared A.; Morelli, Eugene A.

    2016-01-01

    A real-time method was demonstrated for determining accurate uncertainty levels of stability and control derivatives estimated using recursive least squares and time-domain data. The method uses a recursive formulation of the residual autocorrelation to account for colored residuals, which are routinely encountered in aircraft parameter estimation and change the predicted uncertainties. Simulation data and flight test data for a subscale jet transport aircraft were used to demonstrate the approach. Results showed that the corrected uncertainties matched the observed scatter in the parameter estimates, and did so more accurately than conventional uncertainty estimates that assume white residuals. Only small differences were observed between batch estimates and recursive estimates at the end of the maneuver. It was also demonstrated that the autocorrelation could be reduced to a small number of lags to minimize computation and memory storage requirements without significantly degrading the accuracy of predicted uncertainty levels.

  6. Least Squares Shadowing sensitivity analysis of chaotic limit cycle oscillations

    NASA Astrophysics Data System (ADS)

    Wang, Qiqi; Hu, Rui; Blonigan, Patrick

    2014-06-01

    The adjoint method, among other sensitivity analysis methods, can fail in chaotic dynamical systems. The result from these methods can be too large, often by orders of magnitude, when the result is the derivative of a long time averaged quantity. This failure is known to be caused by ill-conditioned initial value problems. This paper overcomes this failure by replacing the initial value problem with the well-conditioned "least squares shadowing (LSS) problem". The LSS problem is then linearized in our sensitivity analysis algorithm, which computes a derivative that converges to the derivative of the infinitely long time average. We demonstrate our algorithm in several dynamical systems exhibiting both periodic and chaotic oscillations.

  7. Flow Applications of the Least Squares Finite Element Method

    NASA Technical Reports Server (NTRS)

    Jiang, Bo-Nan

    1998-01-01

    The main thrust of the effort has been towards the development, analysis and implementation of the least-squares finite element method (LSFEM) for fluid dynamics and electromagnetics applications. In the past year, there were four major accomplishments: 1) special treatments in computational fluid dynamics and computational electromagnetics, such as upwinding, numerical dissipation, staggered grid, non-equal order elements, operator splitting and preconditioning, edge elements, and vector potential are unnecessary; 2) the analysis of the LSFEM for most partial differential equations can be based on the bounded inverse theorem; 3) the finite difference and finite volume algorithms solve only two Maxwell equations and ignore the divergence equations; and 4) the first numerical simulation of three-dimensional Marangoni-Benard convection was performed using the LSFEM.

  8. Near-least-squares radio frequency interference suppression

    NASA Astrophysics Data System (ADS)

    Miller, Timothy R.; McCorkle, John W.; Potter, Lee C.

    1995-06-01

    We present an algorithm for the removal of narrow-band interference from wideband signals. We apply the algorithm to suppress radio frequency interference encountered by ultra- wideband synthetic aperture radar systems used for foliage- and ground-penetrating imaging. For this application, we seek maximal reduction of interference energy, minimal loss and distortion of wideband target responses, and real-time implementation. To balance these competing objectives, we exploit prior information concerning the interference environment in designing an estimate-and-subtract-estimation algorithm. The use of prior knowledge allows fast, near-least-squares estimation of the interference and permits iterative target signature excision in the interference estimation procedure to decrease estimation bias. The results is greater interference suppression, less target signature loss and distortion, and faster computation than is provided by existing techniques.

  9. Random errors in interferometry with the least-squares method

    SciTech Connect

    Wang Qi

    2011-01-20

    This investigation analyzes random errors in interferometric surface profilers using the least-squares method when random noises are present. Two types of random noise are considered here: intensity noise and position noise. Two formulas have been derived for estimating the standard deviations of the surface height measurements: one is for estimating the standard deviation when only intensity noise is present, and the other is for estimating the standard deviation when only position noise is present. Measurements on simulated noisy interferometric data have been performed, and standard deviations of the simulated measurements have been compared with those theoretically derived. The relationships have also been discussed between random error and the wavelength of the light source and between random error and the amplitude of the interference fringe.

  10. Recursive least square vehicle mass estimation based on acceleration partition

    NASA Astrophysics Data System (ADS)

    Feng, Yuan; Xiong, Lu; Yu, Zhuoping; Qu, Tong

    2014-05-01

    Vehicle mass is an important parameter in vehicle dynamics control systems. Although many algorithms have been developed for the estimation of mass, none of them have yet taken into account the different types of resistance that occur under different conditions. This paper proposes a vehicle mass estimator. The estimator incorporates road gradient information in the longitudinal accelerometer signal, and it removes the road grade from the longitudinal dynamics of the vehicle. Then, two different recursive least square method (RLSM) schemes are proposed to estimate the driving resistance and the mass independently based on the acceleration partition under different conditions. A 6 DOF dynamic model of four In-wheel Motor Vehicle is built to assist in the design of the algorithm and in the setting of the parameters. The acceleration limits are determined to not only reduce the estimated error but also ensure enough data for the resistance estimation and mass estimation in some critical situations. The modification of the algorithm is also discussed to improve the result of the mass estimation. Experiment data on a sphalt road, plastic runway, and gravel road and on sloping roads are used to validate the estimation algorithm. The adaptability of the algorithm is improved by using data collected under several critical operating conditions. The experimental results show the error of the estimation process to be within 2.6%, which indicates that the algorithm can estimate mass with great accuracy regardless of the road surface and gradient changes and that it may be valuable in engineering applications. This paper proposes a recursive least square vehicle mass estimation method based on acceleration partition.

  11. A comparison of three additive tree algorithms that rely on a least-squares loss criterion.

    PubMed

    Smith, T J

    1998-11-01

    The performances of three additive tree algorithms which seek to minimize a least-squares loss criterion were compared. The algorithms included the penalty-function approach of De Soete (1983), the iterative projection strategy of Hubert & Arabie (1995) and the two-stage ADDTREE algorithm, (Corter, 1982; Sattath & Tversky, 1977). Model fit, comparability of structure, processing time and metric recovery were assessed. Results indicated that the iterative projection strategy consistently located the best-fitting tree, but also displayed a wider range and larger number of local optima. PMID:9854946

  12. Analysis and computation of a least-squares method for consistent mesh tying

    NASA Astrophysics Data System (ADS)

    Day, David; Bochev, Pavel

    2008-08-01

    In the finite element method, a standard approach to mesh tying is to apply Lagrange multipliers. If the interface is curved, however, discretization generally leads to adjoining surfaces that do not coincide spatially. Straightforward Lagrange multiplier methods lead to discrete formulations failing a first-order patch test [T.A. Laursen, M.W. Heinstein, Consistent mesh-tying methods for topologically distinct discretized surfaces in non-linear solid mechanics, Internat. J. Numer. Methods Eng. 57 (2003) 1197-1242]. This paper presents a theoretical and computational study of a least-squares method for mesh tying [P. Bochev, D.M. Day, A least-squares method for consistent mesh tying, Internat. J. Numer. Anal. Modeling 4 (2007) 342-352], applied to the partial differential equation -[backward difference]2[phi]+[alpha][phi]=f. We prove optimal convergence rates for domains represented as overlapping subdomains and show that the least-squares method passes a patch test of the order of the finite element space by construction. To apply the method to subdomain configurations with gaps and overlaps we use interface perturbations to eliminate the gaps. Theoretical error estimates are illustrated by numerical experiments.

  13. Weighted least-squares algorithm for phase unwrapping based on confidence level in frequency domain

    NASA Astrophysics Data System (ADS)

    Wang, Shaohua; Yu, Jie; Yang, Cankun; Jiao, Shuai; Fan, Jun; Wan, Yanyan

    2015-12-01

    Phase unwrapping is a key step in InSAR (Synthetic Aperture Radar Interferometry) processing, and its result may directly affect the accuracy of DEM (Digital Elevation Model) and ground deformation. However, the decoherence phenomenon such as shadows and layover, in the area of severe land subsidence where the terrain is steep and the slope changes greatly, will cause error transmission in the differential wrapped phase information, leading to inaccurate unwrapping phase. In order to eliminate the effect of the noise and reduce the effect of less sampling which caused by topographical factors, a weighted least-squares method based on confidence level in frequency domain is used in this study. This method considered to express the terrain slope in the interferogram as the partial phase frequency in range and azimuth direction, then integrated them into the confidence level. The parameter was used as the constraints of the nonlinear least squares phase unwrapping algorithm, to smooth the un-requirements unwrapped phase gradient and improve the accuracy of phase unwrapping. Finally, comparing with interferometric data of the Beijing subsidence area obtained from TerraSAR verifies that the algorithm has higher accuracy and stability than the normal weighted least-square phase unwrapping algorithms, and could consider to terrain factors.

  14. A least-squares computational ``tool kit``. Nuclear data and measurements series

    SciTech Connect

    Smith, D.L.

    1993-04-01

    The information assembled in this report is intended to offer a useful computational ``tool kit`` to individuals who are interested in a variety of practical applications for the least-squares method of parameter estimation. The fundamental principles of Bayesian analysis are outlined first and these are applied to development of both the simple and the generalized least-squares conditions. Formal solutions that satisfy these conditions are given subsequently. Their application to both linear and non-linear problems is described in detail. Numerical procedures required to implement these formal solutions are discussed and two utility computer algorithms are offered for this purpose (codes LSIOD and GLSIOD written in FORTRAN). Some simple, easily understood examples are included to illustrate the use of these algorithms. Several related topics are then addressed, including the generation of covariance matrices, the role of iteration in applications of least-squares procedures, the effects of numerical precision and an approach that can be pursued in developing data analysis packages that are directed toward special applications.

