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Sample records for least-squares regression analysis

  1. Least Squares Adjustment: Linear and Nonlinear Weighted Regression Analysis

    DEFF Research Database (Denmark)

    Nielsen, Allan Aasbjerg

    2007-01-01

    This note primarily describes the mathematics of least squares regression analysis as it is often used in geodesy including land surveying and satellite positioning applications. In these fields regression is often termed adjustment. The note also contains a couple of typical land surveying...... and satellite positioning application examples. In these application areas we are typically interested in the parameters in the model typically 2- or 3-D positions and not in predictive modelling which is often the main concern in other regression analysis applications. Adjustment is often used to obtain...... the clock error) and to obtain estimates of the uncertainty with which the position is determined. Regression analysis is used in many other fields of application both in the natural, the technical and the social sciences. Examples may be curve fitting, calibration, establishing relationships between...

  2. Analysis of quantile regression as alternative to ordinary least squares

    OpenAIRE

    Ibrahim Abdullahi; Abubakar Yahaya

    2015-01-01

    In this article, an alternative to ordinary least squares (OLS) regression based on analytical solution in the Statgraphics software is considered, and this alternative is no other than quantile regression (QR) model. We also present goodness of fit statistic as well as approximate distributions of the associated test statistics for the parameters. Furthermore, we suggest a goodness of fit statistic called the least absolute deviation (LAD) coefficient of determination. The procedure is well ...

  3. BRGLM, Interactive Linear Regression Analysis by Least Square Fit

    International Nuclear Information System (INIS)

    Ringland, J.T.; Bohrer, R.E.; Sherman, M.E.

    1985-01-01

    1 - Description of program or function: BRGLM is an interactive program written to fit general linear regression models by least squares and to provide a variety of statistical diagnostic information about the fit. Stepwise and all-subsets regression can be carried out also. There are facilities for interactive data management (e.g. setting missing value flags, data transformations) and tools for constructing design matrices for the more commonly-used models such as factorials, cubic Splines, and auto-regressions. 2 - Method of solution: The least squares computations are based on the orthogonal (QR) decomposition of the design matrix obtained using the modified Gram-Schmidt algorithm. 3 - Restrictions on the complexity of the problem: The current release of BRGLM allows maxima of 1000 observations, 99 variables, and 3000 words of main memory workspace. For a problem with N observations and P variables, the number of words of main memory storage required is MAX(N*(P+6), N*P+P*P+3*N, and 3*P*P+6*N). Any linear model may be fit although the in-memory workspace will have to be increased for larger problems

  4. Robust analysis of trends in noisy tokamak confinement data using geodesic least squares regression

    Energy Technology Data Exchange (ETDEWEB)

    Verdoolaege, G., E-mail: geert.verdoolaege@ugent.be [Department of Applied Physics, Ghent University, B-9000 Ghent (Belgium); Laboratory for Plasma Physics, Royal Military Academy, B-1000 Brussels (Belgium); Shabbir, A. [Department of Applied Physics, Ghent University, B-9000 Ghent (Belgium); Max Planck Institute for Plasma Physics, Boltzmannstr. 2, 85748 Garching (Germany); Hornung, G. [Department of Applied Physics, Ghent University, B-9000 Ghent (Belgium)

    2016-11-15

    Regression analysis is a very common activity in fusion science for unveiling trends and parametric dependencies, but it can be a difficult matter. We have recently developed the method of geodesic least squares (GLS) regression that is able to handle errors in all variables, is robust against data outliers and uncertainty in the regression model, and can be used with arbitrary distribution models and regression functions. We here report on first results of application of GLS to estimation of the multi-machine scaling law for the energy confinement time in tokamaks, demonstrating improved consistency of the GLS results compared to standard least squares.

  5. Group-wise partial least square regression

    NARCIS (Netherlands)

    Camacho, José; Saccenti, Edoardo

    2018-01-01

    This paper introduces the group-wise partial least squares (GPLS) regression. GPLS is a new sparse PLS technique where the sparsity structure is defined in terms of groups of correlated variables, similarly to what is done in the related group-wise principal component analysis. These groups are

  6. Least-Squares Linear Regression and Schrodinger's Cat: Perspectives on the Analysis of Regression Residuals.

    Science.gov (United States)

    Hecht, Jeffrey B.

    The analysis of regression residuals and detection of outliers are discussed, with emphasis on determining how deviant an individual data point must be to be considered an outlier and the impact that multiple suspected outlier data points have on the process of outlier determination and treatment. Only bivariate (one dependent and one independent)…

  7. Rapid Quantitative Analysis of Forest Biomass Using Fourier Transform Infrared Spectroscopy and Partial Least Squares Regression

    Directory of Open Access Journals (Sweden)

    Gifty E. Acquah

    2016-01-01

    Full Text Available Fourier transform infrared reflectance (FTIR spectroscopy has been used to predict properties of forest logging residue, a very heterogeneous feedstock material. Properties studied included the chemical composition, thermal reactivity, and energy content. The ability to rapidly determine these properties is vital in the optimization of conversion technologies for the successful commercialization of biobased products. Partial least squares regression of first derivative treated FTIR spectra had good correlations with the conventionally measured properties. For the chemical composition, constructed models generally did a better job of predicting the extractives and lignin content than the carbohydrates. In predicting the thermochemical properties, models for volatile matter and fixed carbon performed very well (i.e., R2 > 0.80, RPD > 2.0. The effect of reducing the wavenumber range to the fingerprint region for PLS modeling and the relationship between the chemical composition and higher heating value of logging residue were also explored. This study is new and different in that it is the first to use FTIR spectroscopy to quantitatively analyze forest logging residue, an abundant resource that can be used as a feedstock in the emerging low carbon economy. Furthermore, it provides a complete and systematic characterization of this heterogeneous raw material.

  8. Prediction of Biomass Production and Nutrient Uptake in Land Application Using Partial Least Squares Regression Analysis

    Directory of Open Access Journals (Sweden)

    Vasileios A. Tzanakakis

    2014-12-01

    Full Text Available Partial Least Squares Regression (PLSR can integrate a great number of variables and overcome collinearity problems, a fact that makes it suitable for intensive agronomical practices such as land application. In the present study a PLSR model was developed to predict important management goals, including biomass production and nutrient recovery (i.e., nitrogen and phosphorus, associated with treatment potential, environmental impacts, and economic benefits. Effluent loading and a considerable number of soil parameters commonly monitored in effluent irrigated lands were considered as potential predictor variables during the model development. All data were derived from a three year field trial including plantations of four different plant species (Acacia cyanophylla, Eucalyptus camaldulensis, Populus nigra, and Arundo donax, irrigated with pre-treated domestic effluent. PLSR method was very effective despite the small sample size and the wide nature of data set (with many highly correlated inputs and several highly correlated responses. Through PLSR method the number of initial predictor variables was reduced and only several variables were remained and included in the final PLSR model. The important input variables maintained were: Effluent loading, electrical conductivity (EC, available phosphorus (Olsen-P, Na+, Ca2+, Mg2+, K2+, SAR, and NO3−-N. Among these variables, effluent loading, EC, and nitrates had the greater contribution to the final PLSR model. PLSR is highly compatible with intensive agronomical practices such as land application, in which a large number of highly collinear and noisy input variables is monitored to assess plant species performance and to detect impacts on the environment.

  9. ANYOLS, Least Square Fit by Stepwise Regression

    International Nuclear Information System (INIS)

    Atwoods, C.L.; Mathews, S.

    1986-01-01

    Description of program or function: ANYOLS is a stepwise program which fits data using ordinary or weighted least squares. Variables are selected for the model in a stepwise way based on a user- specified input criterion or a user-written subroutine. The order in which variables are entered can be influenced by user-defined forcing priorities. Instead of stepwise selection, ANYOLS can try all possible combinations of any desired subset of the variables. Automatic output for the final model in a stepwise search includes plots of the residuals, 'studentized' residuals, and leverages; if the model is not too large, the output also includes partial regression and partial leverage plots. A data set may be re-used so that several selection criteria can be tried. Flexibility is increased by allowing the substitution of user-written subroutines for several default subroutines

  10. Least square regularized regression in sum space.

    Science.gov (United States)

    Xu, Yong-Li; Chen, Di-Rong; Li, Han-Xiong; Liu, Lu

    2013-04-01

    This paper proposes a least square regularized regression algorithm in sum space of reproducing kernel Hilbert spaces (RKHSs) for nonflat function approximation, and obtains the solution of the algorithm by solving a system of linear equations. This algorithm can approximate the low- and high-frequency component of the target function with large and small scale kernels, respectively. The convergence and learning rate are analyzed. We measure the complexity of the sum space by its covering number and demonstrate that the covering number can be bounded by the product of the covering numbers of basic RKHSs. For sum space of RKHSs with Gaussian kernels, by choosing appropriate parameters, we tradeoff the sample error and regularization error, and obtain a polynomial learning rate, which is better than that in any single RKHS. The utility of this method is illustrated with two simulated data sets and five real-life databases.

  11. Hyperspectral analysis of soil organic matter in coal mining regions using wavelets, correlations, and partial least squares regression.

    Science.gov (United States)

    Lin, Lixin; Wang, Yunjia; Teng, Jiyao; Wang, Xuchen

    2016-02-01

    Hyperspectral estimation of soil organic matter (SOM) in coal mining regions is an important tool for enhancing fertilization in soil restoration programs. The correlation--partial least squares regression (PLSR) method effectively solves the information loss problem of correlation--multiple linear stepwise regression, but results of the correlation analysis must be optimized to improve precision. This study considers the relationship between spectral reflectance and SOM based on spectral reflectance curves of soil samples collected from coal mining regions. Based on the major absorption troughs in the 400-1006 nm spectral range, PLSR analysis was performed using 289 independent bands of the second derivative (SDR) with three levels and measured SOM values. A wavelet-correlation-PLSR (W-C-PLSR) model was then constructed. By amplifying useful information that was previously obscured by noise, the W-C-PLSR model was optimal for estimating SOM content, with smaller prediction errors in both calibration (R(2) = 0.970, root mean square error (RMSEC) = 3.10, and mean relative error (MREC) = 8.75) and validation (RMSEV = 5.85 and MREV = 14.32) analyses, as compared with other models. Results indicate that W-C-PLSR has great potential to estimate SOM in coal mining regions.

  12. Discrimination of Transgenic Rice Based on Near Infrared Reflectance Spectroscopy and Partial Least Squares Regression Discriminant Analysis

    Directory of Open Access Journals (Sweden)

    ZHANG Long

    2015-09-01

    Full Text Available Near infrared reflectance spectroscopy (NIRS, a non-destructive measurement technique, was combined with partial least squares regression discrimiant analysis (PLS-DA to discriminate the transgenic (TCTP and mi166 and wild type (Zhonghua 11 rice. Furthermore, rice lines transformed with protein gene (OsTCTP and regulation gene (Osmi166 were also discriminated by the NIRS method. The performances of PLS-DA in spectral ranges of 4 000–8 000 cm-1 and 4 000–10 000 cm-1 were compared to obtain the optimal spectral range. As a result, the transgenic and wild type rice were distinguished from each other in the range of 4 000–10 000 cm-1, and the correct classification rate was 100.0% in the validation test. The transgenic rice TCTP and mi166 were also distinguished from each other in the range of 4 000–10 000 cm-1, and the correct classification rate was also 100.0%. In conclusion, NIRS combined with PLS-DA can be used for the discrimination of transgenic rice.

  13. Deformation analysis with Total Least Squares

    Directory of Open Access Journals (Sweden)

    M. Acar

    2006-01-01

    Full Text Available Deformation analysis is one of the main research fields in geodesy. Deformation analysis process comprises measurement and analysis phases. Measurements can be collected using several techniques. The output of the evaluation of the measurements is mainly point positions. In the deformation analysis phase, the coordinate changes in the point positions are investigated. Several models or approaches can be employed for the analysis. One approach is based on a Helmert or similarity coordinate transformation where the displacements and the respective covariance matrix are transformed into a unique datum. Traditionally a Least Squares (LS technique is used for the transformation procedure. Another approach that could be introduced as an alternative methodology is the Total Least Squares (TLS that is considerably a new approach in geodetic applications. In this study, in order to determine point displacements, 3-D coordinate transformations based on the Helmert transformation model were carried out individually by the Least Squares (LS and the Total Least Squares (TLS, respectively. The data used in this study was collected by GPS technique in a landslide area located nearby Istanbul. The results obtained from these two approaches have been compared.

  14. Ordinary least square regression, orthogonal regression, geometric mean regression and their applications in aerosol science

    International Nuclear Information System (INIS)

    Leng Ling; Zhang Tianyi; Kleinman, Lawrence; Zhu Wei

    2007-01-01

    Regression analysis, especially the ordinary least squares method which assumes that errors are confined to the dependent variable, has seen a fair share of its applications in aerosol science. The ordinary least squares approach, however, could be problematic due to the fact that atmospheric data often does not lend itself to calling one variable independent and the other dependent. Errors often exist for both measurements. In this work, we examine two regression approaches available to accommodate this situation. They are orthogonal regression and geometric mean regression. Comparisons are made theoretically as well as numerically through an aerosol study examining whether the ratio of organic aerosol to CO would change with age

  15. Brightness-normalized Partial Least Squares Regression for hyperspectral data

    International Nuclear Information System (INIS)

    Feilhauer, Hannes; Asner, Gregory P.; Martin, Roberta E.; Schmidtlein, Sebastian

    2010-01-01

    Developed in the field of chemometrics, Partial Least Squares Regression (PLSR) has become an established technique in vegetation remote sensing. PLSR was primarily designed for laboratory analysis of prepared material samples. Under field conditions in vegetation remote sensing, the performance of the technique may be negatively affected by differences in brightness due to amount and orientation of plant tissues in canopies or the observing conditions. To minimize these effects, we introduced brightness normalization to the PLSR approach and tested whether this modification improves the performance under changing canopy and observing conditions. This test was carried out using high-fidelity spectral data (400-2510 nm) to model observed leaf chemistry. The spectral data was combined with a canopy radiative transfer model to simulate effects of varying canopy structure and viewing geometry. Brightness normalization enhanced the performance of PLSR by dampening the effects of canopy shade, thus providing a significant improvement in predictions of leaf chemistry (up to 3.6% additional explained variance in validation) compared to conventional PLSR. Little improvement was made on effects due to variable leaf area index, while minor improvement (mostly not significant) was observed for effects of variable viewing geometry. In general, brightness normalization increased the stability of model fits and regression coefficients for all canopy scenarios. Brightness-normalized PLSR is thus a promising approach for application on airborne and space-based imaging spectrometer data.