  15. Least-Squares Neutron Spectral Adjustment with STAYSL PNNL

    NASA Astrophysics Data System (ADS)

    Greenwood, L. R.; Johnson, C. D.

    2016-02-01

    The STAYSL PNNL computer code, a descendant of the STAY'SL code [1], performs neutron spectral adjustment of a starting neutron spectrum, applying a least squares method to determine adjustments based on saturated activation rates, neutron cross sections from evaluated nuclear data libraries, and all associated covariances. STAYSL PNNL is provided as part of a comprehensive suite of programs [2], where additional tools in the suite are used for assembling a set of nuclear data libraries and determining all required corrections to the measured data to determine saturated activation rates. Neutron cross section and covariance data are taken from the International Reactor Dosimetry File (IRDF-2002) [3], which was sponsored by the International Atomic Energy Agency (IAEA), though work is planned to update to data from the IAEA's International Reactor Dosimetry and Fusion File (IRDFF) [4]. The nuclear data and associated covariances are extracted from IRDF-2002 using the third-party NJOY99 computer code [5]. The NJpp translation code converts the extracted data into a library data array format suitable for use as input to STAYSL PNNL. The software suite also includes three utilities to calculate corrections to measured activation rates. Neutron self-shielding corrections are calculated as a function of neutron energy with the SHIELD code and are applied to the group cross sections prior to spectral adjustment, thus making the corrections independent of the neutron spectrum. The SigPhi Calculator is a Microsoft Excel spreadsheet used for calculating saturated activation rates from raw gamma activities by applying corrections for gamma self-absorption, neutron burn-up, and the irradiation history. Gamma self-absorption and neutron burn-up corrections are calculated (iteratively in the case of the burn-up) within the SigPhi Calculator spreadsheet. The irradiation history corrections are calculated using the BCF computer code and are inserted into the SigPhi Calculator

  16. Curve-skeleton extraction using iterative least squares optimization.

    PubMed

    Wang, Yu-Shuen; Lee, Tong-Yee

    2008-01-01

    A curve skeleton is a compact representation of 3D objects and has numerous applications. It can be used to describe an object's geometry and topology. In this paper, we introduce a novel approach for computing curve skeletons for volumetric representations of the input models. Our algorithm consists of three major steps: 1) using iterative least squares optimization to shrink models and, at the same time, preserving their geometries and topologies, 2) extracting curve skeletons through the thinning algorithm, and 3) pruning unnecessary branches based on shrinking ratios. The proposed method is less sensitive to noise on the surface of models and can generate smoother skeletons. In addition, our shrinking algorithm requires little computation, since the optimization system can be factorized and stored in the pre-computational step. We demonstrate several extracted skeletons that help evaluate our algorithm. We also experimentally compare the proposed method with other well-known methods. Experimental results show advantages when using our method over other techniques. PMID:18467765

  17. Least-squares solution of ill-conditioned systems. II

    NASA Astrophysics Data System (ADS)

    Branham, R. L., Jr.

    1980-11-01

    A singular-value analysis of normal equations from observations of minor planets 6 (Hebe), 7 (Iris), 8 (Flora), 9 (Metis), and 15 (Eunomia) is undertaken to determine corrections to a number of astronomical parameters, particularly the equinox correction for the FK4. In a previous investigation the test for small singular values was criticized because it resulted in discordant equinox determinations. Here it is shown that none of the tests employed by singular-value analysis leads to solutions superior to those given by classical least squares. It is concluded that singular-value analysis has legitimate uses in astronomy, but that it is misapplied when employed to estimate astronomical parameters in a well defined model. Also discussed is the question of whether it is preferable to reduce the equations of condition by orthogonal transformations rather than to form normal equations. Some suggestions are made regarding the desirability of planning observational programs in such a way that the observations do not lead to extremely ill-conditioned systems.

  18. A recursive least squares-based demodulator for electrical tomography

    NASA Astrophysics Data System (ADS)

    Xu, Lijun; Zhou, Haili; Cao, Zhang

    2013-04-01

    In this paper, a recursive least squares (RLS)-based demodulator is proposed for Electrical Tomography (ET) that employs sinusoidal excitation. The new demodulator can output preliminary demodulation results on amplitude and phase of a sinusoidal signal by processing the first two sampling data, and the demodulation precision and signal-to-noise ratio can be further improved by involving more sampling data in a recursive way. Thus trade-off between the speed and precision in demodulation of electrical parameters can be flexibly made according to specific requirement of an ET system. The RLS-based demodulator is suitable to be implemented in a field programmable gate array (FPGA). Numerical simulation was carried out to prove its feasibility and optimize the relevant parameters for hardware implementation, e.g., the precision of the fixed-point parameters, sampling rate, and resolution of the analog to digital convertor. A FPGA-based capacitance measurement circuit for electrical capacitance tomography was constructed to implement and validate the RLS-based demodulator. Both simulation and experimental results demonstrate that the proposed demodulator is valid and capable of making trade-off between demodulation speed and precision and brings more flexibility to the hardware design of ET systems.

  19. Non-parametric and least squares Langley plot methods

    NASA Astrophysics Data System (ADS)

    Kiedron, P. W.; Michalsky, J. J.

    2015-04-01

    Langley plots are used to calibrate sun radiometers primarily for the measurement of the aerosol component of the atmosphere that attenuates (scatters and absorbs) incoming direct solar radiation. In principle, the calibration of a sun radiometer is a straightforward application of the Bouguer-Lambert-Beer law V=V>/i>0e-τ ·m, where a plot of ln (V) voltage vs. m air mass yields a straight line with intercept ln (V0). This ln (V0) subsequently can be used to solve for τ for any measurement of V and calculation of m. This calibration works well on some high mountain sites, but the application of the Langley plot calibration technique is more complicated at other, more interesting, locales. This paper is concerned with ferreting out calibrations at difficult sites and examining and comparing a number of conventional and non-conventional methods for obtaining successful Langley plots. The eleven techniques discussed indicate that both least squares and various non-parametric techniques produce satisfactory calibrations with no significant differences among them when the time series of ln (V0)'s are smoothed and interpolated with median and mean moving window filters.

  20. Suppressing Anomalous Localized Waffle Behavior in Least Squares Wavefront Reconstructors

    SciTech Connect

    Gavel, D

    2002-10-08

    A major difficulty with wavefront slope sensors is their insensitivity to certain phase aberration patterns, the classic example being the waffle pattern in the Fried sampling geometry. As the number of degrees of freedom in AO systems grows larger, the possibility of troublesome waffle-like behavior over localized portions of the aperture is becoming evident. Reconstructor matrices have associated with them, either explicitly or implicitly, an orthogonal mode space over which they operate, called the singular mode space. If not properly preconditioned, the reconstructor's mode set can consist almost entirely of modes that each have some localized waffle-like behavior. In this paper we analyze the behavior of least-squares reconstructors with regard to their mode spaces. We introduce a new technique that is successful in producing a mode space that segregates the waffle-like behavior into a few ''high order'' modes, which can then be projected out of the reconstructor matrix. This technique can be adapted so as to remove any specific modes that are undesirable in the final reconstructor (such as piston, tip, and tilt for example) as well as suppress (the more nebulously defined) localized waffle behavior.

  1. Battery state-of-charge estimation using approximate least squares

    NASA Astrophysics Data System (ADS)

    Unterrieder, C.; Zhang, C.; Lunglmayr, M.; Priewasser, R.; Marsili, S.; Huemer, M.

    2015-03-01

    In recent years, much effort has been spent to extend the runtime of battery-powered electronic applications. In order to improve the utilization of the available cell capacity, high precision estimation approaches for battery-specific parameters are needed. In this work, an approximate least squares estimation scheme is proposed for the estimation of the battery state-of-charge (SoC). The SoC is determined based on the prediction of the battery's electromotive force. The proposed approach allows for an improved re-initialization of the Coulomb counting (CC) based SoC estimation method. Experimental results for an implementation of the estimation scheme on a fuel gauge system on chip are illustrated. Implementation details and design guidelines are presented. The performance of the presented concept is evaluated for realistic operating conditions (temperature effects, aging, standby current, etc.). For the considered test case of a GSM/UMTS load current pattern of a mobile phone, the proposed method is able to re-initialize the CC-method with a high accuracy, while state-of-the-art methods fail to perform a re-initialization.

  2. Non-parametric and least squares Langley plot methods

    NASA Astrophysics Data System (ADS)

    Kiedron, P. W.; Michalsky, J. J.

    2016-01-01

    Langley plots are used to calibrate sun radiometers primarily for the measurement of the aerosol component of the atmosphere that attenuates (scatters and absorbs) incoming direct solar radiation. In principle, the calibration of a sun radiometer is a straightforward application of the Bouguer-Lambert-Beer law V = V0e-τ ṡ m, where a plot of ln(V) voltage vs. m air mass yields a straight line with intercept ln(V0). This ln(V0) subsequently can be used to solve for τ for any measurement of V and calculation of m. This calibration works well on some high mountain sites, but the application of the Langley plot calibration technique is more complicated at other, more interesting, locales. This paper is concerned with ferreting out calibrations at difficult sites and examining and comparing a number of conventional and non-conventional methods for obtaining successful Langley plots. The 11 techniques discussed indicate that both least squares and various non-parametric techniques produce satisfactory calibrations with no significant differences among them when the time series of ln(V0)'s are smoothed and interpolated with median and mean moving window filters.

  3. Robustness of ordinary least squares in randomized clinical trials.

    PubMed

    Judkins, David R; Porter, Kristin E

    2016-05-20

    There has been a series of occasional papers in this journal about semiparametric methods for robust covariate control in the analysis of clinical trials. These methods are fairly easy to apply on currently available computers, but standard software packages do not yet support these methods with easy option selections. Moreover, these methods can be difficult to explain to practitioners who have only a basic statistical education. There is also a somewhat neglected history demonstrating that ordinary least squares (OLS) is very robust to the types of outcome distribution features that have motivated the newer methods for robust covariate control. We review these two strands of literature and report on some new simulations that demonstrate the robustness of OLS to more extreme normality violations than previously explored. The new simulations involve two strongly leptokurtic outcomes: near-zero binary outcomes and zero-inflated gamma outcomes. Potential examples of such outcomes include, respectively, 5-year survival rates for stage IV cancer and healthcare claim amounts for rare conditions. We find that traditional OLS methods work very well down to very small sample sizes for such outcomes. Under some circumstances, OLS with robust standard errors work well with even smaller sample sizes. Given this literature review and our new simulations, we think that most researchers may comfortably continue using standard OLS software, preferably with the robust standard errors. PMID:26694758

  4. A duct mapping method using least squares support vector machines

    NASA Astrophysics Data System (ADS)

    Douvenot, RéMi; Fabbro, Vincent; Gerstoft, Peter; Bourlier, Christophe; Saillard, Joseph

    2008-12-01

    This paper introduces a "refractivity from clutter" (RFC) approach with an inversion method based on a pregenerated database. The RFC method exploits the information contained in the radar sea clutter return to estimate the refractive index profile. Whereas initial efforts are based on algorithms giving a good accuracy involving high computational needs, the present method is based on a learning machine algorithm in order to obtain a real-time system. This paper shows the feasibility of a RFC technique based on the least squares support vector machine inversion method by comparing it to a genetic algorithm on simulated and noise-free data, at 1 and 5 GHz. These data are simulated in the presence of ideal trilinear surface-based ducts. The learning machine is based on a pregenerated database computed using Latin hypercube sampling to improve the efficiency of the learning. The results show that little accuracy is lost compared to a genetic algorithm approach. The computational time of a genetic algorithm is very high, whereas the learning machine approach is real time. The advantage of a real-time RFC system is that it could work on several azimuths in near real time.

  5. Elastic Model Transitions Using Quadratic Inequality Constrained Least Squares

    NASA Technical Reports Server (NTRS)

    Orr, Jeb S.

    2012-01-01

    A technique is presented for initializing multiple discrete finite element model (FEM) mode sets for certain types of flight dynamics formulations that rely on superposition of orthogonal modes for modeling the elastic response. Such approaches are commonly used for modeling launch vehicle dynamics, and challenges arise due to the rapidly time-varying nature of the rigid-body and elastic characteristics. By way of an energy argument, a quadratic inequality constrained least squares (LSQI) algorithm is employed to e ect a smooth transition from one set of FEM eigenvectors to another with no requirement that the models be of similar dimension or that the eigenvectors be correlated in any particular way. The physically unrealistic and controversial method of eigenvector interpolation is completely avoided, and the discrete solution approximates that of the continuously varying system. The real-time computational burden is shown to be negligible due to convenient features of the solution method. Simulation results are presented, and applications to staging and other discontinuous mass changes are discussed

  6. Improving the gradient in least-squares reverse time migration

    NASA Astrophysics Data System (ADS)

    Liu, Qiancheng

    2016-04-01

    Least-squares reverse time migration (LSRTM) is a linearized inversion technique used for estimating high-wavenumber reflectivity. However, due to the redundant overlay of the band-limited source wavelet, the gradient based on the cross-correlated imaging principle suffers from a loss of wavenumber information. We first prepare the residuals between observed and demigrated data by deconvolving with the amplitude spectrum of the source wavelet, and then migrate the preprocessed residuals by using the cross-correlation imaging principle. In this way, a gradient that preserves the spectral signature of data residuals is obtained. The computational cost of source-wavelet removal is negligible compared to that of wavefield simulation. The two-dimensional Marmousi model containing complex geology structures is considered to test our scheme. Numerical examples show that our improved gradient in LSRTM has a better convergence behavior and promises inverted results of higher resolution. Finally, we attempt to update the background velocity with our inverted velocity perturbations to approach the true velocity.

  7. Fast frequency acquisition via adaptive least squares algorithm

    NASA Technical Reports Server (NTRS)

    Kumar, R.

    1986-01-01

    A new least squares algorithm is proposed and investigated for fast frequency and phase acquisition of sinusoids in the presence of noise. This algorithm is a special case of more general, adaptive parameter-estimation techniques. The advantages of the algorithms are their conceptual simplicity, flexibility and applicability to general situations. For example, the frequency to be acquired can be time varying, and the noise can be nonGaussian, nonstationary and colored. As the proposed algorithm can be made recursive in the number of observations, it is not necessary to have a priori knowledge of the received signal-to-noise ratio or to specify the measurement time. This would be required for batch processing techniques, such as the fast Fourier transform (FFT). The proposed algorithm improves the frequency estimate on a recursive basis as more and more observations are obtained. When the algorithm is applied in real time, it has the extra advantage that the observations need not be stored. The algorithm also yields a real time confidence measure as to the accuracy of the estimator.

  8. Fast Dating Using Least-Squares Criteria and Algorithms

    PubMed Central

    To, Thu-Hien; Jung, Matthieu; Lycett, Samantha; Gascuel, Olivier

    2016-01-01

    Phylogenies provide a useful way to understand the evolutionary history of genetic samples, and data sets with more than a thousand taxa are becoming increasingly common, notably with viruses (e.g., human immunodeficiency virus (HIV)). Dating ancestral events is one of the first, essential goals with such data. However, current sophisticated probabilistic approaches struggle to handle data sets of this size. Here, we present very fast dating algorithms, based on a Gaussian model closely related to the Langley–Fitch molecular-clock model. We show that this model is robust to uncorrelated violations of the molecular clock. Our algorithms apply to serial data, where the tips of the tree have been sampled through times. They estimate the substitution rate and the dates of all ancestral nodes. When the input tree is unrooted, they can provide an estimate for the root position, thus representing a new, practical alternative to the standard rooting methods (e.g., midpoint). Our algorithms exploit the tree (recursive) structure of the problem at hand, and the close relationships between least-squares and linear algebra. We distinguish between an unconstrained setting and the case where the temporal precedence constraint (i.e., an ancestral node must be older that its daughter nodes) is accounted for. With rooted trees, the former is solved using linear algebra in linear computing time (i.e., proportional to the number of taxa), while the resolution of the latter, constrained setting, is based on an active-set method that runs in nearly linear time. With unrooted trees the computing time becomes (nearly) quadratic (i.e., proportional to the square of the number of taxa). In all cases, very large input trees (>10,000 taxa) can easily be processed and transformed into time-scaled trees. We compare these algorithms to standard methods (root-to-tip, r8s version of Langley–Fitch method, and BEAST). Using simulated data, we show that their estimation accuracy is similar to

  9. Fast Dating Using Least-Squares Criteria and Algorithms.

    PubMed

    To, Thu-Hien; Jung, Matthieu; Lycett, Samantha; Gascuel, Olivier

    2016-01-01

    Phylogenies provide a useful way to understand the evolutionary history of genetic samples, and data sets with more than a thousand taxa are becoming increasingly common, notably with viruses (e.g., human immunodeficiency virus (HIV)). Dating ancestral events is one of the first, essential goals with such data. However, current sophisticated probabilistic approaches struggle to handle data sets of this size. Here, we present very fast dating algorithms, based on a Gaussian model closely related to the Langley-Fitch molecular-clock model. We show that this model is robust to uncorrelated violations of the molecular clock. Our algorithms apply to serial data, where the tips of the tree have been sampled through times. They estimate the substitution rate and the dates of all ancestral nodes. When the input tree is unrooted, they can provide an estimate for the root position, thus representing a new, practical alternative to the standard rooting methods (e.g., midpoint). Our algorithms exploit the tree (recursive) structure of the problem at hand, and the close relationships between least-squares and linear algebra. We distinguish between an unconstrained setting and the case where the temporal precedence constraint (i.e., an ancestral node must be older that its daughter nodes) is accounted for. With rooted trees, the former is solved using linear algebra in linear computing time (i.e., proportional to the number of taxa), while the resolution of the latter, constrained setting, is based on an active-set method that runs in nearly linear time. With unrooted trees the computing time becomes (nearly) quadratic (i.e., proportional to the square of the number of taxa). In all cases, very large input trees (>10,000 taxa) can easily be processed and transformed into time-scaled trees. We compare these algorithms to standard methods (root-to-tip, r8s version of Langley-Fitch method, and BEAST). Using simulated data, we show that their estimation accuracy is similar to that

  10. Finding A Minimally Informative Dirichlet Prior Using Least Squares

    SciTech Connect

    Dana Kelly

    2011-03-01

    In a Bayesian framework, the Dirichlet distribution is the conjugate distribution to the multinomial likelihood function, and so the analyst is required to develop a Dirichlet prior that incorporates available information. However, as it is a multiparameter distribution, choosing the Dirichlet parameters is less straightforward than choosing a prior distribution for a single parameter, such as p in the binomial distribution. In particular, one may wish to incorporate limited information into the prior, resulting in a minimally informative prior distribution that is responsive to updates with sparse data. In the case of binomial p or Poisson \\lambda, the principle of maximum entropy can be employed to obtain a so-called constrained noninformative prior. However, even in the case of p, such a distribution cannot be written down in the form of a standard distribution (e.g., beta, gamma), and so a beta distribution is used as an approximation in the case of p. In the case of the multinomial model with parametric constraints, the approach of maximum entropy does not appear tractable. This paper presents an alternative approach, based on constrained minimization of a least-squares objective function, which leads to a minimally informative Dirichlet prior distribution. The alpha-factor model for common-cause failure, which is widely used in the United States, is the motivation for this approach, and is used to illustrate the method. In this approach to modeling common-cause failure, the alpha-factors, which are the parameters in the underlying multinomial model for common-cause failure, must be estimated from data that are often quite sparse, because common-cause failures tend to be rare, especially failures of more than two or three components, and so a prior distribution that is responsive to updates with sparse data is needed.