  16. Estimating Frequency by Interpolation Using Least Squares Support Vector Regression

    Directory of Open Access Journals (Sweden)

    Changwei Ma

    2015-01-01

    Full Text Available Discrete Fourier transform- (DFT- based maximum likelihood (ML algorithm is an important part of single sinusoid frequency estimation. As signal to noise ratio (SNR increases and is above the threshold value, it will lie very close to Cramer-Rao lower bound (CRLB, which is dependent on the number of DFT points. However, its mean square error (MSE performance is directly proportional to its calculation cost. As a modified version of support vector regression (SVR, least squares SVR (LS-SVR can not only still keep excellent capabilities for generalizing and fitting but also exhibit lower computational complexity. In this paper, therefore, LS-SVR is employed to interpolate on Fourier coefficients of received signals and attain high frequency estimation accuracy. Our results show that the proposed algorithm can make a good compromise between calculation cost and MSE performance under the assumption that the sample size, number of DFT points, and resampling points are already known.

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

    Science.gov (United States)

    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.

  18. Evaluation of the prediction precision capability of partial least squares regression approach for analysis of high alloy steel by laser induced breakdown spectroscopy

    Science.gov (United States)

    Sarkar, Arnab; Karki, Vijay; Aggarwal, Suresh K.; Maurya, Gulab S.; Kumar, Rohit; Rai, Awadhesh K.; Mao, Xianglei; Russo, Richard E.

    2015-06-01

    Laser induced breakdown spectroscopy (LIBS) was applied for elemental characterization of high alloy steel using partial least squares regression (PLSR) with an objective to evaluate the analytical performance of this multivariate approach. The optimization of the number of principle components for minimizing error in PLSR algorithm was investigated. The effect of different pre-treatment procedures on the raw spectral data before PLSR analysis was evaluated based on several statistical (standard error of prediction, percentage relative error of prediction etc.) parameters. The pre-treatment with "NORM" parameter gave the optimum statistical results. The analytical performance of PLSR model improved by increasing the number of laser pulses accumulated per spectrum as well as by truncating the spectrum to appropriate wavelength region. It was found that the statistical benefit of truncating the spectrum can also be accomplished by increasing the number of laser pulses per accumulation without spectral truncation. The constituents (Co and Mo) present in hundreds of ppm were determined with relative precision of 4-9% (2σ), whereas the major constituents Cr and Ni (present at a few percent levels) were determined with a relative precision of ~ 2%(2σ).

  19. [Prediction of total nitrogen and alkali hydrolysable nitrogen content in loess using hyperspectral data based on correlation analysis and partial least squares regression].

    Science.gov (United States)

    Liu, Xiu-ying; Wang, Li; Chang, Qing-rui; Wang, Xiao-xing; Shang, Yan

    2015-07-01

    Wuqi County of Shaanxi Province, where the vegetation recovering measures have been carried out for years, was taken as the study area. A total of 100 loess samples from 24 different profiles were collected. Total nitrogen (TN) and alkali hydrolysable nitrogen (AHN) contents of the soil samples were analyzed, and the soil samples were scanned in the visible/near-infrared (VNIR) region of 350-2500 nm in the laboratory. The calibration models were developed between TN and AHN contents and VNIR values based on correlation analysis (CA) and partial least squares regression (PLS). Independent samples validated the calibration models. The results indicated that the optimum model for predicting TN of loess was established by using first derivative of reflectance. The best model for predicting AHN of loess was established by using normal derivative spectra. The optimum TN model could effectively predict TN in loess from 0 to 40 cm, but the optimum AHN model could only roughly predict AHN at the same depth. This study provided a good method for rapidly predicting TN of loess where vegetation recovering measures have been adopted, but prediction of AHN needs to be further studied.

  20. COMPARISON OF PARTIAL LEAST SQUARES REGRESSION METHOD ALGORITHMS: NIPALS AND PLS-KERNEL AND AN APPLICATION

    Directory of Open Access Journals (Sweden)

    ELİF BULUT

    2013-06-01

    Full Text Available Partial Least Squares Regression (PLSR is a multivariate statistical method that consists of partial least squares and multiple linear regression analysis. Explanatory variables, X, having multicollinearity are reduced to components which explain the great amount of covariance between explanatory and response variable. These components are few in number and they don’t have multicollinearity problem. Then multiple linear regression analysis is applied to those components to model the response variable Y. There are various PLSR algorithms. In this study NIPALS and PLS-Kernel algorithms will be studied and illustrated on a real data set.

  1. Estimasi Model Seemingly Unrelated Regression (SUR dengan Metode Generalized Least Square (GLS

    Directory of Open Access Journals (Sweden)

    Ade Widyaningsih

    2015-04-01

    Full Text Available Regression analysis is a statistical tool that is used to determine the relationship between two or more quantitative variables so that one variable can be predicted from the other variables. A method that can used to obtain a good estimation in the regression analysis is ordinary least squares method. The least squares method is used to estimate the parameters of one or more regression but relationships among the errors in the response of other estimators are not allowed. One way to overcome this problem is Seemingly Unrelated Regression model (SUR in which parameters are estimated using Generalized Least Square (GLS. In this study, the author applies SUR model using GLS method on world gasoline demand data. The author obtains that SUR using GLS is better than OLS because SUR produce smaller errors than the OLS.

  2. Estimasi Model Seemingly Unrelated Regression (SUR dengan Metode Generalized Least Square (GLS

    Directory of Open Access Journals (Sweden)

    Ade Widyaningsih

    2014-06-01

    Full Text Available Regression analysis is a statistical tool that is used to determine the relationship between two or more quantitative variables so that one variable can be predicted from the other variables. A method that can used to obtain a good estimation in the regression analysis is ordinary least squares method. The least squares method is used to estimate the parameters of one or more regression but relationships among the errors in the response of other estimators are not allowed. One way to overcome this problem is Seemingly Unrelated Regression model (SUR in which parameters are estimated using Generalized Least Square (GLS. In this study, the author applies SUR model using GLS method on world gasoline demand data. The author obtains that SUR using GLS is better than OLS because SUR produce smaller errors than the OLS.

  3. Least squares analysis of fission neutron standard fields

    International Nuclear Information System (INIS)

    Griffin, P.J.; Williams, J.G.

    1997-01-01

    A least squares analysis of fission neutron standard fields has been performed using the latest dosimetry cross sections. Discrepant nuclear data are identified and adjusted spectra for 252 Cf spontaneous fission and 235 U thermal fission fields are presented

  4. Outlier detection algorithms for least squares time series regression

    DEFF Research Database (Denmark)

    Johansen, Søren; Nielsen, Bent

    We review recent asymptotic results on some robust methods for multiple regression. The regressors include stationary and non-stationary time series as well as polynomial terms. The methods include the Huber-skip M-estimator, 1-step Huber-skip M-estimators, in particular the Impulse Indicator Sat...

  5. Sensory and instrumental texture assessment of roasted pistachio nut/kernel by partial least square (PLS) regression analysis: effect of roasting conditions.

    Science.gov (United States)

    Mohammadi Moghaddam, Toktam; Razavi, Seyed M A; Taghizadeh, Masoud; Sazgarnia, Ameneh

    2016-01-01

    Roasting is an important step in the processing of pistachio nuts. The effect of hot air roasting temperature (90, 120 and 150 °C), time (20, 35 and 50 min) and air velocity (0.5, 1.5 and 2.5 m/s) on textural and sensory characteristics of pistachio nuts and kernels were investigated. The results showed that increasing the roasting temperature decreased the fracture force (82-25.54 N), instrumental hardness (82.76-37.59 N), apparent modulus of elasticity (47-21.22 N/s), compressive energy (280.73-101.18 N.s) and increased amount of bitterness (1-2.5) and the hardness score (6-8.40) of pistachio kernels. Higher roasting time improved the flavor of samples. The results of the consumer test showed that the roasted pistachio kernels have good acceptability for flavor (score 5.83-8.40), color (score 7.20-8.40) and hardness (score 6-8.40) acceptance. Moreover, Partial Least Square (PLS) analysis of instrumental and sensory data provided important information for the correlation of objective and subjective properties. The univariate analysis showed that over 93.87 % of the variation in sensory hardness and almost 87 % of the variation in sensory acceptability could be explained by instrumental texture properties.

  6. A new approach to age-period-cohort analysis using partial least squares regression: the trend in blood pressure in the Glasgow Alumni cohort.

    Directory of Open Access Journals (Sweden)

    Yu-Kang Tu

    2011-04-01

    Full Text Available Due to a problem of identification, how to estimate the distinct effects of age, time period and cohort has been a controversial issue in the analysis of trends in health outcomes in epidemiology. In this study, we propose a novel approach, partial least squares (PLS analysis, to separate the effects of age, period, and cohort. Our example for illustration is taken from the Glasgow Alumni cohort. A total of 15,322 students (11,755 men and 3,567 women received medical screening at the Glasgow University between 1948 and 1968. The aim is to investigate the secular trends in blood pressure over 1925 and 1950 while taking into account the year of examination and age at examination. We excluded students born before 1925 or aged over 25 years at examination and those with missing values in confounders from the analyses, resulting in 12,546 and 12,516 students for analysis of systolic and diastolic blood pressure, respectively. PLS analysis shows that both systolic and diastolic blood pressure increased with students' age, and students born later had on average lower blood pressure (SBP: -0.17 mmHg/per year [95% confidence intervals: -0.19 to -0.15] for men and -0.25 [-0.28 to -0.22] for women; DBP: -0.14 [-0.15 to -0.13] for men; -0.09 [-0.11 to -0.07] for women. PLS also shows a decreasing trend in blood pressure over the examination period. As identification is not a problem for PLS, it provides a flexible modelling strategy for age-period-cohort analysis. More emphasis is then required to clarify the substantive and conceptual issues surrounding the definitions and interpretations of age, period and cohort effects.

  7. The crux of the method: assumptions in ordinary least squares and logistic regression.

    Science.gov (United States)

    Long, Rebecca G

    2008-10-01

    Logistic regression has increasingly become the tool of choice when analyzing data with a binary dependent variable. While resources relating to the technique are widely available, clear discussions of why logistic regression should be used in place of ordinary least squares regression are difficult to find. The current paper compares and contrasts the assumptions of ordinary least squares with those of logistic regression and explains why logistic regression's looser assumptions make it adept at handling violations of the more important assumptions in ordinary least squares.

  8. Application of principal component regression and partial least squares regression in ultraviolet spectrum water quality detection

    Science.gov (United States)

    Li, Jiangtong; Luo, Yongdao; Dai, Honglin

    2018-01-01

    Water is the source of life and the essential foundation of all life. With the development of industrialization, the phenomenon of water pollution is becoming more and more frequent, which directly affects the survival and development of human. Water quality detection is one of the necessary measures to protect water resources. Ultraviolet (UV) spectral analysis is an important research method in the field of water quality detection, which partial least squares regression (PLSR) analysis method is becoming predominant technology, however, in some special cases, PLSR's analysis produce considerable errors. In order to solve this problem, the traditional principal component regression (PCR) analysis method was improved by using the principle of PLSR in this paper. The experimental results show that for some special experimental data set, improved PCR analysis method performance is better than PLSR. The PCR and PLSR is the focus of this paper. Firstly, the principal component analysis (PCA) is performed by MATLAB to reduce the dimensionality of the spectral data; on the basis of a large number of experiments, the optimized principal component is extracted by using the principle of PLSR, which carries most of the original data information. Secondly, the linear regression analysis of the principal component is carried out with statistic package for social science (SPSS), which the coefficients and relations of principal components can be obtained. Finally, calculating a same water spectral data set by PLSR and improved PCR, analyzing and comparing two results, improved PCR and PLSR is similar for most data, but improved PCR is better than PLSR for data near the detection limit. Both PLSR and improved PCR can be used in Ultraviolet spectral analysis of water, but for data near the detection limit, improved PCR's result better than PLSR.

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

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Qiqi, E-mail: qiqi@mit.edu; Hu, Rui, E-mail: hurui@mit.edu; Blonigan, Patrick, E-mail: blonigan@mit.edu

    2014-06-15

    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.

  10. Direct integral linear least square regression method for kinetic evaluation of hepatobiliary scintigraphy

    International Nuclear Information System (INIS)

    Shuke, Noriyuki

    1991-01-01

    In hepatobiliary scintigraphy, kinetic model analysis, which provides kinetic parameters like hepatic extraction or excretion rate, have been done for quantitative evaluation of liver function. In this analysis, unknown model parameters are usually determined using nonlinear least square regression method (NLS method) where iterative calculation and initial estimate for unknown parameters are required. As a simple alternative to NLS method, direct integral linear least square regression method (DILS method), which can determine model parameters by a simple calculation without initial estimate, is proposed, and tested the applicability to analysis of hepatobiliary scintigraphy. In order to see whether DILS method could determine model parameters as good as NLS method, or to determine appropriate weight for DILS method, simulated theoretical data based on prefixed parameters were fitted to 1 compartment model using both DILS method with various weightings and NLS method. The parameter values obtained were then compared with prefixed values which were used for data generation. The effect of various weights on the error of parameter estimate was examined, and inverse of time was found to be the best weight to make the error minimum. When using this weight, DILS method could give parameter values close to those obtained by NLS method and both parameter values were very close to prefixed values. With appropriate weighting, the DILS method could provide reliable parameter estimate which is relatively insensitive to the data noise. In conclusion, the DILS method could be used as a simple alternative to NLS method, providing reliable parameter estimate. (author)

  11. An improved partial least-squares regression method for Raman spectroscopy

    Science.gov (United States)

    Momenpour Tehran Monfared, Ali; Anis, Hanan

    2017-10-01

    It is known that the performance of partial least-squares (PLS) regression analysis can be improved using the backward variable selection method (BVSPLS). In this paper, we further improve the BVSPLS based on a novel selection mechanism. The proposed method is based on sorting the weighted regression coefficients, and then the importance of each variable of the sorted list is evaluated using root mean square errors of prediction (RMSEP) criterion in each iteration step. Our Improved BVSPLS (IBVSPLS) method has been applied to leukemia and heparin data sets and led to an improvement in limit of detection of Raman biosensing ranged from 10% to 43% compared to PLS. Our IBVSPLS was also compared to the jack-knifing (simpler) and Genetic Algorithm (more complex) methods. Our method was consistently better than the jack-knifing method and showed either a similar or a better performance compared to the genetic algorithm.

  12. Extracting information from two-dimensional electrophoresis gels by partial least squares regression

    DEFF Research Database (Denmark)

    Jessen, Flemming; Lametsch, R.; Bendixen, E.

    2002-01-01

    of all proteins/spots in the gels. In the present study it is demonstrated how information can be extracted by multivariate data analysis. The strategy is based on partial least squares regression followed by variable selection to find proteins that individually or in combination with other proteins vary......Two-dimensional gel electrophoresis (2-DE) produces large amounts of data and extraction of relevant information from these data demands a cautious and time consuming process of spot pattern matching between gels. The classical approach of data analysis is to detect protein markers that appear...... or disappear depending on the experimental conditions. Such biomarkers are found by comparing the relative volumes of individual spots in the individual gels. Multivariate statistical analysis and modelling of 2-DE data for comparison and classification is an alternative approach utilising the combination...

  13. Modeling geochemical datasets for source apportionment: Comparison of least square regression and inversion approaches.