  11. Modified fast frequency acquisition via adaptive least squares algorithm

    NASA Technical Reports Server (NTRS)

    Kumar, Rajendra (Inventor)

    1992-01-01

    A method and the associated apparatus for estimating the amplitude, frequency, and phase of a signal of interest are presented. The method comprises the following steps: (1) inputting the signal of interest; (2) generating a reference signal with adjustable amplitude, frequency and phase at an output thereof; (3) mixing the signal of interest with the reference signal and a signal 90 deg out of phase with the reference signal to provide a pair of quadrature sample signals comprising respectively a difference between the signal of interest and the reference signal and a difference between the signal of interest and the signal 90 deg out of phase with the reference signal; (4) using the pair of quadrature sample signals to compute estimates of the amplitude, frequency, and phase of an error signal comprising the difference between the signal of interest and the reference signal employing a least squares estimation; (5) adjusting the amplitude, frequency, and phase of the reference signal from the numerically controlled oscillator in a manner which drives the error signal towards zero; and (6) outputting the estimates of the amplitude, frequency, and phase of the error signal in combination with the reference signal to produce a best estimate of the amplitude, frequency, and phase of the signal of interest. The preferred method includes the step of providing the error signal as a real time confidence measure as to the accuracy of the estimates wherein the closer the error signal is to zero, the higher the probability that the estimates are accurate. A matrix in the estimation algorithm provides an estimate of the variance of the estimation error.

  12. The moving-least-squares-particle hydrodynamics method (MLSPH)

    SciTech Connect

    Dilts, G.

    1997-12-31

    An enhancement of the smooth-particle hydrodynamics (SPH) method has been developed using the moving-least-squares (MLS) interpolants of Lancaster and Salkauskas which simultaneously relieves the method of several well-known undesirable behaviors, including spurious boundary effects, inaccurate strain and rotation rates, pressure spikes at impact boundaries, and the infamous tension instability. The classical SPH method is derived in a novel manner by means of a Galerkin approximation applied to the Lagrangian equations of motion for continua using as basis functions the SPH kernel function multiplied by the particle volume. This derivation is then modified by simply substituting the MLS interpolants for the SPH Galerkin basis, taking care to redefine the particle volume and mass appropriately. The familiar SPH kernel approximation is now equivalent to a colocation-Galerkin method. Both classical conservative and recent non-conservative formulations of SPH can be derived and emulated. The non-conservative forms can be made conservative by adding terms that are zero within the approximation at the expense of boundary-value considerations. The familiar Monaghan viscosity is used. Test calculations of uniformly expanding fluids, the Swegle example, spinning solid disks, impacting bars, and spherically symmetric flow illustrate the superiority of the technique over SPH. In all cases it is seen that the marvelous ability of the MLS interpolants to add up correctly everywhere civilizes the noisy, unpredictable nature of SPH. Being a relatively minor perturbation of the SPH method, it is easily retrofitted into existing SPH codes. On the down side, computational expense at this point is significant, the Monaghan viscosity undoes the contribution of the MLS interpolants, and one-point quadrature (colocation) is not accurate enough. Solutions to these difficulties are being pursued vigorously.

  13. Weighted least square estimates of the parameters of a model of survivorship probabilities.

    PubMed

    Mitra, S

    1987-06-01

    "A weighted regression has been fitted to estimate the parameters of a model involving functions of survivorship probability and age. Earlier, the parameters were estimated by the method of ordinary least squares and the results were very encouraging. However, a multiple regression equation passing through the origin has been found appropriate for the present model from statistical consideration. Fortunately, this method, while methodologically more sophisticated, has a slight edge over the former as evidenced by the respective measures of reproducibility in the model and actual life tables selected for this study." PMID:12281212

  14. Comparing implementations of penalized weighted least-squares sinogram restoration

    SciTech Connect

    Forthmann, Peter; Koehler, Thomas; Defrise, Michel; La Riviere, Patrick

    2010-11-15

    Purpose: A CT scanner measures the energy that is deposited in each channel of a detector array by x rays that have been partially absorbed on their way through the object. The measurement process is complex and quantitative measurements are always and inevitably associated with errors, so CT data must be preprocessed prior to reconstruction. In recent years, the authors have formulated CT sinogram preprocessing as a statistical restoration problem in which the goal is to obtain the best estimate of the line integrals needed for reconstruction from the set of noisy, degraded measurements. The authors have explored both penalized Poisson likelihood (PL) and penalized weighted least-squares (PWLS) objective functions. At low doses, the authors found that the PL approach outperforms PWLS in terms of resolution-noise tradeoffs, but at standard doses they perform similarly. The PWLS objective function, being quadratic, is more amenable to computational acceleration than the PL objective. In this work, the authors develop and compare two different methods for implementing PWLS sinogram restoration with the hope of improving computational performance relative to PL in the standard-dose regime. Sinogram restoration is still significant in the standard-dose regime since it can still outperform standard approaches and it allows for correction of effects that are not usually modeled in standard CT preprocessing. Methods: The authors have explored and compared two implementation strategies for PWLS sinogram restoration: (1) A direct matrix-inversion strategy based on the closed-form solution to the PWLS optimization problem and (2) an iterative approach based on the conjugate-gradient algorithm. Obtaining optimal performance from each strategy required modifying the naive off-the-shelf implementations of the algorithms to exploit the particular symmetry and sparseness of the sinogram-restoration problem. For the closed-form approach, the authors subdivided the large matrix

  15. Comparing implementations of penalized weighted least-squares sinogram restoration

    PubMed Central

    Forthmann, Peter; Koehler, Thomas; Defrise, Michel; La Riviere, Patrick

    2010-01-01

    Purpose: A CT scanner measures the energy that is deposited in each channel of a detector array by x rays that have been partially absorbed on their way through the object. The measurement process is complex and quantitative measurements are always and inevitably associated with errors, so CT data must be preprocessed prior to reconstruction. In recent years, the authors have formulated CT sinogram preprocessing as a statistical restoration problem in which the goal is to obtain the best estimate of the line integrals needed for reconstruction from the set of noisy, degraded measurements. The authors have explored both penalized Poisson likelihood (PL) and penalized weighted least-squares (PWLS) objective functions. At low doses, the authors found that the PL approach outperforms PWLS in terms of resolution-noise tradeoffs, but at standard doses they perform similarly. The PWLS objective function, being quadratic, is more amenable to computational acceleration than the PL objective. In this work, the authors develop and compare two different methods for implementing PWLS sinogram restoration with the hope of improving computational performance relative to PL in the standard-dose regime. Sinogram restoration is still significant in the standard-dose regime since it can still outperform standard approaches and it allows for correction of effects that are not usually modeled in standard CT preprocessing. Methods: The authors have explored and compared two implementation strategies for PWLS sinogram restoration: (1) A direct matrix-inversion strategy based on the closed-form solution to the PWLS optimization problem and (2) an iterative approach based on the conjugate-gradient algorithm. Obtaining optimal performance from each strategy required modifying the naive off-the-shelf implementations of the algorithms to exploit the particular symmetry and sparseness of the sinogram-restoration problem. For the closed-form approach, the authors subdivided the large matrix

  16. Data-adapted moving least squares method for 3-D image interpolation

    NASA Astrophysics Data System (ADS)

    Jang, Sumi; Nam, Haewon; Lee, Yeon Ju; Jeong, Byeongseon; Lee, Rena; Yoon, Jungho

    2013-12-01

    In this paper, we present a nonlinear three-dimensional interpolation scheme for gray-level medical images. The scheme is based on the moving least squares method but introduces a fundamental modification. For a given evaluation point, the proposed method finds the local best approximation by reproducing polynomials of a certain degree. In particular, in order to obtain a better match to the local structures of the given image, we employ locally data-adapted least squares methods that can improve the classical one. Some numerical experiments are presented to demonstrate the performance of the proposed method. Five types of data sets are used: MR brain, MR foot, MR abdomen, CT head, and CT foot. From each of the five types, we choose five volumes. The scheme is compared with some well-known linear methods and other recently developed nonlinear methods. For quantitative comparison, we follow the paradigm proposed by Grevera and Udupa (1998). (Each slice is first assumed to be unknown then interpolated by each method. The performance of each interpolation method is assessed statistically.) The PSNR results for the estimated volumes are also provided. We observe that the new method generates better results in both quantitative and visual quality comparisons.

  17. FOSLS (first-order systems least squares): An overivew

    SciTech Connect

    Manteuffel, T.A.

    1996-12-31

    The process of modeling a physical system involves creating a mathematical model, forming a discrete approximation, and solving the resulting linear or nonlinear system. The mathematical model may take many forms. The particular form chosen may greatly influence the ease and accuracy with which it may be discretized as well as the properties of the resulting linear or nonlinear system. If a model is chosen incorrectly it may yield linear systems with undesirable properties such as nonsymmetry or indefiniteness. On the other hand, if the model is designed with the discretization process and numerical solution in mind, it may be possible to avoid these undesirable properties.

  18. Probability-based least square support vector regression metamodeling technique for crashworthiness optimization problems

    NASA Astrophysics Data System (ADS)

    Wang, Hu; Li, Enying; Li, G. Y.

    2011-03-01

    This paper presents a crashworthiness design optimization method based on a metamodeling technique. The crashworthiness optimization is a highly nonlinear and large scale problem, which is composed various nonlinearities, such as geometry, material and contact and needs a large number expensive evaluations. In order to obtain a robust approximation efficiently, a probability-based least square support vector regression is suggested to construct metamodels by considering structure risk minimization. Further, to save the computational cost, an intelligent sampling strategy is applied to generate sample points at the stage of design of experiment (DOE). In this paper, a cylinder, a full vehicle frontal collision is involved. The results demonstrate that the proposed metamodel-based optimization is efficient and effective in solving crashworthiness, design optimization problems.

  19. The Least Squares Stochastic Finite Element Method in Structural Stability Analysis of Steel Skeletal Structures

    NASA Astrophysics Data System (ADS)

    Kamiński, M.; Szafran, J.

    2015-05-01

    The main purpose of this work is to verify the influence of the weighting procedure in the Least Squares Method on the probabilistic moments resulting from the stability analysis of steel skeletal structures. We discuss this issue also in the context of the geometrical nonlinearity appearing in the Stochastic Finite Element Method equations for the stability analysis and preservation of the Gaussian probability density function employed to model the Young modulus of a structural steel in this problem. The weighting procedure itself (with both triangular and Dirac-type) shows rather marginal influence on all probabilistic coefficients under consideration. This hybrid stochastic computational technique consisting of the FEM and computer algebra systems (ROBOT and MAPLE packages) may be used for analogous nonlinear analyses in structural reliability assessment.

  20. A Bayesian least squares support vector machines based framework for fault diagnosis and failure prognosis

    NASA Astrophysics Data System (ADS)

    Khawaja, Taimoor Saleem

    A high-belief low-overhead Prognostics and Health Management (PHM) system is desired for online real-time monitoring of complex non-linear systems operating in a complex (possibly non-Gaussian) noise environment. This thesis presents a Bayesian Least Squares Support Vector Machine (LS-SVM) based framework for fault diagnosis and failure prognosis in nonlinear non-Gaussian systems. The methodology assumes the availability of real-time process measurements, definition of a set of fault indicators and the existence of empirical knowledge (or historical data) to characterize both nominal and abnormal operating conditions. An efficient yet powerful Least Squares Support Vector Machine (LS-SVM) algorithm, set within a Bayesian Inference framework, not only allows for the development of real-time algorithms for diagnosis and prognosis but also provides a solid theoretical framework to address key concepts related to classification for diagnosis and regression modeling for prognosis. SVM machines are founded on the principle of Structural Risk Minimization (SRM) which tends to find a good trade-off between low empirical risk and small capacity. The key features in SVM are the use of non-linear kernels, the absence of local minima, the sparseness of the solution and the capacity control obtained by optimizing the margin. The Bayesian Inference framework linked with LS-SVMs allows a probabilistic interpretation of the results for diagnosis and prognosis. Additional levels of inference provide the much coveted features of adaptability and tunability of the modeling parameters. The two main modules considered in this research are fault diagnosis and failure prognosis. With the goal of designing an efficient and reliable fault diagnosis scheme, a novel Anomaly Detector is suggested based on the LS-SVM machines. The proposed scheme uses only baseline data to construct a 1-class LS-SVM machine which, when presented with online data is able to distinguish between normal behavior

  1. New techniques for meshless flow simulation generalizing moving least squares

    NASA Astrophysics Data System (ADS)

    Trask, Nathaniel; Maxey, Martin

    2015-11-01

    While the Lagrangian nature of SPH offers unique flexibility in application problems, practitioners are forced to choose between compatibility in div/grad operators or low accuracy limiting the scope of the method. In this work, two new discretization frameworks are introduced that extend concepts from finite difference methods to a meshless context: one generalizing the high-order convergence of compact finite differences and another generalizing the enhanced stability of staggered marker-and-cell schemes. The discretizations are based on a novel polynomial reconstruction process that allows arbitrary order polynomial accuracy for both the differential operators and general boundary conditions while maintaining stability and computational efficiency. We demonstrate how the method fits neatly into the ISPH framework and offers a new degree of fidelity and accuracy in Lagrangian particle methods. Supported by the Collaboratory on Mathematics for Mesoscopic Modeling of Materials (CM4), DOE Award DE-SC0009247.

  2. [Modelling a penicillin fed-batch fermentation using least squares support vector machines].

    PubMed

    Liu, Yi; Wang, Hai-Qing

    2006-01-01

    The biochemical processes are usually characterized as seriously time varying and nonlinear dynamic systems. Building their first-principle models are very costly and difficult due to the absence of inherent mechanism and efficient on-line sensors. Furthermore, these detailed and complicated models do not necessary guarantee a good performance in practice. An approach via least squares support vector machines (LS-SVM) based on Pensim simulator is proposed for modelling the penicillin fed-batch fermentation process, and the adjustment strategy for parameters of LS-SVM is presented. Based on the proposed modelling method, the predictive models of penicillin concentration, biomass concentration and substrate concentration are obtained by using very limited on-line measurements. The results show that the models established are more accurate and efficient, and suffice for the requirements of control and optimization for biochemical processes. PMID:16572855

  3. Multidimensional least-squares resolution of Raman spectra from intermediates in sensitized photochemical reactions

    SciTech Connect

    Fister, J.C. III; Harris, J.M.

    1995-12-01

    Transient resonance Raman spectroscopy is used to elicit reaction kinetics and intermediate spectra from sensitized photochemical reactions. Nonlinear least-squares analysis of Raman spectra of a triplet-state photosensitizer (benzophenone), acquired as a function of laser intensity and/or quencher concentration allow the Raman spectra of the sensitizer excited state and intermediate photoproducts to be resolved from the spectra of the ground state and solvent. In cases where physical models describing the system kinetics cannot be found, factor analysis techniques are used to obtain the intermediate spectra. Raman spectra of triplet state benzophenone and acetophenone, obtained as a function of laser excitation kinetics, and the Raman spectra of intermediates formed by energy transfer (triplet-state biacetyl) and hydrogen abstraction (benzhydrol radical) are discussed.

  4. Nonlinear fitness landscape of a molecular pathway.

    PubMed

    Perfeito, Lilia; Ghozzi, Stéphane; Berg, Johannes; Schnetz, Karin; Lässig, Michael

    2011-07-01

    Genes are regulated because their expression involves a fitness cost to the organism. The production of proteins by transcription and translation is a well-known cost factor, but the enzymatic activity of the proteins produced can also reduce fitness, depending on the internal state and the environment of the cell. Here, we map the fitness costs of a key metabolic network, the lactose utilization pathway in Escherichia coli. We measure the growth of several regulatory lac operon mutants in different environments inducing expression of the lac genes. We find a strikingly nonlinear fitness landscape, which depends on the production rate and on the activity rate of the lac proteins. A simple fitness model of the lac pathway, based on elementary biophysical processes, predicts the growth rate of all observed strains. The nonlinearity of fitness is explained by a feedback loop: production and activity of the lac proteins reduce growth, but growth also affects the density of these molecules. This nonlinearity has important consequences for molecular function and evolution. It generates a cliff in the fitness landscape, beyond which populations cannot maintain growth. In viable populations, there is an expression barrier of the lac genes, which cannot be exceeded in any stationary growth process. Furthermore, the nonlinearity determines how the fitness of operon mutants depends on the inducer environment. We argue that fitness nonlinearities, expression barriers, and gene-environment interactions are generic features of fitness landscapes for metabolic pathways, and we discuss their implications for the evolution of regulation. PMID:21814515

  5. The Least-Squares Calibration on the Micro-Arcsecond Metrology Test Bed

    NASA Technical Reports Server (NTRS)

    Zhai, Chengxing; Milman, Mark H.; Regehr, Martin W.

    2006-01-01

    The Space Interferometry Mission (S1M) will measure optical path differences (OPDs) with an accuracy of tens of picometers, requiring precise calibration of the instrument. In this article, we present a calibration approach based on fitting star light interference fringes in the interferometer using a least-squares algorithm. The algorithm is first analyzed for the case of a monochromatic light source with a monochromatic fringe model. Using fringe data measured on the Micro-Arcsecond Metrology (MAM) testbed with a laser source, the error in the determination of the wavelength is shown to be less than 10pm. By using a quasi-monochromatic fringe model, the algorithm can be extended to the case of a white light source with a narrow detection bandwidth. In SIM, because of the finite bandwidth of each CCD pixel, the effect of the fringe envelope can not be neglected, especially for the larger optical path difference range favored for the wavelength calibration.