    Digital Repository Service at National Institute of Oceanography (India)

    Tripathy, G.R.; Das, Anirban.

    used methods, the Least Square Regression (LSR) and Inverse Modeling (IM), to determine the contributions of (i) solutes from different sources to global river water, and (ii) various rocks to a glacial till. The purpose of this exercise is to compare...

  14. Sulfur Speciation of Crude Oils by Partial Least Squares Regression Modeling of Their Infrared Spectra

    NARCIS (Netherlands)

    de Peinder, P.; Visser, T.; Wagemans, R.W.P.; Blomberg, J.; Chaabani, H.; Soulimani, F.; Weckhuysen, B.M.

    2013-01-01

    Research has been carried out to determine the feasibility of partial least-squares regression (PLS) modeling of infrared (IR) spectra of crude oils as a tool for fast sulfur speciation. The study is a continuation of a previously developed method to predict long and short residue properties of

  15. Normalization Ridge Regression in Practice I: Comparisons Between Ordinary Least Squares, Ridge Regression and Normalization Ridge Regression.

    Science.gov (United States)

    Bulcock, J. W.

    The problem of model estimation when the data are collinear was examined. Though the ridge regression (RR) outperforms ordinary least squares (OLS) regression in the presence of acute multicollinearity, it is not a problem free technique for reducing the variance of the estimates. It is a stochastic procedure when it should be nonstochastic and it…

  16. Geodesic least squares regression for scaling studies in magnetic confinement fusion

    International Nuclear Information System (INIS)

    Verdoolaege, Geert

    2015-01-01

    In regression analyses for deriving scaling laws that occur in various scientific disciplines, usually standard regression methods have been applied, of which ordinary least squares (OLS) is the most popular. However, concerns have been raised with respect to several assumptions underlying OLS in its application to scaling laws. We here discuss a new regression method that is robust in the presence of significant uncertainty on both the data and the regression model. The method, which we call geodesic least squares regression (GLS), is based on minimization of the Rao geodesic distance on a probabilistic manifold. We demonstrate the superiority of the method using synthetic data and we present an application to the scaling law for the power threshold for the transition to the high confinement regime in magnetic confinement fusion devices

  17. Wind Tunnel Strain-Gage Balance Calibration Data Analysis Using a Weighted Least Squares Approach

    Science.gov (United States)

    Ulbrich, N.; Volden, T.

    2017-01-01

    A new approach is presented that uses a weighted least squares fit to analyze wind tunnel strain-gage balance calibration data. The weighted least squares fit is specifically designed to increase the influence of single-component loadings during the regression analysis. The weighted least squares fit also reduces the impact of calibration load schedule asymmetries on the predicted primary sensitivities of the balance gages. A weighting factor between zero and one is assigned to each calibration data point that depends on a simple count of its intentionally loaded load components or gages. The greater the number of a data point's intentionally loaded load components or gages is, the smaller its weighting factor becomes. The proposed approach is applicable to both the Iterative and Non-Iterative Methods that are used for the analysis of strain-gage balance calibration data in the aerospace testing community. The Iterative Method uses a reasonable estimate of the tare corrected load set as input for the determination of the weighting factors. The Non-Iterative Method, on the other hand, uses gage output differences relative to the natural zeros as input for the determination of the weighting factors. Machine calibration data of a six-component force balance is used to illustrate benefits of the proposed weighted least squares fit. In addition, a detailed derivation of the PRESS residuals associated with a weighted least squares fit is given in the appendices of the paper as this information could not be found in the literature. These PRESS residuals may be needed to evaluate the predictive capabilities of the final regression models that result from a weighted least squares fit of the balance calibration data.

  18. Particle swarm optimization-based least squares support vector regression for critical heat flux prediction

    International Nuclear Information System (INIS)

    Jiang, B.T.; Zhao, F.Y.

    2013-01-01

    Highlights: ► CHF data are collected from the published literature. ► Less training data are used to train the LSSVR model. ► PSO is adopted to optimize the key parameters to improve the model precision. ► The reliability of LSSVR is proved through parametric trends analysis. - Abstract: In view of practical importance of critical heat flux (CHF) for design and safety of nuclear reactors, accurate prediction of CHF is of utmost significance. This paper presents a novel approach using least squares support vector regression (LSSVR) and particle swarm optimization (PSO) to predict CHF. Two available published datasets are used to train and test the proposed algorithm, in which PSO is employed to search for the best parameters involved in LSSVR model. The CHF values obtained by the LSSVR model are compared with the corresponding experimental values and those of a previous method, adaptive neuro fuzzy inference system (ANFIS). This comparison is also carried out in the investigation of parametric trends of CHF. It is found that the proposed method can achieve the desired performance and yields a more satisfactory fit with experimental results than ANFIS. Therefore, LSSVR method is likely to be suitable for other parameters processing such as CHF

  19. BER analysis of regularized least squares for BPSK recovery

    KAUST Repository

    Ben Atitallah, Ismail; Thrampoulidis, Christos; Kammoun, Abla; Al-Naffouri, Tareq Y.; Hassibi, Babak; Alouini, Mohamed-Slim

    2017-01-01

    This paper investigates the problem of recovering an n-dimensional BPSK signal x0 ∈ {−1, 1}n from m-dimensional measurement vector y = Ax+z, where A and z are assumed to be Gaussian with iid entries. We consider two variants of decoders based on the regularized least squares followed by hard-thresholding: the case where the convex relaxation is from {−1, 1}n to ℝn and the box constrained case where the relaxation is to [−1, 1]n. For both cases, we derive an exact expression of the bit error probability when n and m grow simultaneously large at a fixed ratio. For the box constrained case, we show that there exists a critical value of the SNR, above which the optimal regularizer is zero. On the other side, the regularization can further improve the performance of the box relaxation at low to moderate SNR regimes. We also prove that the optimal regularizer in the bit error rate sense for the unboxed case is nothing but the MMSE detector.

  20. BER analysis of regularized least squares for BPSK recovery

    KAUST Repository

    Ben Atitallah, Ismail

    2017-06-20

    This paper investigates the problem of recovering an n-dimensional BPSK signal x0 ∈ {−1, 1}n from m-dimensional measurement vector y = Ax+z, where A and z are assumed to be Gaussian with iid entries. We consider two variants of decoders based on the regularized least squares followed by hard-thresholding: the case where the convex relaxation is from {−1, 1}n to ℝn and the box constrained case where the relaxation is to [−1, 1]n. For both cases, we derive an exact expression of the bit error probability when n and m grow simultaneously large at a fixed ratio. For the box constrained case, we show that there exists a critical value of the SNR, above which the optimal regularizer is zero. On the other side, the regularization can further improve the performance of the box relaxation at low to moderate SNR regimes. We also prove that the optimal regularizer in the bit error rate sense for the unboxed case is nothing but the MMSE detector.

  1. The consistency of ordinary least-squares and generalized least-squares polynomial regression on characterizing the mechanomyographic amplitude versus torque relationship

    International Nuclear Information System (INIS)

    Herda, Trent J; Ryan, Eric D; Costa, Pablo B; DeFreitas, Jason M; Walter, Ashley A; Stout, Jeffrey R; Beck, Travis W; Cramer, Joel T; Housh, Terry J; Weir, Joseph P

    2009-01-01

    The primary purpose of this study was to examine the consistency of ordinary least-squares (OLS) and generalized least-squares (GLS) polynomial regression analyses utilizing linear, quadratic and cubic models on either five or ten data points that characterize the mechanomyographic amplitude (MMG RMS ) versus isometric torque relationship. The secondary purpose was to examine the consistency of OLS and GLS polynomial regression utilizing only linear and quadratic models (excluding cubic responses) on either ten or five data points. Eighteen participants (mean ± SD age = 24 ± 4 yr) completed ten randomly ordered isometric step muscle actions from 5% to 95% of the maximal voluntary contraction (MVC) of the right leg extensors during three separate trials. MMG RMS was recorded from the vastus lateralis during the MVCs and each submaximal muscle action. MMG RMS versus torque relationships were analyzed on a subject-by-subject basis using OLS and GLS polynomial regression. When using ten data points, only 33% and 27% of the subjects were fitted with the same model (utilizing linear, quadratic and cubic models) across all three trials for OLS and GLS, respectively. After eliminating the cubic model, there was an increase to 55% of the subjects being fitted with the same model across all trials for both OLS and GLS regression. Using only five data points (instead of ten data points), 55% of the subjects were fitted with the same model across all trials for OLS and GLS regression. Overall, OLS and GLS polynomial regression models were only able to consistently describe the torque-related patterns of response for MMG RMS in 27–55% of the subjects across three trials. Future studies should examine alternative methods for improving the consistency and reliability of the patterns of response for the MMG RMS versus isometric torque relationship

  2. Extreme Learning Machine and Moving Least Square Regression Based Solar Panel Vision Inspection

    Directory of Open Access Journals (Sweden)

    Heng Liu

    2017-01-01

    Full Text Available In recent years, learning based machine intelligence has aroused a lot of attention across science and engineering. Particularly in the field of automatic industry inspection, the machine learning based vision inspection plays a more and more important role in defect identification and feature extraction. Through learning from image samples, many features of industry objects, such as shapes, positions, and orientations angles, can be obtained and then can be well utilized to determine whether there is defect or not. However, the robustness and the quickness are not easily achieved in such inspection way. In this work, for solar panel vision inspection, we present an extreme learning machine (ELM and moving least square regression based approach to identify solder joint defect and detect the panel position. Firstly, histogram peaks distribution (HPD and fractional calculus are applied for image preprocessing. Then an ELM-based defective solder joints identification is discussed in detail. Finally, moving least square regression (MLSR algorithm is introduced for solar panel position determination. Experimental results and comparisons show that the proposed ELM and MLSR based inspection method is efficient not only in detection accuracy but also in processing speed.

  3. Determination of carbohydrates present in Saccharomyces cerevisiae using mid-infrared spectroscopy and partial least squares regression

    OpenAIRE

    Plata, Maria R.; Koch, Cosima; Wechselberger, Patrick; Herwig, Christoph; Lendl, Bernhard

    2013-01-01

    A fast and simple method to control variations in carbohydrate composition of Saccharomyces cerevisiae, baker's yeast, during fermentation was developed using mid-infrared (mid-IR) spectroscopy. The method allows for precise and accurate determinations with minimal or no sample preparation and reagent consumption based on mid-IR spectra and partial least squares (PLS) regression. The PLS models were developed employing the results from reference analysis of the yeast cells. The reference anal...

  4. Correlation of rocket propulsion fuel properties with chemical composition using comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry followed by partial least squares regression analysis.

    Science.gov (United States)

    Kehimkar, Benjamin; Hoggard, Jamin C; Marney, Luke C; Billingsley, Matthew C; Fraga, Carlos G; Bruno, Thomas J; Synovec, Robert E

    2014-01-31

    There is an increased need to more fully assess and control the composition of kerosene-based rocket propulsion fuels such as RP-1. In particular, it is critical to make better quantitative connections among the following three attributes: fuel performance (thermal stability, sooting propensity, engine specific impulse, etc.), fuel properties (such as flash point, density, kinematic viscosity, net heat of combustion, and hydrogen content), and the chemical composition of a given fuel, i.e., amounts of specific chemical compounds and compound classes present in a fuel as a result of feedstock blending and/or processing. Recent efforts in predicting fuel chemical and physical behavior through modeling put greater emphasis on attaining detailed and accurate fuel properties and fuel composition information. Often, one-dimensional gas chromatography (GC) combined with mass spectrometry (MS) is employed to provide chemical composition information. Building on approaches that used GC-MS, but to glean substantially more chemical information from these complex fuels, we recently studied the use of comprehensive two dimensional (2D) gas chromatography combined with time-of-flight mass spectrometry (GC×GC-TOFMS) using a "reversed column" format: RTX-wax column for the first dimension, and a RTX-1 column for the second dimension. In this report, by applying chemometric data analysis, specifically partial least-squares (PLS) regression analysis, we are able to readily model (and correlate) the chemical compositional information provided by use of GC×GC-TOFMS to RP-1 fuel property information such as density, kinematic viscosity, net heat of combustion, and so on. Furthermore, we readily identified compounds that contribute significantly to measured differences in fuel properties based on results from the PLS models. We anticipate this new chemical analysis strategy will have broad implications for the development of high fidelity composition-property models, leading to an

  5. Wavelength detection in FBG sensor networks using least squares support vector regression

    Science.gov (United States)

    Chen, Jing; Jiang, Hao; Liu, Tundong; Fu, Xiaoli

    2014-04-01

    A wavelength detection method for a wavelength division multiplexing (WDM) fiber Bragg grating (FBG) sensor network is proposed based on least squares support vector regression (LS-SVR). As a kind of promising machine learning technique, LS-SVR is employed to approximate the inverse function of the reflection spectrum. The LS-SVR detection model is established from the training samples, and then the Bragg wavelength of each FBG can be directly identified by inputting the measured spectrum into the well-trained model. We also discuss the impact of the sample size and the preprocess of the input spectrum on the performance of the training effectiveness. The results demonstrate that our approach is effective in improving the accuracy for sensor networks with a large number of FBGs.

  6. Prediction of beef marblingusing Hyperspectral Imaging (HSI and Partial Least Squares Regression (PLSR

    Directory of Open Access Journals (Sweden)

    Victor Aredo

    2017-01-01

    Full Text Available The aim of this study was to build a model to predict the beef marbling using HSI and Partial Least Squares Regression (PLSR. Totally 58 samples of longissmus dorsi muscle were scanned by a HSI system (400 - 1000 nm in reflectance mode, using 44 samples to build t he PLSR model and 14 samples to model validation. The Japanese Beef Marbling Standard (BMS was used as reference by 15 middle - trained judges for the samples evaluation. The scores were assigned as continuous values and varied from 1.2 to 5.3 BMS. The PLSR model showed a high correlation coefficient in the prediction (r = 0.95, a low Standard Error of Calibration (SEC of 0.2 BMS score, and a low Standard Error of Prediction (SEP of 0.3 BMS score.

  7. Ordinary Least Squares and Quantile Regression: An Inquiry-Based Learning Approach to a Comparison of Regression Methods

    Science.gov (United States)

    Helmreich, James E.; Krog, K. Peter

    2018-01-01

    We present a short, inquiry-based learning course on concepts and methods underlying ordinary least squares (OLS), least absolute deviation (LAD), and quantile regression (QR). Students investigate squared, absolute, and weighted absolute distance functions (metrics) as location measures. Using differential calculus and properties of convex…

  8. Kinetic microplate bioassays for relative potency of antibiotics improved by partial Least Square (PLS) regression.

    Science.gov (United States)

    Francisco, Fabiane Lacerda; Saviano, Alessandro Morais; Almeida, Túlia de Souza Botelho; Lourenço, Felipe Rebello

    2016-05-01

    Microbiological assays are widely used to estimate the relative potencies of antibiotics in order to guarantee the efficacy, safety, and quality of drug products. Despite of the advantages of turbidimetric bioassays when compared to other methods, it has limitations concerning the linearity and range of the dose-response curve determination. Here, we proposed to use partial least squares (PLS) regression to solve these limitations and to improve the prediction of relative potencies of antibiotics. Kinetic-reading microplate turbidimetric bioassays for apramacyin and vancomycin were performed using Escherichia coli (ATCC 8739) and Bacillus subtilis (ATCC 6633), respectively. Microbial growths were measured as absorbance up to 180 and 300min for apramycin and vancomycin turbidimetric bioassays, respectively. Conventional dose-response curves (absorbances or area under the microbial growth curve vs. log of antibiotic concentration) showed significant regression, however there were significant deviation of linearity. Thus, they could not be used for relative potency estimations. PLS regression allowed us to construct a predictive model for estimating the relative potencies of apramycin and vancomycin without over-fitting and it improved the linear range of turbidimetric bioassay. In addition, PLS regression provided predictions of relative potencies equivalent to those obtained from agar diffusion official methods. Therefore, we conclude that PLS regression may be used to estimate the relative potencies of antibiotics with significant advantages when compared to conventional dose-response curve determination. Copyright © 2016 Elsevier B.V. All rights reserved.

  9. Recursive least squares method of regression coefficients estimation as a special case of Kalman filter

    Science.gov (United States)

    Borodachev, S. M.

    2016-06-01

    The simple derivation of recursive least squares (RLS) method equations is given as special case of Kalman filter estimation of a constant system state under changing observation conditions. A numerical example illustrates application of RLS to multicollinearity problem.

  10. Quantitative structure-retention relationship studies with immobilized artificial membrane chromatography II: partial least squares regression.

    Science.gov (United States)

    Li, Jie; Sun, Jin; He, Zhonggui

    2007-01-26

    We aimed to establish quantitative structure-retention relationship (QSRR) with immobilized artificial membrane (IAM) chromatography using easily understood and obtained physicochemical molecular descriptors and to elucidate which descriptors are critical to affect the interaction process between solutes and immobilized phospholipid membranes. The retention indices (logk(IAM)) of 55 structurally diverse drugs were determined on an immobilized artificial membrane column (IAM.PC.DD2) directly or obtained by extrapolation method for highly hydrophobic compounds. Ten simple physicochemical property descriptors (clogP, rings, rotatory bond, hydro-bond counting, etc.) of these drugs were collected and used to establish QSRR and predict the retention data by partial least squares regression (PLSR). Five descriptors, clogP, rotatory bond (RotB), rings, molecular weight (MW) and total surface area (TSA), were reserved by using the Variable Importance for Projection (VIP) values as criterion to build the final PLSR model. An external test set was employed to verify the QSRR based on the training set with the five variables, and QSRR by PLSR exhibited a satisfying predictive ability with R(p)=0.902 and RMSE(p)=0.400. Comparison of coefficients of centered and scaled variables by PLSR demonstrated that, for the descriptors studied, clogP and TSA have the most significant positive effect but the rotatable bond has significant negative effect on drug IAM chromatographic retention.

  11. Bivariate least squares linear regression: Towards a unified analytic formalism. I. Functional models

    Science.gov (United States)

    Caimmi, R.

    2011-08-01

    Concerning bivariate least squares linear regression, the classical approach pursued for functional models in earlier attempts ( York, 1966, 1969) is reviewed using a new formalism in terms of deviation (matrix) traces which, for unweighted data, reduce to usual quantities leaving aside an unessential (but dimensional) multiplicative factor. Within the framework of classical error models, the dependent variable relates to the independent variable according to the usual additive model. The classes of linear models considered are regression lines in the general case of correlated errors in X and in Y for weighted data, and in the opposite limiting situations of (i) uncorrelated errors in X and in Y, and (ii) completely correlated errors in X and in Y. The special case of (C) generalized orthogonal regression is considered in detail together with well known subcases, namely: (Y) errors in X negligible (ideally null) with respect to errors in Y; (X) errors in Y negligible (ideally null) with respect to errors in X; (O) genuine orthogonal regression; (R) reduced major-axis regression. In the limit of unweighted data, the results determined for functional models are compared with their counterparts related to extreme structural models i.e. the instrumental scatter is negligible (ideally null) with respect to the intrinsic scatter ( Isobe et al., 1990; Feigelson and Babu, 1992). While regression line slope and intercept estimators for functional and structural models necessarily coincide, the contrary holds for related variance estimators even if the residuals obey a Gaussian distribution, with the exception of Y models. An example of astronomical application is considered, concerning the [O/H]-[Fe/H] empirical relations deduced from five samples related to different stars and/or different methods of oxygen abundance determination. For selected samples and assigned methods, different regression models yield consistent results within the errors (∓ σ) for both

  12. Fruit fly optimization based least square support vector regression for blind image restoration

    Science.gov (United States)

    Zhang, Jiao; Wang, Rui; Li, Junshan; Yang, Yawei

    2014-11-01

    The goal of image restoration is to reconstruct the original scene from a degraded observation. It is a critical and challenging task in image processing. Classical restorations require explicit knowledge of the point spread function and a description of the noise as priors. However, it is not practical for many real image processing. The recovery processing needs to be a blind image restoration scenario. Since blind deconvolution is an ill-posed problem, many blind restoration methods need to make additional assumptions to construct restrictions. Due to the differences of PSF and noise energy, blurring images can be quite different. It is difficult to achieve a good balance between proper assumption and high restoration quality in blind deconvolution. Recently, machine learning techniques have been applied to blind image restoration. The least square support vector regression (LSSVR) has been proven to offer strong potential in estimating and forecasting issues. Therefore, this paper proposes a LSSVR-based image restoration method. However, selecting the optimal parameters for support vector machine is essential to the training result. As a novel meta-heuristic algorithm, the fruit fly optimization algorithm (FOA) can be used to handle optimization problems, and has the advantages of fast convergence to the global optimal solution. In the proposed method, the training samples are created from a neighborhood in the degraded image to the central pixel in the original image. The mapping between the degraded image and the original image is learned by training LSSVR. The two parameters of LSSVR are optimized though FOA. The fitness function of FOA is calculated by the restoration error function. With the acquired mapping, the degraded image can be recovered. Experimental results show the proposed method can obtain satisfactory restoration effect. Compared with BP neural network regression, SVR method and Lucy-Richardson algorithm, it speeds up the restoration rate and

  13. Prediction of aged red wine aroma properties from aroma chemical composition. Partial least squares regression models.

    Science.gov (United States)

    Aznar, Margarita; López, Ricardo; Cacho, Juan; Ferreira, Vicente

    2003-04-23

    Partial least squares regression (PLSR) models able to predict some of the wine aroma nuances from its chemical composition have been developed. The aromatic sensory characteristics of 57 Spanish aged red wines were determined by 51 experts from the wine industry. The individual descriptions given by the experts were recorded, and the frequency with which a sensory term was used to define a given wine was taken as a measurement of its intensity. The aromatic chemical composition of the wines was determined by already published gas chromatography (GC)-flame ionization detector and GC-mass spectrometry methods. In the whole, 69 odorants were analyzed. Both matrixes, the sensory and chemical data, were simplified by grouping and rearranging correlated sensory terms or chemical compounds and by the exclusion of secondary aroma terms or of weak aroma chemicals. Finally, models were developed for 18 sensory terms and 27 chemicals or groups of chemicals. Satisfactory models, explaining more than 45% of the original variance, could be found for nine of the most important sensory terms (wood-vanillin-cinnamon, animal-leather-phenolic, toasted-coffee, old wood-reduction, vegetal-pepper, raisin-flowery, sweet-candy-cacao, fruity, and berry fruit). For this set of terms, the correlation coefficients between the measured and predicted Y (determined by cross-validation) ranged from 0.62 to 0.81. Models confirmed the existence of complex multivariate relationships between chemicals and odors. In general, pleasant descriptors were positively correlated to chemicals with pleasant aroma, such as vanillin, beta damascenone, or (E)-beta-methyl-gamma-octalactone, and negatively correlated to compounds showing less favorable odor properties, such as 4-ethyl and vinyl phenols, 3-(methylthio)-1-propanol, or phenylacetaldehyde.

  14. Efectivity of Additive Spline for Partial Least Square Method in Regression Model Estimation

    Directory of Open Access Journals (Sweden)

    Ahmad Bilfarsah

    2005-04-01

    Full Text Available Additive Spline of Partial Least Square method (ASPL as one generalization of Partial Least Square (PLS method. ASPLS method can be acommodation to non linear and multicollinearity case of predictor variables. As a principle, The ASPLS method approach is cahracterized by two idea. The first is to used parametric transformations of predictors by spline function; the second is to make ASPLS components mutually uncorrelated, to preserve properties of the linear PLS components. The performance of ASPLS compared with other PLS method is illustrated with the fisher economic application especially the tuna fish production.

  15. Dual stacked partial least squares for analysis of near-infrared spectra

    Energy Technology Data Exchange (ETDEWEB)

    Bi, Yiming [Institute of Automation, Chinese Academy of Sciences, 100190 Beijing (China); Xie, Qiong, E-mail: yimbi@163.com [Institute of Automation, Chinese Academy of Sciences, 100190 Beijing (China); Peng, Silong; Tang, Liang; Hu, Yong; Tan, Jie [Institute of Automation, Chinese Academy of Sciences, 100190 Beijing (China); Zhao, Yuhui [School of Economics and Business, Northeastern University at Qinhuangdao, 066000 Qinhuangdao City (China); Li, Changwen [Food Research Institute of Tianjin Tasly Group, 300410 Tianjin (China)

    2013-08-20

    Graphical abstract: -- Highlights: •Dual stacking steps are used for multivariate calibration of near-infrared spectra. •A selective weighting strategy is introduced that only a subset of all available sub-models is used for model fusion. •Using two public near-infrared datasets, the proposed method achieved competitive results. •The method can be widely applied in many fields, such as Mid-infrared spectra data and Raman spectra data. -- Abstract: A new ensemble learning algorithm is presented for quantitative analysis of near-infrared spectra. The algorithm contains two steps of stacked regression and Partial Least Squares (PLS), termed Dual Stacked Partial Least Squares (DSPLS) algorithm. First, several sub-models were generated from the whole calibration set. The inner-stack step was implemented on sub-intervals of the spectrum. Then the outer-stack step was used to combine these sub-models. Several combination rules of the outer-stack step were analyzed for the proposed DSPLS algorithm. In addition, a novel selective weighting rule was also involved to select a subset of all available sub-models. Experiments on two public near-infrared datasets demonstrate that the proposed DSPLS with selective weighting rule provided superior prediction performance and outperformed the conventional PLS algorithm. Compared with the single model, the new ensemble model can provide more robust prediction result and can be considered an alternative choice for quantitative analytical applications.

  16. Dual stacked partial least squares for analysis of near-infrared spectra

    International Nuclear Information System (INIS)

    Bi, Yiming; Xie, Qiong; Peng, Silong; Tang, Liang; Hu, Yong; Tan, Jie; Zhao, Yuhui; Li, Changwen

    2013-01-01

    Graphical abstract: -- Highlights: •Dual stacking steps are used for multivariate calibration of near-infrared spectra. •A selective weighting strategy is introduced that only a subset of all available sub-models is used for model fusion. •Using two public near-infrared datasets, the proposed method achieved competitive results. •The method can be widely applied in many fields, such as Mid-infrared spectra data and Raman spectra data. -- Abstract: A new ensemble learning algorithm is presented for quantitative analysis of near-infrared spectra. The algorithm contains two steps of stacked regression and Partial Least Squares (PLS), termed Dual Stacked Partial Least Squares (DSPLS) algorithm. First, several sub-models were generated from the whole calibration set. The inner-stack step was implemented on sub-intervals of the spectrum. Then the outer-stack step was used to combine these sub-models. Several combination rules of the outer-stack step were analyzed for the proposed DSPLS algorithm. In addition, a novel selective weighting rule was also involved to select a subset of all available sub-models. Experiments on two public near-infrared datasets demonstrate that the proposed DSPLS with selective weighting rule provided superior prediction performance and outperformed the conventional PLS algorithm. Compared with the single model, the new ensemble model can provide more robust prediction result and can be considered an alternative choice for quantitative analytical applications

  17. Partial least squares based gene expression analysis in estrogen receptor positive and negative breast tumors.

    Science.gov (United States)

    Ma, W; Zhang, T-F; Lu, P; Lu, S H

    2014-01-01

    Breast cancer is categorized into two broad groups: estrogen receptor positive (ER+) and ER negative (ER-) groups. Previous study proposed that under trastuzumab-based neoadjuvant chemotherapy, tumor initiating cell (TIC) featured ER- tumors response better than ER+ tumors. Exploration of the molecular difference of these two groups may help developing new therapeutic strategies, especially for ER- patients. With gene expression profile from the Gene Expression Omnibus (GEO) database, we performed partial least squares (PLS) based analysis, which is more sensitive than common variance/regression analysis. We acquired 512 differentially expressed genes. Four pathways were found to be enriched with differentially expressed genes, involving immune system, metabolism and genetic information processing process. Network analysis identified five hub genes with degrees higher than 10, including APP, ESR1, SMAD3, HDAC2, and PRKAA1. Our findings provide new understanding for the molecular difference between TIC featured ER- and ER+ breast tumors with the hope offer supports for therapeutic studies.

  18. Multiclass Prediction with Partial Least Square Regression for Gene Expression Data: Applications in Breast Cancer Intrinsic Taxonomy

    Directory of Open Access Journals (Sweden)

    Chi-Cheng Huang

    2013-01-01

    Full Text Available Multiclass prediction remains an obstacle for high-throughput data analysis such as microarray gene expression profiles. Despite recent advancements in machine learning and bioinformatics, most classification tools were limited to the applications of binary responses. Our aim was to apply partial least square (PLS regression for breast cancer intrinsic taxonomy, of which five distinct molecular subtypes were identified. The PAM50 signature genes were used as predictive variables in PLS analysis, and the latent gene component scores were used in binary logistic regression for each molecular subtype. The 139 prototypical arrays for PAM50 development were used as training dataset, and three independent microarray studies with Han Chinese origin were used for independent validation (n=535. The agreement between PAM50 centroid-based single sample prediction (SSP and PLS-regression was excellent (weighted Kappa: 0.988 within the training samples, but deteriorated substantially in independent samples, which could attribute to much more unclassified samples by PLS-regression. If these unclassified samples were removed, the agreement between PAM50 SSP and PLS-regression improved enormously (weighted Kappa: 0.829 as opposed to 0.541 when unclassified samples were analyzed. Our study ascertained the feasibility of PLS-regression in multi-class prediction, and distinct clinical presentations and prognostic discrepancies were observed across breast cancer molecular subtypes.

  19. A Generalized Least Squares Regression Approach for Computing Effect Sizes in Single-Case Research: Application Examples

    Science.gov (United States)

    Maggin, Daniel M.; Swaminathan, Hariharan; Rogers, Helen J.; O'Keeffe, Breda V.; Sugai, George; Horner, Robert H.