  6. From least squares to multilevel modeling: A graphical introduction to Bayesian inference

    NASA Astrophysics Data System (ADS)

    Loredo, Thomas J.

    2016-01-01

    This tutorial presentation will introduce some of the key ideas and techniques involved in applying Bayesian methods to problems in astrostatistics. The focus will be on the big picture: understanding the foundations (interpreting probability, Bayes's theorem, the law of total probability and marginalization), making connections to traditional methods (propagation of errors, least squares, chi-squared, maximum likelihood, Monte Carlo simulation), and highlighting problems where a Bayesian approach can be particularly powerful (Poisson processes, density estimation and curve fitting with measurement error). The "graphical" component of the title reflects an emphasis on pictorial representations of some of the math, but also on the use of graphical models (multilevel or hierarchical models) for analyzing complex data. Code for some examples from the talk will be available to participants, in Python and in the Stan probabilistic programming language.

  7. The program LOPT for least-squares optimization of energy levels

    NASA Astrophysics Data System (ADS)

    Kramida, A. E.

    2011-02-01

    The article describes a program that solves the least-squares optimization problem for finding the energy levels of a quantum-mechanical system based on a set of measured energy separations or wavelengths of transitions between those energy levels, as well as determining the Ritz wavelengths of transitions and their uncertainties. The energy levels are determined by solving the matrix equation of the problem, and the uncertainties of the Ritz wavenumbers are determined from the covariance matrix of the problem. Program summaryProgram title: LOPT Catalogue identifier: AEHM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 19 254 No. of bytes in distributed program, including test data, etc.: 427 839 Distribution format: tar.gz Programming language: Perl v.5 Computer: PC, Mac, Unix workstations Operating system: MS Windows (XP, Vista, 7), Mac OS X, Linux, Unix (AIX) RAM: 3 Mwords or more Word size: 32 or 64 Classification: 2.2 Nature of problem: The least-squares energy-level optimization problem, i.e., finding a set of energy level values that best fits the given set of transition intervals. Solution method: The solution of the least-squares problem is found by solving the corresponding linear matrix equation, where the matrix is constructed using a new method with variable substitution. Restrictions: A practical limitation on the size of the problem N is imposed by the execution time, which scales as N and depends on the computer. Unusual features: Properly rounds the resulting data and formats the output in a format suitable for viewing with spreadsheet editing software. Estimates numerical errors resulting from the limited machine precision. Running time: 1 s for N=100, or 60 s for N=400 on a typical PC.

  8. Exploring the limits of cryospectroscopy: Least-squares based approaches for analyzing the self-association of HCl

    NASA Astrophysics Data System (ADS)

    De Beuckeleer, Liene I.; Herrebout, Wouter A.

    2016-02-01

    To rationalize the concentration dependent behavior observed for a large spectral data set of HCl recorded in liquid argon, least-squares based numerical methods are developed and validated. In these methods, for each wavenumber a polynomial is used to mimic the relation between monomer concentrations and measured absorbances. Least-squares fitting of higher degree polynomials tends to overfit and thus leads to compensation effects where a contribution due to one species is compensated for by a negative contribution of another. The compensation effects are corrected for by carefully analyzing, using AIC and BIC information criteria, the differences observed between consecutive fittings when the degree of the polynomial model is systematically increased, and by introducing constraints prohibiting negative absorbances to occur for the monomer or for one of the oligomers. The method developed should allow other, more complicated self-associating systems to be analyzed with a much higher accuracy than before.

  9. Discrete variable representation in electronic structure theory: quadrature grids for least-squares tensor hypercontraction.

    PubMed

    Parrish, Robert M; Hohenstein, Edward G; Martínez, Todd J; Sherrill, C David

    2013-05-21

    We investigate the application of molecular quadratures obtained from either standard Becke-type grids or discrete variable representation (DVR) techniques to the recently developed least-squares tensor hypercontraction (LS-THC) representation of the electron repulsion integral (ERI) tensor. LS-THC uses least-squares fitting to renormalize a two-sided pseudospectral decomposition of the ERI, over a physical-space quadrature grid. While this procedure is technically applicable with any choice of grid, the best efficiency is obtained when the quadrature is tuned to accurately reproduce the overlap metric for quadratic products of the primary orbital basis. Properly selected Becke DFT grids can roughly attain this property. Additionally, we provide algorithms for adopting the DVR techniques of the dynamics community to produce two different classes of grids which approximately attain this property. The simplest algorithm is radial discrete variable representation (R-DVR), which diagonalizes the finite auxiliary-basis representation of the radial coordinate for each atom, and then combines Lebedev-Laikov spherical quadratures and Becke atomic partitioning to produce the full molecular quadrature grid. The other algorithm is full discrete variable representation (F-DVR), which uses approximate simultaneous diagonalization of the finite auxiliary-basis representation of the full position operator to produce non-direct-product quadrature grids. The qualitative features of all three grid classes are discussed, and then the relative efficiencies of these grids are compared in the context of LS-THC-DF-MP2. Coarse Becke grids are found to give essentially the same accuracy and efficiency as R-DVR grids; however, the latter are built from explicit knowledge of the basis set and may guide future development of atom-centered grids. F-DVR is found to provide reasonable accuracy with markedly fewer points than either Becke or R-DVR schemes. PMID:23697409

  10. Discrete variable representation in electronic structure theory: Quadrature grids for least-squares tensor hypercontraction

    NASA Astrophysics Data System (ADS)

    Parrish, Robert M.; Hohenstein, Edward G.; Martínez, Todd J.; Sherrill, C. David

    2013-05-01

    We investigate the application of molecular quadratures obtained from either standard Becke-type grids or discrete variable representation (DVR) techniques to the recently developed least-squares tensor hypercontraction (LS-THC) representation of the electron repulsion integral (ERI) tensor. LS-THC uses least-squares fitting to renormalize a two-sided pseudospectral decomposition of the ERI, over a physical-space quadrature grid. While this procedure is technically applicable with any choice of grid, the best efficiency is obtained when the quadrature is tuned to accurately reproduce the overlap metric for quadratic products of the primary orbital basis. Properly selected Becke DFT grids can roughly attain this property. Additionally, we provide algorithms for adopting the DVR techniques of the dynamics community to produce two different classes of grids which approximately attain this property. The simplest algorithm is radial discrete variable representation (R-DVR), which diagonalizes the finite auxiliary-basis representation of the radial coordinate for each atom, and then combines Lebedev-Laikov spherical quadratures and Becke atomic partitioning to produce the full molecular quadrature grid. The other algorithm is full discrete variable representation (F-DVR), which uses approximate simultaneous diagonalization of the finite auxiliary-basis representation of the full position operator to produce non-direct-product quadrature grids. The qualitative features of all three grid classes are discussed, and then the relative efficiencies of these grids are compared in the context of LS-THC-DF-MP2. Coarse Becke grids are found to give essentially the same accuracy and efficiency as R-DVR grids; however, the latter are built from explicit knowledge of the basis set and may guide future development of atom-centered grids. F-DVR is found to provide reasonable accuracy with markedly fewer points than either Becke or R-DVR schemes.

  11. Lameness detection challenges in automated milking systems addressed with partial least squares discriminant analysis.

    PubMed

    Garcia, E; Klaas, I; Amigo, J M; Bro, R; Enevoldsen, C

    2014-12-01

    Lameness causes decreased animal welfare and leads to higher production costs. This study explored data from an automatic milking system (AMS) to model on-farm gait scoring from a commercial farm. A total of 88 cows were gait scored once per week, for 2 5-wk periods. Eighty variables retrieved from AMS were summarized week-wise and used to predict 2 defined classes: nonlame and clinically lame cows. Variables were represented with 2 transformations of the week summarized variables, using 2-wk data blocks before gait scoring, totaling 320 variables (2 × 2 × 80). The reference gait scoring error was estimated in the first week of the study and was, on average, 15%. Two partial least squares discriminant analysis models were fitted to parity 1 and parity 2 groups, respectively, to assign the lameness class according to the predicted probability of being lame (score 3 or 4/4) or not lame (score 1/4). Both models achieved sensitivity and specificity values around 80%, both in calibration and cross-validation. At the optimum values in the receiver operating characteristic curve, the false-positive rate was 28% in the parity 1 model, whereas in the parity 2 model it was about half (16%), which makes it more suitable for practical application; the model error rates were, 23 and 19%, respectively. Based on data registered automatically from one AMS farm, we were able to discriminate nonlame and lame cows, where partial least squares discriminant analysis achieved similar performance to the reference method. PMID:25282423

  12. Comparison of structural and least-squares lines for estimating geologic relations

    USGS Publications Warehouse

    Williams, G.P.; Troutman, B.M.