    2011-01-01

    A new method for deriving effect sizes from single-case designs is proposed. The strategy is applicable to small-sample time-series data with autoregressive errors. The method uses Generalized Least Squares (GLS) to model the autocorrelation of the data and estimate regression parameters to produce an effect size that represents the magnitude of…

  20. Analysis of a plane stress wave by the moving least squares method

    Directory of Open Access Journals (Sweden)

    Wojciech Dornowski

    2014-08-01

    Full Text Available A meshless method based on the moving least squares approximation is applied to stress wave propagation analysis. Two kinds of node meshes, the randomly generated mesh and the regular mesh are used. The nearest neighbours’ problem is developed from a triangulation that satisfies minimum edges length conditions. It is found that this method of neighbours’ choice significantly improves the solution accuracy. The reflection of stress waves from the free edge is modelled using fictitious nodes (outside the plate. The comparison with the finite difference results also demonstrated the accuracy of the proposed approach.[b]Keywords[/b]: civil engineering, meshless method, moving least squares method, elastic waves

  1. An Inverse Function Least Square Fitting Approach of the Buildup Factor for Radiation Shielding Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Park, Chang Je [Sejong Univ., Seoul (Korea, Republic of); Alkhatee, Sari; Roh, Gyuhong; Lee, Byungchul [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2014-05-15

    Dose absorption and energy absorption buildup factors are widely used in the shielding analysis. The dose rate of the medium is main concern in the dose buildup factor, however energy absorption is an important parameter in the energy buildup factors. ANSI/ANS-6.4.3-1991 standard data is widely used based on interpolation and extrapolation by means of an approximation method. Recently, Yoshida's geometric progression (GP) formulae are also popular and it is already implemented in QAD code. In the QAD code, two buildup factors are notated as DOSE for standard air exposure response and ENG for the response of the energy absorbed in the material itself. In this paper, a new least square fitting method is suggested to obtain a reliable buildup factors proposed since 1991. Total 4 datasets of air exposure buildup factors are used for evaluation including ANSI/ANS-6.4.3-1991, Taylor, Berger, and GP data. The standard deviation of the fitted data are analyzed based on the results. A new reverse least square fitting method is proposed in this study in order to reduce the fitting uncertainties. It adapts an inverse function rather than the original function by the distribution slope of dataset. Some quantitative comparisons are provided for concrete and lead in this paper, too. This study is focused on the least square fitting of existing buildup factors to be utilized in the point-kernel code for radiation shielding analysis. The inverse least square fitting method is suggested to obtain more reliable results of concave shaped dataset such as concrete. In the concrete case, the variance and residue are decreased significantly, too. However, the convex shaped case of lead can be applied to the usual least square fitting method. In the future, more datasets will be tested by using the least square fitting. And the fitted data could be implemented to the existing point-kernel codes.

  2. Application of new least-squares methods for the quantitative infrared analysis of multicomponent samples

    International Nuclear Information System (INIS)

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

    1982-01-01

    Improvements have been made in previous least-squares regression analyses of infrared spectra for the quantitative estimation of concentrations of multicomponent mixtures. Spectral baselines are fitted by least-squares methods, and overlapping spectral features are accounted for in the fitting procedure. Selection of peaks above a threshold value reduces computation time and data storage requirements. Four weighted least-squares methods incorporating different baseline assumptions were investigated using FT-IR spectra of the three pure xylene isomers and their mixtures. By fitting only regions of the spectra that follow Beer's Law, accurate results can be obtained using three of the fitting methods even when baselines are not corrected to zero. Accurate results can also be obtained using one of the fits even in the presence of Beer's Law deviations. This is a consequence of pooling the weighted results for each spectral peak such that the greatest weighting is automatically given to those peaks that adhere to Beer's Law. It has been shown with the xylene spectra that semiquantitative results can be obtained even when all the major components are not known or when expected components are not present. This improvement over previous methods greatly expands the utility of quantitative least-squares analyses

  3. Uncertainty analysis of pollutant build-up modelling based on a Bayesian weighted least squares approach

    International Nuclear Information System (INIS)

    Haddad, Khaled; Egodawatta, Prasanna; Rahman, Ataur; Goonetilleke, Ashantha

    2013-01-01

    Reliable pollutant build-up prediction plays a critical role in the accuracy of urban stormwater quality modelling outcomes. However, water quality data collection is resource demanding compared to streamflow data monitoring, where a greater quantity of data is generally available. Consequently, available water quality datasets span only relatively short time scales unlike water quantity data. Therefore, the ability to take due consideration of the variability associated with pollutant processes and natural phenomena is constrained. This in turn gives rise to uncertainty in the modelling outcomes as research has shown that pollutant loadings on catchment surfaces and rainfall within an area can vary considerably over space and time scales. Therefore, the assessment of model uncertainty is an essential element of informed decision making in urban stormwater management. This paper presents the application of a range of regression approaches such as ordinary least squares regression, weighted least squares regression and Bayesian weighted least squares regression for the estimation of uncertainty associated with pollutant build-up prediction using limited datasets. The study outcomes confirmed that the use of ordinary least squares regression with fixed model inputs and limited observational data may not provide realistic estimates. The stochastic nature of the dependent and independent variables need to be taken into consideration in pollutant build-up prediction. It was found that the use of the Bayesian approach along with the Monte Carlo simulation technique provides a powerful tool, which attempts to make the best use of the available knowledge in prediction and thereby presents a practical solution to counteract the limitations which are otherwise imposed on water quality modelling. - Highlights: ► Water quality data spans short time scales leading to significant model uncertainty. ► Assessment of uncertainty essential for informed decision making in water

  4. Harmonic tidal analysis at a few stations using the least squares method

    Digital Repository Service at National Institute of Oceanography (India)

    Fernandes, A.A.; Das, V.K.; Bahulayan, N.

    Using the least squares method, harmonic analysis has been performed on hourly water level records of 29 days at several stations depicting different types of non-tidal noise. For a tidal record at Mormugao, which was free from storm surges (low...

  5. Error analysis of some Galerkin - least squares methods for the elasticity equations

    International Nuclear Information System (INIS)

    Franca, L.P.; Stenberg, R.

    1989-05-01

    We consider the recent technique of stabilizing mixed finite element methods by augmenting the Galerkin formulation with least squares terms calculated separately on each element. The error analysis is performed in a unified manner yielding improved results for some methods introduced earlier. In addition, a new formulation is introduced and analyzed [pt

  6. Prediction for human intelligence using morphometric characteristics of cortical surface: partial least square analysis.

    Science.gov (United States)

    Yang, J-J; Yoon, U; Yun, H J; Im, K; Choi, Y Y; Lee, K H; Park, H; Hough, M G; Lee, J-M

    2013-08-29

    A number of imaging studies have reported neuroanatomical correlates of human intelligence with various morphological characteristics of the cerebral cortex. However, it is not yet clear whether these morphological properties of the cerebral cortex account for human intelligence. We assumed that the complex structure of the cerebral cortex could be explained effectively considering cortical thickness, surface area, sulcal depth and absolute mean curvature together. In 78 young healthy adults (age range: 17-27, male/female: 39/39), we used the full-scale intelligence quotient (FSIQ) and the cortical measurements calculated in native space from each subject to determine how much combining various cortical measures explained human intelligence. Since each cortical measure is thought to be not independent but highly inter-related, we applied partial least square (PLS) regression, which is one of the most promising multivariate analysis approaches, to overcome multicollinearity among cortical measures. Our results showed that 30% of FSIQ was explained by the first latent variable extracted from PLS regression analysis. Although it is difficult to relate the first derived latent variable with specific anatomy, we found that cortical thickness measures had a substantial impact on the PLS model supporting the most significant factor accounting for FSIQ. Our results presented here strongly suggest that the new predictor combining different morphometric properties of complex cortical structure is well suited for predicting human intelligence. Copyright © 2013 IBRO. Published by Elsevier Ltd. All rights reserved.

  7. Hourly cooling load forecasting using time-indexed ARX models with two-stage weighted least squares regression

    International Nuclear Information System (INIS)

    Guo, Yin; Nazarian, Ehsan; Ko, Jeonghan; Rajurkar, Kamlakar

    2014-01-01

    Highlights: • Developed hourly-indexed ARX models for robust cooling-load forecasting. • Proposed a two-stage weighted least-squares regression approach. • Considered the effect of outliers as well as trend of cooling load and weather patterns. • Included higher order terms and day type patterns in the forecasting models. • Demonstrated better accuracy compared with some ARX and ANN models. - Abstract: This paper presents a robust hourly cooling-load forecasting method based on time-indexed autoregressive with exogenous inputs (ARX) models, in which the coefficients are estimated through a two-stage weighted least squares regression. The prediction method includes a combination of two separate time-indexed ARX models to improve prediction accuracy of the cooling load over different forecasting periods. The two-stage weighted least-squares regression approach in this study is robust to outliers and suitable for fast and adaptive coefficient estimation. The proposed method is tested on a large-scale central cooling system in an academic institution. The numerical case studies show the proposed prediction method performs better than some ANN and ARX forecasting models for the given test data set

  8. Least square regression based integrated multi-parameteric demand modeling for short term load forecasting

    International Nuclear Information System (INIS)

    Halepoto, I.A.; Uqaili, M.A.

    2014-01-01

    Nowadays, due to power crisis, electricity demand forecasting is deemed an important area for socioeconomic development and proper anticipation of the load forecasting is considered essential step towards efficient power system operation, scheduling and planning. In this paper, we present STLF (Short Term Load Forecasting) using multiple regression techniques (i.e. linear, multiple linear, quadratic and exponential) by considering hour by hour load model based on specific targeted day approach with temperature variant parameter. The proposed work forecasts the future load demand correlation with linear and non-linear parameters (i.e. considering temperature in our case) through different regression approaches. The overall load forecasting error is 2.98% which is very much acceptable. From proposed regression techniques, Quadratic Regression technique performs better compared to than other techniques because it can optimally fit broad range of functions and data sets. The work proposed in this paper, will pave a path to effectively forecast the specific day load with multiple variance factors in a way that optimal accuracy can be maintained. (author)

  9. Massively-parallel best subset selection for ordinary least-squares regression

    DEFF Research Database (Denmark)

    Gieseke, Fabian; Polsterer, Kai Lars; Mahabal, Ashish

    2017-01-01

    Selecting an optimal subset of k out of d features for linear regression models given n training instances is often considered intractable for feature spaces with hundreds or thousands of dimensions. We propose an efficient massively-parallel implementation for selecting such optimal feature...

  10. Power system state estimation using an iteratively reweighted least squares method for sequential L{sub 1}-regression

    Energy Technology Data Exchange (ETDEWEB)

    Jabr, R.A. [Electrical, Computer and Communication Engineering Department, Notre Dame University, P.O. Box 72, Zouk Mikhael, Zouk Mosbeh (Lebanon)

    2006-02-15

    This paper presents an implementation of the least absolute value (LAV) power system state estimator based on obtaining a sequence of solutions to the L{sub 1}-regression problem using an iteratively reweighted least squares (IRLS{sub L1}) method. The proposed implementation avoids reformulating the regression problem into standard linear programming (LP) form and consequently does not require the use of common methods of LP, such as those based on the simplex method or interior-point methods. It is shown that the IRLS{sub L1} method is equivalent to solving a sequence of linear weighted least squares (LS) problems. Thus, its implementation presents little additional effort since the sparse LS solver is common to existing LS state estimators. Studies on the termination criteria of the IRLS{sub L1} method have been carried out to determine a procedure for which the proposed estimator is more computationally efficient than a previously proposed non-linear iteratively reweighted least squares (IRLS) estimator. Indeed, it is revealed that the proposed method is a generalization of the previously reported IRLS estimator, but is based on more rigorous theory. (author)

  11. Least squares shadowing sensitivity analysis of a modified Kuramoto–Sivashinsky equation

    International Nuclear Information System (INIS)

    Blonigan, Patrick J.; Wang, Qiqi

    2014-01-01

    Highlights: •Modifying the Kuramoto–Sivashinsky equation and changing its boundary conditions make it an ergodic dynamical system. •The modified Kuramoto–Sivashinsky equation exhibits distinct dynamics for three different ranges of system parameters. •Least squares shadowing sensitivity analysis computes accurate gradients for a wide range of system parameters. - Abstract: Computational methods for sensitivity analysis are invaluable tools for scientists and engineers investigating a wide range of physical phenomena. However, many of these methods fail when applied to chaotic systems, such as the Kuramoto–Sivashinsky (K–S) equation, which models a number of different chaotic systems found in nature. The following paper discusses the application of a new sensitivity analysis method developed by the authors to a modified K–S equation. We find that least squares shadowing sensitivity analysis computes accurate gradients for solutions corresponding to a wide range of system parameters

  12. Rapid Detection of Pesticide Residues in Chinese Herbal Medicines by Fourier Transform Infrared Spectroscopy Coupled with Partial Least Squares Regression

    Directory of Open Access Journals (Sweden)

    Tianming Yang

    2016-01-01

    Full Text Available This paper reports a simple, rapid, and effective method for simultaneous detection of cartap (Ca, thiocyclam (Th, and tebufenozide (Te in Chinese herbal medicines including Radix Angelicae Dahuricae and Liquorices using Fourier transform infrared spectroscopy (FT-IR coupled with partial least squares regression (PLSR. The proposed method can handle the intrinsic interferences of herbal samples; satisfactory average recoveries attained from near-infrared (NIR and mid-infrared (MIR PLSR models were 99.0±10.8 and 100.2±1.0% for Ca, 100.2±6.9 and 99.7±2.5% for Th, and 99.1±6.3 and 99.6±1.0% for Te, respectively. Furthermore, some statistical parameters and figures of merit are fully investigated to evaluate the performance of the two models. It was found that both models could give accurate results and only the performance of MIR-PLSR was slightly better than that of NIR-PLSR in the cases suffering from herbal matrix interferences. In conclusion, FT-IR spectroscopy in combination with PLSR has been demonstrated for its application in rapid screening and quantitative analysis of multipesticide residues in Chinese herbal medicines without physical or chemical separation pretreatment step and any spectral processing, which also implies other potential applications such as food and drug safety, herbal plants quality, and environmental evaluation, due to its advantages of nontoxic and nondestructive analysis.