    1990-01-01

    Two different goals in fitting straight lines to data are to estimate a "true" linear relation (physical law) and to predict values of the dependent variable with the smallest possible error. Regarding the first goal, a Monte Carlo study indicated that the structural-analysis (SA) method of fitting straight lines to data is superior to the ordinary least-squares (OLS) method for estimating "true" straight-line relations. Number of data points, slope and intercept of the true relation, and variances of the errors associated with the independent (X) and dependent (Y) variables influence the degree of agreement. For example, differences between the two line-fitting methods decrease as error in X becomes small relative to error in Y. Regarding the second goal-predicting the dependent variable-OLS is better than SA. Again, the difference diminishes as X takes on less error relative to Y. With respect to estimation of slope and intercept and prediction of Y, agreement between Monte Carlo results and large-sample theory was very good for sample sizes of 100, and fair to good for sample sizes of 20. The procedures and error measures are illustrated with two geologic examples. ?? 1990 International Association for Mathematical Geology.

  13. UNIPALS: SOFTWARE FOR PRINCIPAL COMPONENTS ANALYSIS AND PARTIAL LEAST SQUARES REGRESSION

    EPA Science Inventory

    Software for the analysis of multivariate chemical data by principal components and partial least squares methods is included on disk. he methods extract latent variables from the chemical data with the UNIversal PArtial Least Squares or UNIPALS algorithm. he software is written ...

  14. First-Order System Least-Squares for Second-Order Elliptic Problems with Discontinuous Coefficients

    NASA Technical Reports Server (NTRS)

    Manteuffel, Thomas A.; McCormick, Stephen F.; Starke, Gerhard

    1996-01-01

    The first-order system least-squares methodology represents an alternative to standard mixed finite element methods. Among its advantages is the fact that the finite element spaces approximating the pressure and flux variables are not restricted by the inf-sup condition and that the least-squares functional itself serves as an appropriate error measure. This paper studies the first-order system least-squares approach for scalar second-order elliptic boundary value problems with discontinuous coefficients. Ellipticity of an appropriately scaled least-squares bilinear form of the size of the jumps in the coefficients leading to adequate finite element approximation results. The occurrence of singularities at interface corners and cross-points is discussed. and a weighted least-squares functional is introduced to handle such cases. Numerical experiments are presented for two test problems to illustrate the performance of this approach.

  15. Multiple concurrent recursive least squares identification with application to on-line spacecraft mass-property identification

    NASA Technical Reports Server (NTRS)

    Wilson, Edward (Inventor)

    2006-01-01

    The present invention is a method for identifying unknown parameters in a system having a set of governing equations describing its behavior that cannot be put into regression form with the unknown parameters linearly represented. In this method, the vector of unknown parameters is segmented into a plurality of groups where each individual group of unknown parameters may be isolated linearly by manipulation of said equations. Multiple concurrent and independent recursive least squares identification of each said group run, treating other unknown parameters appearing in their regression equation as if they were known perfectly, with said values provided by recursive least squares estimation from the other groups, thereby enabling the use of fast, compact, efficient linear algorithms to solve problems that would otherwise require nonlinear solution approaches. This invention is presented with application to identification of mass and thruster properties for a thruster-controlled spacecraft.

  16. A least-squares parameter estimation algorithm for switched hammerstein systems with applications to the VOR

    NASA Technical Reports Server (NTRS)

    Kukreja, Sunil L.; Kearney, Robert E.; Galiana, Henrietta L.

    2005-01-01

    A "Multimode" or "switched" system is one that switches between various modes of operation. When a switch occurs from one mode to another, a discontinuity may result followed by a smooth evolution under the new regime. Characterizing the switching behavior of these systems is not well understood and, therefore, identification of multimode systems typically requires a preprocessing step to classify the observed data according to a mode of operation. A further consequence of the switched nature of these systems is that data available for parameter estimation of any subsystem may be inadequate. As such, identification and parameter estimation of multimode systems remains an unresolved problem. In this paper, we 1) show that the NARMAX model structure can be used to describe the impulsive-smooth behavior of switched systems, 2) propose a modified extended least squares (MELS) algorithm to estimate the coefficients of such models, and 3) demonstrate its applicability to simulated and real data from the Vestibulo-Ocular Reflex (VOR). The approach will also allow the identification of other nonlinear bio-systems, suspected of containing "hard" nonlinearities.

  17. A new formulation for total least square error method in d-dimensional space with mapping to a parametric line

    NASA Astrophysics Data System (ADS)

    Skala, Vaclav

    2016-06-01

    There are many practical applications based on the Least Square Error (LSE) or Total Least Square Error (TLSE) methods. Usually the standard least square error is used due to its simplicity, but it is not an optimal solution, as it does not optimize distance, but square of a distance. The TLSE method, respecting the orthogonality of a distance measurement, is computed in d-dimensional space, i.e. for points given in E2 a line π in E2, resp. for points given in E3 a plane ρ in E3, fitting the TLSE criteria are found. However, some tasks in physical sciences lead to a slightly different problem. In this paper, a new TSLE method is introduced for solving a problem when data are given in E3 a line π ∈ E3 is to be found fitting the TLSE criterion. The presented approach is applicable for a general d-dimensional case, i.e. when points are given in Ed a line π ∈ Ed is to be found. This formulation is different from the TLSE formulation.

  18. Weighted least-squares deconvolution method for discovery of group differences between complex biofluid 1H NMR spectra

    NASA Astrophysics Data System (ADS)

    Gipson, Geoffrey T.; Tatsuoka, Kay S.; Sweatman, Brian C.; Connor, Susan C.

    2006-12-01

    Biomarker discovery through analysis of high-throughput NMR data is a challenging, time-consuming process due to the requirement of sophisticated, dataset specific preprocessing techniques and the inherent complexity of the data. Here, we demonstrate the use of weighted, constrained least-squares for fitting a linear mixture of reference standard data to complex urine NMR spectra as an automated way of utilizing current assignment knowledge and the ability to deconvolve confounded spectral regions. Following the least-squares fit, univariate statistics were used to identify metabolites associated with group differences. This method was evaluated through applications on simulated datasets and a murine diabetes dataset. Furthermore, we examined the differential ability of various weighting metrics to correctly identify discriminative markers. Our findings suggest that the weighted least-squares approach is effective for identifying biochemical discriminators of varying physiological states. Additionally, the superiority of specific weighting metrics is demonstrated in particular datasets. An additional strength of this methodology is the ability for individual investigators to couple this analysis with laboratory specific preprocessing techniques.

  19. Time-dependent speciation and extinction from phylogenies: a least squares approach.

    PubMed

    Paradis, Emmanuel

    2011-03-01

    Molecular phylogenies contribute to the study of the patterns and processes of macroevolution even though past events (fossils) are not recorded in these data. In this article, I consider the general time-dependent birth-death model to fit any model of temporal variation in speciation and extinction to phylogenies. I establish formulae to compute the expected cumulative distribution function of branching times for any model, and, building on previous published works, I derive maximum likelihood estimators. Some limitations of the likelihood approach are described, and a fitting procedure based on least squares is developed that alleviates the shortcomings of maximum likelihood in the present context. Parametric and nonparametric bootstrap procedures are developed to assess uncertainty in the parameter estimates, the latter version giving narrower confidence intervals and being faster to compute. I also present several general algorithms of tree simulation in continuous time. I illustrate the application of this approach with the analysis of simulated datasets, and two published phylogenies of primates (Catarrhinae) and lizards (Agamidae). PMID:21054360

  20. Multilevel solvers of first-order system least-squares for Stokes equations

    SciTech Connect

    Lai, Chen-Yao G.

    1996-12-31

    Recently, The use of first-order system least squares principle for the approximate solution of Stokes problems has been extensively studied by Cai, Manteuffel, and McCormick. In this paper, we study multilevel solvers of first-order system least-squares method for the generalized Stokes equations based on the velocity-vorticity-pressure formulation in three dimensions. The least-squares functionals is defined to be the sum of the L{sup 2}-norms of the residuals, which is weighted appropriately by the Reynolds number. We develop convergence analysis for additive and multiplicative multilevel methods applied to the resulting discrete equations.

  1. Least-squares methods involving the H{sup -1} inner product

    SciTech Connect

    Pasciak, J.

    1996-12-31

    Least-squares methods are being shown to be an effective technique for the solution of elliptic boundary value problems. However, the methods differ depending on the norms in which they are formulated. For certain problems, it is much more natural to consider least-squares functionals involving the H{sup -1} norm. Such norms give rise to improved convergence estimates and better approximation to problems with low regularity solutions. In addition, fewer new variables need to be added and less stringent boundary conditions need to be imposed. In this talk, I will describe some recent developments involving least-squares methods utilizing the H{sup -1} inner product.

  2. Domain Decomposition Algorithms for First-Order System Least Squares Methods

    NASA Technical Reports Server (NTRS)

    Pavarino, Luca F.

    1996-01-01

    Least squares methods based on first-order systems have been recently proposed and analyzed for second-order elliptic equations and systems. They produce symmetric and positive definite discrete systems by using standard finite element spaces, which are not required to satisfy the inf-sup condition. In this paper, several domain decomposition algorithms for these first-order least squares methods are studied. Some representative overlapping and substructuring algorithms are considered in their additive and multiplicative variants. The theoretical and numerical results obtained show that the classical convergence bounds (on the iteration operator) for standard Galerkin discretizations are also valid for least squares methods.