  13. Radioisotopic neutron transmission spectrometry: Quantitative analysis by using partial least-squares method

    International Nuclear Information System (INIS)

    Kim, Jong-Yun; Choi, Yong Suk; Park, Yong Joon; Jung, Sung-Hee

    2009-01-01

    Neutron spectrometry, based on the scattering of high energy fast neutrons from a radioisotope and slowing-down by the light hydrogen atoms, is a useful technique for non-destructive, quantitative measurement of hydrogen content because it has a large measuring volume, and is not affected by temperature, pressure, pH value and color. The most common choice for radioisotope neutron source is 252 Cf or 241 Am-Be. In this study, 252 Cf with a neutron flux of 6.3x10 6 n/s has been used as an attractive neutron source because of its high flux neutron and weak radioactivity. Pulse-height neutron spectra have been obtained by using in-house built radioisotopic neutron spectrometric system equipped with 3 He detector and multi-channel analyzer, including a neutron shield. As a preliminary study, polyethylene block (density of ∼0.947 g/cc and area of 40 cmx25 cm) was used for the determination of hydrogen content by using multivariate calibration models, depending on the thickness of the block. Compared with the results obtained from a simple linear calibration model, partial least-squares regression (PLSR) method offered a better performance in a quantitative data analysis. It also revealed that the PLSR method in a neutron spectrometric system can be promising in the real-time, online monitoring of the powder process to determine the content of any type of molecules containing hydrogen nuclei.

  14. Partial Least Square Discriminant Analysis Discovered a Dietary Pattern Inversely Associated with Nasopharyngeal Carcinoma Risk.

    Science.gov (United States)

    Lo, Yen-Li; Pan, Wen-Harn; Hsu, Wan-Lun; Chien, Yin-Chu; Chen, Jen-Yang; Hsu, Mow-Ming; Lou, Pei-Jen; Chen, I-How; Hildesheim, Allan; Chen, Chien-Jen

    2016-01-01

    Evidence on the association between dietary component, dietary pattern and nasopharyngeal carcinoma (NPC) is scarce. A major challenge is the high degree of correlation among dietary constituents. We aimed to identify dietary pattern associated with NPC and to illustrate the dose-response relationship between the identified dietary pattern scores and the risk of NPC. Taking advantage of a matched NPC case-control study, data from a total of 319 incident cases and 319 matched controls were analyzed. Dietary pattern was derived employing partial least square discriminant analysis (PLS-DA) performed on energy-adjusted food frequencies derived from a 66-item food-frequency questionnaire. Odds ratios (ORs) and 95% confidence intervals (CIs) were estimated with multiple conditional logistic regression models, linking pattern scores and NPC risk. A high score of the PLS-DA derived pattern was characterized by high intakes of fruits, milk, fresh fish, vegetables, tea, and eggs ordered by loading values. We observed that one unit increase in the scores was associated with a significantly lower risk of NPC (ORadj = 0.73, 95% CI = 0.60-0.88) after controlling for potential confounders. Similar results were observed among Epstein-Barr virus seropositive subjects. An NPC protective diet is indicated with more phytonutrient-rich plant foods (fruits, vegetables), milk, other protein-rich foods (in particular fresh fish and eggs), and tea. This information may be used to design potential dietary regimen for NPC prevention.

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

    International Nuclear Information System (INIS)

    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%

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

    Science.gov (United States)

    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.

  17. Determination of carbohydrates present in Saccharomyces cerevisiae using mid-infrared spectroscopy and partial least squares regression.

    Science.gov (United States)

    Plata, Maria R; Koch, Cosima; Wechselberger, Patrick; Herwig, Christoph; Lendl, Bernhard

    2013-10-01

    A fast and simple method to control variations in carbohydrate composition of Saccharomyces cerevisiae, baker's yeast, during fermentation was developed using mid-infrared (mid-IR) spectroscopy. The method allows for precise and accurate determinations with minimal or no sample preparation and reagent consumption based on mid-IR spectra and partial least squares (PLS) regression. The PLS models were developed employing the results from reference analysis of the yeast cells. The reference analyses quantify the amount of trehalose, glucose, glycogen, and mannan in S. cerevisiae. The selection and optimization of pretreatment steps of samples such as the disruption of the yeast cells and the hydrolysis of mannan and glycogen to obtain monosaccharides were carried out. Trehalose, glucose, and mannose were determined using high-performance liquid chromatography coupled with a refractive index detector and total carbohydrates were measured using the phenol-sulfuric method. Linear concentration range, accuracy, precision, LOD and LOQ were examined to check the reliability of the chromatographic method for each analyte.

  18. Use of correspondence analysis partial least squares on linear and unimodal data

    DEFF Research Database (Denmark)

    Frisvad, Jens Christian; Norsker, Merete

    1996-01-01

    Correspondence analysis partial least squares (CA-PLS) has been compared with PLS conceming classification and prediction of unimodal growth temperature data and an example using infrared (IR) spectroscopy for predicting amounts of chemicals in mixtures. CA-PLS was very effective for ordinating...... that could only be seen in two-dimensional plots, and also less effective predictions. PLS was the best method in the linear case treated, with fewer components and a better prediction than CA-PLS....

  19. Canonical Least-Squares Monte Carlo Valuation of American Options: Convergence and Empirical Pricing Analysis

    Directory of Open Access Journals (Sweden)

    Xisheng Yu

    2014-01-01

    Full Text Available The paper by Liu (2010 introduces a method termed the canonical least-squares Monte Carlo (CLM which combines a martingale-constrained entropy model and a least-squares Monte Carlo algorithm to price American options. In this paper, we first provide the convergence results of CLM and numerically examine the convergence properties. Then, the comparative analysis is empirically conducted using a large sample of the S&P 100 Index (OEX puts and IBM puts. The results on the convergence show that choosing the shifted Legendre polynomials with four regressors is more appropriate considering the pricing accuracy and the computational cost. With this choice, CLM method is empirically demonstrated to be superior to the benchmark methods of binominal tree and finite difference with historical volatilities.

  20. Generalized Partial Least Squares Approach for Nominal Multinomial Logit Regression Models with a Functional Covariate

    Science.gov (United States)

    Albaqshi, Amani Mohammed H.

    2017-01-01

    Functional Data Analysis (FDA) has attracted substantial attention for the last two decades. Within FDA, classifying curves into two or more categories is consistently of interest to scientists, but multi-class prediction within FDA is challenged in that most classification tools have been limited to binary response applications. The functional…

  1. Check-all-that-apply data analysed by Partial Least Squares regression

    DEFF Research Database (Denmark)

    Rinnan, Åsmund; Giacalone, Davide; Frøst, Michael Bom

    2015-01-01

    are analysed by multivariate techniques. CATA data can be analysed both by setting the CATA as the X and the Y. The former is the PLS-Discriminant Analysis (PLS-DA) version, while the latter is the ANOVA-PLS (A-PLS) version. We investigated the difference between these two approaches, concluding...

  2. Multivariate analysis of remote LIBS spectra using partial least squares, principal component analysis, and related techniques

    Energy Technology Data Exchange (ETDEWEB)

    Clegg, Samuel M [Los Alamos National Laboratory; Barefield, James E [Los Alamos National Laboratory; Wiens, Roger C [Los Alamos National Laboratory; Sklute, Elizabeth [MT HOLYOKE COLLEGE; Dyare, Melinda D [MT HOLYOKE COLLEGE

    2008-01-01

    Quantitative analysis with LIBS traditionally employs calibration curves that are complicated by the chemical matrix effects. These chemical matrix effects influence the LIBS plasma and the ratio of elemental composition to elemental emission line intensity. Consequently, LIBS calibration typically requires a priori knowledge of the unknown, in order for a series of calibration standards similar to the unknown to be employed. In this paper, three new Multivariate Analysis (MV A) techniques are employed to analyze the LIBS spectra of 18 disparate igneous and highly-metamorphosed rock samples. Partial Least Squares (PLS) analysis is used to generate a calibration model from which unknown samples can be analyzed. Principal Components Analysis (PCA) and Soft Independent Modeling of Class Analogy (SIMCA) are employed to generate a model and predict the rock type of the samples. These MV A techniques appear to exploit the matrix effects associated with the chemistries of these 18 samples.

  3. Regression model of support vector machines for least squares prediction of crystallinity of cracking catalysts by infrared spectroscopy

    International Nuclear Information System (INIS)

    Comesanna Garcia, Yumirka; Dago Morales, Angel; Talavera Bustamante, Isneri

    2010-01-01

    The recently introduction of the least squares support vector machines method for regression purposes in the field of Chemometrics has provided several advantages to linear and nonlinear multivariate calibration methods. The objective of the paper was to propose the use of the least squares support vector machine as an alternative multivariate calibration method for the prediction of the percentage of crystallinity of fluidized catalytic cracking catalysts, by means of Fourier transform mid-infrared spectroscopy. A linear kernel was used in the calculations of the regression model. The optimization of its gamma parameter was carried out using the leave-one-out cross-validation procedure. The root mean square error of prediction was used to measure the performance of the model. The accuracy of the results obtained with the application of the method is in accordance with the uncertainty of the X-ray powder diffraction reference method. To compare the generalization capability of the developed method, a comparison study was carried out, taking into account the results achieved with the new model and those reached through the application of linear calibration methods. The developed method can be easily implemented in refinery laboratories

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

    DEFF Research Database (Denmark)

    Garcia, Emanuel; Klaas, Ilka Christine; Amigo Rubio, Jose Manuel

    2014-01-01

    Lameness is prevalent in dairy herds. It 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......). 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...

  5. Multivariate fault isolation of batch processes via variable selection in partial least squares discriminant analysis.

    Science.gov (United States)

    Yan, Zhengbing; Kuang, Te-Hui; Yao, Yuan

    2017-09-01

    In recent years, multivariate statistical monitoring of batch processes has become a popular research topic, wherein multivariate fault isolation is an important step aiming at the identification of the faulty variables contributing most to the detected process abnormality. Although contribution plots have been commonly used in statistical fault isolation, such methods suffer from the smearing effect between correlated variables. In particular, in batch process monitoring, the high autocorrelations and cross-correlations that exist in variable trajectories make the smearing effect unavoidable. To address such a problem, a variable selection-based fault isolation method is proposed in this research, which transforms the fault isolation problem into a variable selection problem in partial least squares discriminant analysis and solves it by calculating a sparse partial least squares model. As different from the traditional methods, the proposed method emphasizes the relative importance of each process variable. Such information may help process engineers in conducting root-cause diagnosis. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

  6. A Novel Covert Agent for Stealthy Attacks on Industrial Control Systems Using Least Squares Support Vector Regression

    Directory of Open Access Journals (Sweden)

    Weize Li

    2018-01-01

    Full Text Available Research on stealthiness has become an important topic in the field of data integrity (DI attacks. To construct stealthy DI attacks, a common assumption in most related studies is that attackers have prior model knowledge of physical systems. In this paper, such assumption is relaxed and a covert agent is proposed based on the least squares support vector regression (LSSVR. By estimating a plant model from control and sensory data, the LSSVR-based covert agent can closely imitate the behavior of the physical plant. Then, the covert agent is used to construct a covert loop, which can keep the controller’s input and output both stealthy over a finite time window. Experiments have been carried out to show the effectiveness of the proposed method.

  7. Comparison of partial least squares and lasso regression techniques as applied to laser-induced breakdown spectroscopy of geological samples

    International Nuclear Information System (INIS)

    Dyar, M.D.; Carmosino, M.L.; Breves, E.A.; Ozanne, M.V.; Clegg, S.M.; Wiens, R.C.

    2012-01-01

    A remote laser-induced breakdown spectrometer (LIBS) designed to simulate the ChemCam instrument on the Mars Science Laboratory Rover Curiosity was used to probe 100 geologic samples at a 9-m standoff distance. ChemCam consists of an integrated remote LIBS instrument that will probe samples up to 7 m from the mast of the rover and a remote micro-imager (RMI) that will record context images. The elemental compositions of 100 igneous and highly-metamorphosed rocks are determined with LIBS using three variations of multivariate analysis, with a goal of improving the analytical accuracy. Two forms of partial least squares (PLS) regression are employed with finely-tuned parameters: PLS-1 regresses a single response variable (elemental concentration) against the observation variables (spectra, or intensity at each of 6144 spectrometer channels), while PLS-2 simultaneously regresses multiple response variables (concentrations of the ten major elements in rocks) against the observation predictor variables, taking advantage of natural correlations between elements. Those results are contrasted with those from the multivariate regression technique of the least absolute shrinkage and selection operator (lasso), which is a penalized shrunken regression method that selects the specific channels for each element that explain the most variance in the concentration of that element. To make this comparison, we use results of cross-validation and of held-out testing, and employ unscaled and uncentered spectral intensity data because all of the input variables are already in the same units. Results demonstrate that the lasso, PLS-1, and PLS-2 all yield comparable results in terms of accuracy for this dataset. However, the interpretability of these methods differs greatly in terms of fundamental understanding of LIBS emissions. PLS techniques generate principal components, linear combinations of intensities at any number of spectrometer channels, which explain as much variance in the

  8. Comparison of partial least squares and lasso regression techniques as applied to laser-induced breakdown spectroscopy of geological samples

    Energy Technology Data Exchange (ETDEWEB)

    Dyar, M.D., E-mail: mdyar@mtholyoke.edu [Dept. of Astronomy, Mount Holyoke College, 50 College St., South Hadley, MA 01075 (United States); Carmosino, M.L.; Breves, E.A.; Ozanne, M.V. [Dept. of Astronomy, Mount Holyoke College, 50 College St., South Hadley, MA 01075 (United States); Clegg, S.M.; Wiens, R.C. [Los Alamos National Laboratory, P.O. Box 1663, MS J565, Los Alamos, NM 87545 (United States)

    2012-04-15

    A remote laser-induced breakdown spectrometer (LIBS) designed to simulate the ChemCam instrument on the Mars Science Laboratory Rover Curiosity was used to probe 100 geologic samples at a 9-m standoff distance. ChemCam consists of an integrated remote LIBS instrument that will probe samples up to 7 m from the mast of the rover and a remote micro-imager (RMI) that will record context images. The elemental compositions of 100 igneous and highly-metamorphosed rocks are determined with LIBS using three variations of multivariate analysis, with a goal of improving the analytical accuracy. Two forms of partial least squares (PLS) regression are employed with finely-tuned parameters: PLS-1 regresses a single response variable (elemental concentration) against the observation variables (spectra, or intensity at each of 6144 spectrometer channels), while PLS-2 simultaneously regresses multiple response variables (concentrations of the ten major elements in rocks) against the observation predictor variables, taking advantage of natural correlations between elements. Those results are contrasted with those from the multivariate regression technique of the least absolute shrinkage and selection operator (lasso), which is a penalized shrunken regression method that selects the specific channels for each element that explain the most variance in the concentration of that element. To make this comparison, we use results of cross-validation and of held-out testing, and employ unscaled and uncentered spectral intensity data because all of the input variables are already in the same units. Results demonstrate that the lasso, PLS-1, and PLS-2 all yield comparable results in terms of accuracy for this dataset. However, the interpretability of these methods differs greatly in terms of fundamental understanding of LIBS emissions. PLS techniques generate principal components, linear combinations of intensities at any number of spectrometer channels, which explain as much variance in the

  9. Least Squares Shadowing Sensitivity Analysis of Chaotic Flow Around a Two-Dimensional Airfoil

    Science.gov (United States)

    Blonigan, Patrick J.; Wang, Qiqi; Nielsen, Eric J.; Diskin, Boris

    2016-01-01

    Gradient-based sensitivity analysis has proven to be an enabling technology for many applications, including design of aerospace vehicles. However, conventional sensitivity analysis methods break down when applied to long-time averages of chaotic systems. This breakdown is a serious limitation because many aerospace applications involve physical phenomena that exhibit chaotic dynamics, most notably high-resolution large-eddy and direct numerical simulations of turbulent aerodynamic flows. A recently proposed methodology, Least Squares Shadowing (LSS), avoids this breakdown and advances the state of the art in sensitivity analysis for chaotic flows. The first application of LSS to a chaotic flow simulated with a large-scale computational fluid dynamics solver is presented. The LSS sensitivity computed for this chaotic flow is verified and shown to be accurate, but the computational cost of the current LSS implementation is high.

  10. Analysis of Shift and Deformation of Planar Surfaces Using the Least Squares Plane

    Directory of Open Access Journals (Sweden)

    Hrvoje Matijević

    2006-12-01

    Full Text Available Modern methods of measurement developed on the basis of advanced reflectorless distance measurement have paved the way for easier detection and analysis of shift and deformation. A large quantity of collected data points will often require a mathematical model of the surface that fits best into these. Although this can be a complex task, in the case of planar surfaces it is easily done, enabling further processing and analysis of measurement results. The paper describes the fitting of a plane to a set of collected points using the least squares distance, with previously excluded outliers via the RANSAC algorithm. Based on that, a method for analysis of the deformation and shift of planar surfaces is also described.

  11. The Use of Alternative Regression Methods in Social Sciences and the Comparison of Least Squares and M Estimation Methods in Terms of the Determination of Coefficient

    Science.gov (United States)

    Coskuntuncel, Orkun

    2013-01-01

    The purpose of this study is two-fold; the first aim being to show the effect of outliers on the widely used least squares regression estimator in social sciences. The second aim is to compare the classical method of least squares with the robust M-estimator using the "determination of coefficient" (R[superscript 2]). For this purpose,…

  12. A Trajectory Regression Clustering Technique Combining a Novel Fuzzy C-Means Clustering Algorithm with the Least Squares Method

    Directory of Open Access Journals (Sweden)

    Xiangbing Zhou

    2018-04-01

    Full Text Available Rapidly growing GPS (Global Positioning System trajectories hide much valuable information, such as city road planning, urban travel demand, and population migration. In order to mine the hidden information and to capture better clustering results, a trajectory regression clustering method (an unsupervised trajectory clustering method is proposed to reduce local information loss of the trajectory and to avoid getting stuck in the local optimum. Using this method, we first define our new concept of trajectory clustering and construct a novel partitioning (angle-based partitioning method of line segments; second, the Lagrange-based method and Hausdorff-based K-means++ are integrated in fuzzy C-means (FCM clustering, which are used to maintain the stability and the robustness of the clustering process; finally, least squares regression model is employed to achieve regression clustering of the trajectory. In our experiment, the performance and effectiveness of our method is validated against real-world taxi GPS data. When comparing our clustering algorithm with the partition-based clustering algorithms (K-means, K-median, and FCM, our experimental results demonstrate that the presented method is more effective and generates a more reasonable trajectory.

  13. Least Square Support Vector Machine Classifier vs a Logistic Regression Classifier on the Recognition of Numeric Digits

    Directory of Open Access Journals (Sweden)

    Danilo A. López-Sarmiento

    2013-11-01

    Full Text Available In this paper is compared the performance of a multi-class least squares support vector machine (LSSVM mc versus a multi-class logistic regression classifier to problem of recognizing the numeric digits (0-9 handwritten. To develop the comparison was used a data set consisting of 5000 images of handwritten numeric digits (500 images for each number from 0-9, each image of 20 x 20 pixels. The inputs to each of the systems were vectors of 400 dimensions corresponding to each image (not done feature extraction. Both classifiers used OneVsAll strategy to enable multi-classification and a random cross-validation function for the process of minimizing the cost function. The metrics of comparison were precision and training time under the same computational conditions. Both techniques evaluated showed a precision above 95 %, with LS-SVM slightly more accurate. However the computational cost if we found a marked difference: LS-SVM training requires time 16.42 % less than that required by the logistic regression model based on the same low computational conditions.

  14. Simplified Least Squares Shadowing sensitivity analysis for chaotic ODEs and PDEs

    Energy Technology Data Exchange (ETDEWEB)

    Chater, Mario, E-mail: chaterm@mit.edu; Ni, Angxiu, E-mail: niangxiu@mit.edu; Wang, Qiqi, E-mail: qiqi@mit.edu

    2017-01-15

    This paper develops a variant of the Least Squares Shadowing (LSS) method, which has successfully computed the derivative for several chaotic ODEs and PDEs. The development in this paper aims to simplify Least Squares Shadowing method by improving how time dilation is treated. Instead of adding an explicit time dilation term as in the original method, the new variant uses windowing, which can be more efficient and simpler to implement, especially for PDEs.

  15. PENGGUNAAN PARTIAL LEAST SQUARE REGRESSION (PLSR UNTUK MENGATASI MULTIKOLINEARITAS DALAM ESTIMASI KLOROFIL DAUN TANAMAN PADI DENGAN CITRA HIPERSPEKTRAL

    Directory of Open Access Journals (Sweden)

    Abdi Sukmono

    2015-02-01

    Full Text Available Klorofil merupakan pigmen yang paling penting dalam proses fotosintesis. Tanaman sehat yang mampu tumbuh maksimum umumnya  memiliki jumlah klorofil yang lebih besar daripada tanaman yang tidak sehat. Dalam Estimasi kandungan klorofil tanaman padi dengan airborne hiperspektral dibutuhkan model khusus untuk mendaaptkan akurasi yang baik. Citra Hhiperspektral mempunyai ratusan band dan julat yang sempit pada setiap bandnya, sehingga mempunyai kemampuan yang cukup baik untuk estimasi klorofil. Akan tetapi karena julat yang cukup sempit ini menyebabkan adanya efek multikolinearitas. Objek dari penelitian ini mengembangkan reflektan in situ menjadi model  estimasi kandungan klorofil tanaman padi untuk citra airborne hiperspektral dengan menggunakan metode partial least square regression untuk menghilangkan efek multikolinearitas.  Dalam penelitian ini dengan menggunakan teknik hubungan reflektan dan klorofil dipilih band-band yang berhungan dan efektif untuk estimasi klorofil. Dari hasil seleksi tersebut terpilih 44 band yang efektif untuk estimasi kandungan klorofil daun tanaman padi. Hasil dari penelitian ini menunjukkan mertode PLSR dapat menghasilkan model yang cukup baik untuk estimasi kandungan klorofil tanaman padi dengan nilai Koefisien determinasi (R2 mencapai 0.75 pada PC no 11 dan mempunyai RMSE sebesar 1.44 SPAD unit. Validasi menggunakan data citra airborne hiperspektral menghasilkan RMSE sebesar 1.07 SPAD Unit.

  16. Development of nondestructive detection method for adulterated powder products using Raman spectroscopy and partial least squares regression

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sang Dae; Lohumi, Santosh; Cho, Byoung Kwan [Dept. of Biosystems Machinery Engineering, Chungnam National University, Daejeon (Korea, Republic of); Kim, Moon Sung [United States Department of Agriculture Agricultural Research Service, Washington (United States); Lee, Soo Hee [Life and Technology Co.,Ltd., Hwasung (Korea, Republic of)

    2014-08-15

    This study was conducted to develop a non-destructive detection method for adulterated powder products using Raman spectroscopy and partial least squares regression(PLSR). Garlic and ginger powder, which are used as natural seasoning and in health supplement foods, were selected for this experiment. Samples were adulterated with corn starch in concentrations of 5-35%. PLSR models for adulterated garlic and ginger powders were developed and their performances evaluated using cross validation. The R{sup 2}{sub c} and SEC of an optimal PLSR model were 0.99 and 2.16 for the garlic powder samples, and 0.99 and 0.84 for the ginger samples, respectively. The variable importance in projection (VIP) score is a useful and simple tool for the evaluation of the importance of each variable in a PLSR model. After the VIP scores were taken pre-selection, the Raman spectrum data was reduced by one third. New PLSR models, based on a reduced number of wavelengths selected by the VIP scores technique, gave good predictions for the adulterated garlic and ginger powder samples.

  17. Efficient design of gain-flattened multi-pump Raman fiber amplifiers using least squares support vector regression

    Science.gov (United States)

    Chen, Jing; Qiu, Xiaojie; Yin, Cunyi; Jiang, Hao

    2018-02-01

    An efficient method to design the broadband gain-flattened Raman fiber amplifier with multiple pumps is proposed based on least squares support vector regression (LS-SVR). A multi-input multi-output LS-SVR model is introduced to replace the complicated solving process of the nonlinear coupled Raman amplification equation. The proposed approach contains two stages: offline training stage and online optimization stage. During the offline stage, the LS-SVR model is trained. Owing to the good generalization capability of LS-SVR, the net gain spectrum can be directly and accurately obtained when inputting any combination of the pump wavelength and power to the well-trained model. During the online stage, we incorporate the LS-SVR model into the particle swarm optimization algorithm to find the optimal pump configuration. The design results demonstrate that the proposed method greatly shortens the computation time and enhances the efficiency of the pump parameter optimization for Raman fiber amplifier design.

  18. Modelling daily dissolved oxygen concentration using least square support vector machine, multivariate adaptive regression splines and M5 model tree

    Science.gov (United States)

    Heddam, Salim; Kisi, Ozgur

    2018-04-01

    In the present study, three types of artificial intelligence techniques, least square support vector machine (LSSVM), multivariate adaptive regression splines (MARS) and M5 model tree (M5T) are applied for modeling daily dissolved oxygen (DO) concentration using several water quality variables as inputs. The DO concentration and water quality variables data from three stations operated by the United States Geological Survey (USGS) were used for developing the three models. The water quality data selected consisted of daily measured of water temperature (TE, °C), pH (std. unit), specific conductance (SC, μS/cm) and discharge (DI cfs), are used as inputs to the LSSVM, MARS and M5T models. The three models were applied for each station separately and compared to each other. According to the results obtained, it was found that: (i) the DO concentration could be successfully estimated using the three models and (ii) the best model among all others differs from one station to another.

  19. Development of nondestructive detection method for adulterated powder products using Raman spectroscopy and partial least squares regression

    International Nuclear Information System (INIS)

    Lee, Sang Dae; Lohumi, Santosh; Cho, Byoung Kwan; Kim, Moon Sung; Lee, Soo Hee

    2014-01-01

    This study was conducted to develop a non-destructive detection method for adulterated powder products using Raman spectroscopy and partial least squares regression(PLSR). Garlic and ginger powder, which are used as natural seasoning and in health supplement foods, were selected for this experiment. Samples were adulterated with corn starch in concentrations of 5-35%. PLSR models for adulterated garlic and ginger powders were developed and their performances evaluated using cross validation. The R 2 c and SEC of an optimal PLSR model were 0.99 and 2.16 for the garlic powder samples, and 0.99 and 0.84 for the ginger samples, respectively. The variable importance in projection (VIP) score is a useful and simple tool for the evaluation of the importance of each variable in a PLSR model. After the VIP scores were taken pre-selection, the Raman spectrum data was reduced by one third. New PLSR models, based on a reduced number of wavelengths selected by the VIP scores technique, gave good predictions for the adulterated garlic and ginger powder samples.

  20. Linear least-squares method for global luminescent oil film skin friction field analysis

    Science.gov (United States)

    Lee, Taekjin; Nonomura, Taku; Asai, Keisuke; Liu, Tianshu

    2018-06-01

    A data analysis method based on the linear least-squares (LLS) method was developed for the extraction of high-resolution skin friction fields from global luminescent oil film (GLOF) visualization images of a surface in an aerodynamic flow. In this method, the oil film thickness distribution and its spatiotemporal development are measured by detecting the luminescence intensity of the thin oil film. From the resulting set of GLOF images, the thin oil film equation is solved to obtain an ensemble-averaged (steady) skin friction field as an inverse problem. In this paper, the formulation of a discrete linear system of equations for the LLS method is described, and an error analysis is given to identify the main error sources and the relevant parameters. Simulations were conducted to evaluate the accuracy of the LLS method and the effects of the image patterns, image noise, and sample numbers on the results in comparison with the previous snapshot-solution-averaging (SSA) method. An experimental case is shown to enable the comparison of the results obtained using conventional oil flow visualization and those obtained using both the LLS and SSA methods. The overall results show that the LLS method is more reliable than the SSA method and the LLS method can yield a more detailed skin friction topology in an objective way.

  1. Determination of Ethanol in Blood Samples Using Partial Least Square Regression Applied to Surface Enhanced Raman Spectroscopy.

    Science.gov (United States)

    Açikgöz, Güneş; Hamamci, Berna; Yildiz, Abdulkadir

    2018-04-01

    Alcohol consumption triggers toxic effect to organs and tissues in the human body. The risks are essentially thought to be related to ethanol content in alcoholic beverages. The identification of ethanol in blood samples requires rapid, minimal sample handling, and non-destructive analysis, such as Raman Spectroscopy. This study aims to apply Raman Spectroscopy for identification of ethanol in blood samples. Silver nanoparticles were synthesized to obtain Surface Enhanced Raman Spectroscopy (SERS) spectra of blood samples. The SERS spectra were used for Partial Least Square (PLS) for determining ethanol quantitatively. To apply PLS method, 920~820 cm -1 band interval was chosen and the spectral changes of the observed concentrations statistically associated with each other. The blood samples were examined according to this model and the quantity of ethanol was determined as that: first a calibration method was established. A strong relationship was observed between known concentration values and the values obtained by PLS method (R 2 = 1). Second instead of then, quantities of ethanol in 40 blood samples were predicted according to the calibration method. Quantitative analysis of the ethanol in the blood was done by analyzing the data obtained by Raman spectroscopy and the PLS method.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  3. Partial Least Squares Regression for Determining the Control Factors for Runoff and Suspended Sediment Yield during Rainfall Events

    Directory of Open Access Journals (Sweden)

    Nufang Fang

    2015-07-01

    Full Text Available Multivariate statistics are commonly used to identify the factors that control the dynamics of runoff or sediment yields during hydrological processes. However, one issue with the use of conventional statistical methods to address relationships between variables and runoff or sediment yield is multicollinearity. The main objectives of this study were to apply a method for effectively identifying runoff and sediment control factors during hydrological processes and apply that method to a case study. The method combines the clustering approach and partial least squares regression (PLSR models. The case study was conducted in a mountainous watershed in the Three Gorges Area. A total of 29 flood events in three hydrological years in areas with different land uses were obtained. In total, fourteen related variables were separated from hydrographs using the classical hydrograph separation method. Twenty-nine rainfall events were classified into two rainfall regimes (heavy Rainfall Regime I and moderate Rainfall Regime II based on rainfall characteristics and K-means clustering. Four separate PLSR models were constructed to identify the main variables that control runoff and sediment yield for the two rainfall regimes. For Rainfall Regime I, the dominant first-order factors affecting the changes in sediment yield in our study were all of the four rainfall-related variables, flood peak discharge, maximum flood suspended sediment concentration, runoff, and the percentages of forest and farmland. For Rainfall Regime II, antecedent condition-related variables have more effects on both runoff and sediment yield than in Rainfall Regime I. The results suggest that the different control factors of the two rainfall regimes are determined by the rainfall characteristics and thus different runoff mechanisms.