  3. Fishery landing forecasting using EMD-based least square support vector machine models

    NASA Astrophysics Data System (ADS)

    Shabri, Ani

    2015-05-01

    In this paper, the novel hybrid ensemble learning paradigm integrating ensemble empirical mode decomposition (EMD) and least square support machine (LSSVM) is proposed to improve the accuracy of fishery landing forecasting. This hybrid is formulated specifically to address in modeling fishery landing, which has high nonlinear, non-stationary and seasonality time series which can hardly be properly modelled and accurately forecasted by traditional statistical models. In the hybrid model, EMD is used to decompose original data into a finite and often small number of sub-series. The each sub-series is modeled and forecasted by a LSSVM model. Finally the forecast of fishery landing is obtained by aggregating all forecasting results of sub-series. To assess the effectiveness and predictability of EMD-LSSVM, monthly fishery landing record data from East Johor of Peninsular Malaysia, have been used as a case study. The result shows that proposed model yield better forecasts than Autoregressive Integrated Moving Average (ARIMA), LSSVM and EMD-ARIMA models on several criteria..

  4. Improved prediction of drug-target interactions using regularized least squares integrating with kernel fusion technique.

    PubMed

    Hao, Ming; Wang, Yanli; Bryant, Stephen H

    2016-02-25

    Identification of drug-target interactions (DTI) is a central task in drug discovery processes. In this work, a simple but effective regularized least squares integrating with nonlinear kernel fusion (RLS-KF) algorithm is proposed to perform DTI predictions. Using benchmark DTI datasets, our proposed algorithm achieves the state-of-the-art results with area under precision-recall curve (AUPR) of 0.915, 0.925, 0.853 and 0.909 for enzymes, ion channels (IC), G protein-coupled receptors (GPCR) and nuclear receptors (NR) based on 10 fold cross-validation. The performance can further be improved by using a recalculated kernel matrix, especially for the small set of nuclear receptors with AUPR of 0.945. Importantly, most of the top ranked interaction predictions can be validated by experimental data reported in the literature, bioassay results in the PubChem BioAssay database, as well as other previous studies. Our analysis suggests that the proposed RLS-KF is helpful for studying DTI, drug repositioning as well as polypharmacology, and may help to accelerate drug discovery by identifying novel drug targets. PMID:26851083

  5. Semiparametric regression of multidimensional genetic pathway data: least-squares kernel machines and linear mixed models.

    PubMed

    Liu, Dawei; Lin, Xihong; Ghosh, Debashis

    2007-12-01

    We consider a semiparametric regression model that relates a normal outcome to covariates and a genetic pathway, where the covariate effects are modeled parametrically and the pathway effect of multiple gene expressions is modeled parametrically or nonparametrically using least-squares kernel machines (LSKMs). This unified framework allows a flexible function for the joint effect of multiple genes within a pathway by specifying a kernel function and allows for the possibility that each gene expression effect might be nonlinear and the genes within the same pathway are likely to interact with each other in a complicated way. This semiparametric model also makes it possible to test for the overall genetic pathway effect. We show that the LSKM semiparametric regression can be formulated using a linear mixed model. Estimation and inference hence can proceed within the linear mixed model framework using standard mixed model software. Both the regression coefficients of the covariate effects and the LSKM estimator of the genetic pathway effect can be obtained using the best linear unbiased predictor in the corresponding linear mixed model formulation. The smoothing parameter and the kernel parameter can be estimated as variance components using restricted maximum likelihood. A score test is developed to test for the genetic pathway effect. Model/variable selection within the LSKM framework is discussed. The methods are illustrated using a prostate cancer data set and evaluated using simulations. PMID:18078480

  6. Multi-frequency Phase Unwrap from Noisy Data: Adaptive Least Squares Approach

    NASA Astrophysics Data System (ADS)

    Katkovnik, Vladimir; Bioucas-Dias, José

    2010-04-01

    Multiple frequency interferometry is, basically, a phase acquisition strategy aimed at reducing or eliminating the ambiguity of the wrapped phase observations or, equivalently, reducing or eliminating the fringe ambiguity order. In multiple frequency interferometry, the phase measurements are acquired at different frequencies (or wavelengths) and recorded using the corresponding sensors (measurement channels). Assuming that the absolute phase to be reconstructed is piece-wise smooth, we use a nonparametric regression technique for the phase reconstruction. The nonparametric estimates are derived from a local least squares criterion, which, when applied to the multifrequency data, yields denoised (filtered) phase estimates with extended ambiguity (periodized), compared with the phase ambiguities inherent to each measurement frequency. The filtering algorithm is based on local polynomial (LPA) approximation for design of nonlinear filters (estimators) and adaptation of these filters to unknown smoothness of the spatially varying absolute phase [9]. For phase unwrapping, from filtered periodized data, we apply the recently introduced robust (in the sense of discontinuity preserving) PUMA unwrapping algorithm [1]. Simulations give evidence that the proposed algorithm yields state-of-the-art performance for continuous as well as for discontinues phase surfaces, enabling phase unwrapping in extraordinary difficult situations when all other algorithms fail.

  7. Least squares solutions of the HJB equation with neural network value-function approximators.

    PubMed

    Tassa, Yuval; Erez, Tom

    2007-07-01

    In this paper, we present an empirical study of iterative least squares minimization of the Hamilton-Jacobi-Bellman (HJB) residual with a neural network (NN) approximation of the value function. Although the nonlinearities in the optimal control problem and NN approximator preclude theoretical guarantees and raise concerns of numerical instabilities, we present two simple methods for promoting convergence, the effectiveness of which is presented in a series of experiments. The first method involves the gradual increase of the horizon time scale, with a corresponding gradual increase in value function complexity. The second method involves the assumption of stochastic dynamics which introduces a regularizing second derivative term to the HJB equation. A gradual reduction of this term provides further stabilization of the convergence. We demonstrate the solution of several problems, including the 4-D inverted-pendulum system with bounded control. Our approach requires no initial stabilizing policy or any restrictive assumptions on the plant or cost function, only knowledge of the plant dynamics. In the Appendix, we provide the equations for first- and second-order differential backpropagation. PMID:17668659

  8. [Main Components of Xinjiang Lavender Essential Oil Determined by Partial Least Squares and Near Infrared Spectroscopy].

    PubMed

    Liao, Xiang; Wang, Qing; Fu, Ji-hong; Tang, Jun

    2015-09-01

    This work was undertaken to establish a quantitative analysis model which can rapid determinate the content of linalool, linalyl acetate of Xinjiang lavender essential oil. Totally 165 lavender essential oil samples were measured by using near infrared absorption spectrum (NIR), after analyzing the near infrared spectral absorption peaks of all samples, lavender essential oil have abundant chemical information and the interference of random noise may be relatively low on the spectral intervals of 7100~4500 cm(-1). Thus, the PLS models was constructed by using this interval for further analysis. 8 abnormal samples were eliminated. Through the clustering method, 157 lavender essential oil samples were divided into 105 calibration set samples and 52 validation set samples. Gas chromatography mass spectrometry (GC-MS) was used as a tool to determine the content of linalool and linalyl acetate in lavender essential oil. Then the matrix was established with the GC-MS raw data of two compounds in combination with the original NIR data. In order to optimize the model, different pretreatment methods were used to preprocess the raw NIR spectral to contrast the spectral filtering effect, after analysizing the quantitative model results of linalool and linalyl acetate, the root mean square error prediction (RMSEP) of orthogonal signal transformation (OSC) was 0.226, 0.558, spectrally, it was the optimum pretreatment method. In addition, forward interval partial least squares (FiPLS) method was used to exclude the wavelength points which has nothing to do with determination composition or present nonlinear correlation, finally 8 spectral intervals totally 160 wavelength points were obtained as the dataset. Combining the data sets which have optimized by OSC-FiPLS with partial least squares (PLS) to establish a rapid quantitative analysis model for determining the content of linalool and linalyl acetate in Xinjiang lavender essential oil, numbers of hidden variables of two

  9. Least-squares finite element discretizations of neutron transport equations in 3 dimensions

    SciTech Connect

    Manteuffel, T.A; Ressel, K.J.; Starkes, G.

    1996-12-31

    The least-squares finite element framework to the neutron transport equation introduced in is based on the minimization of a least-squares functional applied to the properly scaled neutron transport equation. Here we report on some practical aspects of this approach for neutron transport calculations in three space dimensions. The systems of partial differential equations resulting from a P{sub 1} and P{sub 2} approximation of the angular dependence are derived. In the diffusive limit, the system is essentially a Poisson equation for zeroth moment and has a divergence structure for the set of moments of order 1. One of the key features of the least-squares approach is that it produces a posteriori error bounds. We report on the numerical results obtained for the minimum of the least-squares functional augmented by an additional boundary term using trilinear finite elements on a uniform tesselation into cubes.

  10. Fast algorithm for the solution of large-scale non-negativity constrained least squares problems.

    SciTech Connect

    Van Benthem, Mark Hilary; Keenan, Michael Robert

    2004-06-01

    Algorithms for multivariate image analysis and other large-scale applications of multivariate curve resolution (MCR) typically employ constrained alternating least squares (ALS) procedures in their solution. The solution to a least squares problem under general linear equality and inequality constraints can be reduced to the solution of a non-negativity-constrained least squares (NNLS) problem. Thus the efficiency of the solution to any constrained least square problem rests heavily on the underlying NNLS algorithm. We present a new NNLS solution algorithm that is appropriate to large-scale MCR and other ALS applications. Our new algorithm rearranges the calculations in the standard active set NNLS method on the basis of combinatorial reasoning. This rearrangement serves to reduce substantially the computational burden required for NNLS problems having large numbers of observation vectors.