  4. [MEG]PLS: A pipeline for MEG data analysis and partial least squares statistics.

    Science.gov (United States)

    Cheung, Michael J; Kovačević, Natasa; Fatima, Zainab; Mišić, Bratislav; McIntosh, Anthony R

    2016-01-01

    The emphasis of modern neurobiological theories has recently shifted from the independent function of brain areas to their interactions in the context of whole-brain networks. As a result, neuroimaging methods and analyses have also increasingly focused on network discovery. Magnetoencephalography (MEG) is a neuroimaging modality that captures neural activity with a high degree of temporal specificity, providing detailed, time varying maps of neural activity. Partial least squares (PLS) analysis is a multivariate framework that can be used to isolate distributed spatiotemporal patterns of neural activity that differentiate groups or cognitive tasks, to relate neural activity to behavior, and to capture large-scale network interactions. Here we introduce [MEG]PLS, a MATLAB-based platform that streamlines MEG data preprocessing, source reconstruction and PLS analysis in a single unified framework. [MEG]PLS facilitates MRI preprocessing, including segmentation and coregistration, MEG preprocessing, including filtering, epoching, and artifact correction, MEG sensor analysis, in both time and frequency domains, MEG source analysis, including multiple head models and beamforming algorithms, and combines these with a suite of PLS analyses. The pipeline is open-source and modular, utilizing functions from FieldTrip (Donders, NL), AFNI (NIMH, USA), SPM8 (UCL, UK) and PLScmd (Baycrest, CAN), which are extensively supported and continually developed by their respective communities. [MEG]PLS is flexible, providing both a graphical user interface and command-line options, depending on the needs of the user. A visualization suite allows multiple types of data and analyses to be displayed and includes 4-D montage functionality. [MEG]PLS is freely available under the GNU public license (http://meg-pls.weebly.com). Copyright © 2015 Elsevier Inc. All rights reserved.

  5. Analysis of neutron and x-ray reflectivity data by constrained least-squares methods

    DEFF Research Database (Denmark)

    Pedersen, J.S.; Hamley, I.W.

    1994-01-01

    . The coefficients in the series are determined by constrained nonlinear least-squares methods, in which the smoothest solution that agrees with the data is chosen. In the second approach the profile is expressed as a series of sine and cosine terms. A smoothness constraint is used which reduces the coefficients...

  6. Penalized linear regression for discrete ill-posed problems: A hybrid least-squares and mean-squared error approach

    KAUST Repository

    Suliman, Mohamed Abdalla Elhag; Ballal, Tarig; Kammoun, Abla; Al-Naffouri, Tareq Y.

    2016-01-01

    This paper proposes a new approach to find the regularization parameter for linear least-squares discrete ill-posed problems. In the proposed approach, an artificial perturbation matrix with a bounded norm is forced into the discrete ill-posed model

  7. Exploring Omics data from designed experiments using analysis of variance multiblock Orthogonal Partial Least Squares

    International Nuclear Information System (INIS)

    Boccard, Julien; Rudaz, Serge

    2016-01-01

    Many experimental factors may have an impact on chemical or biological systems. A thorough investigation of the potential effects and interactions between the factors is made possible by rationally planning the trials using systematic procedures, i.e. design of experiments. However, assessing factors' influences remains often a challenging task when dealing with hundreds to thousands of correlated variables, whereas only a limited number of samples is available. In that context, most of the existing strategies involve the ANOVA-based partitioning of sources of variation and the separate analysis of ANOVA submatrices using multivariate methods, to account for both the intrinsic characteristics of the data and the study design. However, these approaches lack the ability to summarise the data using a single model and remain somewhat limited for detecting and interpreting subtle perturbations hidden in complex Omics datasets. In the present work, a supervised multiblock algorithm based on the Orthogonal Partial Least Squares (OPLS) framework, is proposed for the joint analysis of ANOVA submatrices. This strategy has several advantages: (i) the evaluation of a unique multiblock model accounting for all sources of variation; (ii) the computation of a robust estimator (goodness of fit) for assessing the ANOVA decomposition reliability; (iii) the investigation of an effect-to-residuals ratio to quickly evaluate the relative importance of each effect and (iv) an easy interpretation of the model with appropriate outputs. Case studies from metabolomics and transcriptomics, highlighting the ability of the method to handle Omics data obtained from fixed-effects full factorial designs, are proposed for illustration purposes. Signal variations are easily related to main effects or interaction terms, while relevant biochemical information can be derived from the models. - Highlights: • A new method is proposed for the analysis of Omics data generated using design of experiments

  8. Exploring Omics data from designed experiments using analysis of variance multiblock Orthogonal Partial Least Squares

    Energy Technology Data Exchange (ETDEWEB)

    Boccard, Julien, E-mail: julien.boccard@unige.ch; Rudaz, Serge

    2016-05-12

    Many experimental factors may have an impact on chemical or biological systems. A thorough investigation of the potential effects and interactions between the factors is made possible by rationally planning the trials using systematic procedures, i.e. design of experiments. However, assessing factors' influences remains often a challenging task when dealing with hundreds to thousands of correlated variables, whereas only a limited number of samples is available. In that context, most of the existing strategies involve the ANOVA-based partitioning of sources of variation and the separate analysis of ANOVA submatrices using multivariate methods, to account for both the intrinsic characteristics of the data and the study design. However, these approaches lack the ability to summarise the data using a single model and remain somewhat limited for detecting and interpreting subtle perturbations hidden in complex Omics datasets. In the present work, a supervised multiblock algorithm based on the Orthogonal Partial Least Squares (OPLS) framework, is proposed for the joint analysis of ANOVA submatrices. This strategy has several advantages: (i) the evaluation of a unique multiblock model accounting for all sources of variation; (ii) the computation of a robust estimator (goodness of fit) for assessing the ANOVA decomposition reliability; (iii) the investigation of an effect-to-residuals ratio to quickly evaluate the relative importance of each effect and (iv) an easy interpretation of the model with appropriate outputs. Case studies from metabolomics and transcriptomics, highlighting the ability of the method to handle Omics data obtained from fixed-effects full factorial designs, are proposed for illustration purposes. Signal variations are easily related to main effects or interaction terms, while relevant biochemical information can be derived from the models. - Highlights: • A new method is proposed for the analysis of Omics data generated using design of

  9. A graphical method to evaluate spectral preprocessing in multivariate regression calibrations: example with Savitzky-Golay filters and partial least squares regression.

    Science.gov (United States)

    Delwiche, Stephen R; Reeves, James B

    2010-01-01

    In multivariate regression analysis of spectroscopy data, spectral preprocessing is often performed to reduce unwanted background information (offsets, sloped baselines) or accentuate absorption features in intrinsically overlapping bands. These procedures, also known as pretreatments, are commonly smoothing operations or derivatives. While such operations are often useful in reducing the number of latent variables of the actual decomposition and lowering residual error, they also run the risk of misleading the practitioner into accepting calibration equations that are poorly adapted to samples outside of the calibration. The current study developed a graphical method to examine this effect on partial least squares (PLS) regression calibrations of near-infrared (NIR) reflection spectra of ground wheat meal with two analytes, protein content and sodium dodecyl sulfate sedimentation (SDS) volume (an indicator of the quantity of the gluten proteins that contribute to strong doughs). These two properties were chosen because of their differing abilities to be modeled by NIR spectroscopy: excellent for protein content, fair for SDS sedimentation volume. To further demonstrate the potential pitfalls of preprocessing, an artificial component, a randomly generated value, was included in PLS regression trials. Savitzky-Golay (digital filter) smoothing, first-derivative, and second-derivative preprocess functions (5 to 25 centrally symmetric convolution points, derived from quadratic polynomials) were applied to PLS calibrations of 1 to 15 factors. The results demonstrated the danger of an over reliance on preprocessing when (1) the number of samples used in a multivariate calibration is low (<50), (2) the spectral response of the analyte is weak, and (3) the goodness of the calibration is based on the coefficient of determination (R(2)) rather than a term based on residual error. The graphical method has application to the evaluation of other preprocess functions and various

  10. Polynomial curve fitting for control rod worth using least square numerical analysis

    International Nuclear Information System (INIS)

    Muhammad Husamuddin Abdul Khalil; Mark Dennis Usang; Julia Abdul Karim; Mohd Amin Sharifuldin Salleh

    2012-01-01

    RTP must have sufficient excess reactivity to compensate the negative reactivity feedback effects such as those caused by the fuel temperature and power defects of reactivity, fuel burn-up and to allow full power operation for predetermined period of time. To compensate this excess reactivity, it is necessary to introduce an amount of negative reactivity by adjusting or controlling the control rods at will. Control rod worth depends largely upon the value of the neutron flux at the location of the rod and reflected by a polynomial curve. Purpose of this paper is to rule out the polynomial curve fitting using least square numerical techniques via MATLAB compatible language. (author)

  11. A comparative analysis of the EEDF obtained by Regularization and by Least square fit methods

    International Nuclear Information System (INIS)

    Gutierrez T, C.; Flores Ll, H.

    2004-01-01

    The second derived of the characteristic curve current-voltage (I - V) of a Langmuir probe (I - V) is numerically calculated using the Tikhonov method for to determine the distribution function of the electrons energy (EEDF). One comparison of the obtained EEDF and a fit by least square are discussed (LS). The I - V experimental curve is obtained in a plasma source in the electron cyclotron resonance (ECR) using a cylindrical probe. The parameters of plasma are determined of the EEDF by means of the Laframboise theory. For the case of the LS fit, the obtained results are similar to those obtained by the Tikhonov method, but in the first case the procedure is slow to achieve the best fit. (Author)

  12. Penalized linear regression for discrete ill-posed problems: A hybrid least-squares and mean-squared error approach

    KAUST Repository

    Suliman, Mohamed Abdalla Elhag

    2016-12-19

    This paper proposes a new approach to find the regularization parameter for linear least-squares discrete ill-posed problems. In the proposed approach, an artificial perturbation matrix with a bounded norm is forced into the discrete ill-posed model matrix. This perturbation is introduced to enhance the singular-value (SV) structure of the matrix and hence to provide a better solution. The proposed approach is derived to select the regularization parameter in a way that minimizes the mean-squared error (MSE) of the estimator. Numerical results demonstrate that the proposed approach outperforms a set of benchmark methods in most cases when applied to different scenarios of discrete ill-posed problems. Jointly, the proposed approach enjoys the lowest run-time and offers the highest level of robustness amongst all the tested methods.

  13. Non-destructive and rapid prediction of moisture content in red pepper (Capsicum annuum L.) powder using near-infrared spectroscopy and a partial least squares regression model

    Science.gov (United States)

    Purpose: The aim of this study was to develop a technique for the non-destructive and rapid prediction of the moisture content in red pepper powder using near-infrared (NIR) spectroscopy and a partial least squares regression (PLSR) model. Methods: Three red pepper powder products were separated in...

  14. Prediction of long-residue properties of potential blends from mathematically mixed infrared spectra of pure crude oils by partial least-squares regression models

    NARCIS (Netherlands)

    de Peinder, P.; Visser, T.; Petrauskas, D.D.; Salvatori, F.; Soulimani, F.; Weckhuysen, B.M.

    2009-01-01

    Research has been carried out to determine the feasibility of partial least-squares (PLS) regression models to predict the long-residue (LR) properties of potential blends from infrared (IR) spectra that have been created by linearly co-adding the IR spectra of crude oils. The study is the follow-up

  15. A Comparison of Approaches for the Analysis of Interaction Effects between Latent Variables Using Partial Least Squares Path Modeling

    Science.gov (United States)

    Henseler, Jorg; Chin, Wynne W.

    2010-01-01

    In social and business sciences, the importance of the analysis of interaction effects between manifest as well as latent variables steadily increases. Researchers using partial least squares (PLS) to analyze interaction effects between latent variables need an overview of the available approaches as well as their suitability. This article…

  16. The Multivariate Regression Statistics Strategy to Investigate Content-Effect Correlation of Multiple Components in Traditional Chinese Medicine Based on a Partial Least Squares Method.

    Science.gov (United States)

    Peng, Ying; Li, Su-Ning; Pei, Xuexue; Hao, Kun

    2018-03-01

    Amultivariate regression statisticstrategy was developed to clarify multi-components content-effect correlation ofpanaxginseng saponins extract and predict the pharmacological effect by components content. In example 1, firstly, we compared pharmacological effects between panax ginseng saponins extract and individual saponin combinations. Secondly, we examined the anti-platelet aggregation effect in seven different saponin combinations of ginsenoside Rb1, Rg1, Rh, Rd, Ra3 and notoginsenoside R1. Finally, the correlation between anti-platelet aggregation and the content of multiple components was analyzed by a partial least squares algorithm. In example 2, firstly, 18 common peaks were identified in ten different batches of panax ginseng saponins extracts from different origins. Then, we investigated the anti-myocardial ischemia reperfusion injury effects of the ten different panax ginseng saponins extracts. Finally, the correlation between the fingerprints and the cardioprotective effects was analyzed by a partial least squares algorithm. Both in example 1 and 2, the relationship between the components content and pharmacological effect was modeled well by the partial least squares regression equations. Importantly, the predicted effect curve was close to the observed data of dot marked on the partial least squares regression model. This study has given evidences that themulti-component content is a promising information for predicting the pharmacological effects of traditional Chinese medicine.

  17. The Multivariate Regression Statistics Strategy to Investigate Content-Effect Correlation of Multiple Components in Traditional Chinese Medicine Based on a Partial Least Squares Method

    Directory of Open Access Journals (Sweden)

    Ying Peng

    2018-03-01

    Full Text Available Amultivariate regression statisticstrategy was developed to clarify multi-components content-effect correlation ofpanaxginseng saponins extract and predict the pharmacological effect by components content. In example 1, firstly, we compared pharmacological effects between panax ginseng saponins extract and individual saponin combinations. Secondly, we examined the anti-platelet aggregation effect in seven different saponin combinations of ginsenoside Rb1, Rg1, Rh, Rd, Ra3 and notoginsenoside R1. Finally, the correlation between anti-platelet aggregation and the content of multiple components was analyzed by a partial least squares algorithm. In example 2, firstly, 18 common peaks were identified in ten different batches of panax ginseng saponins extracts from different origins. Then, we investigated the anti-myocardial ischemia reperfusion injury effects of the ten different panax ginseng saponins extracts. Finally, the correlation between the fingerprints and the cardioprotective effects was analyzed by a partial least squares algorithm. Both in example 1 and 2, the relationship between the components content and pharmacological effect was modeled well by the partial least squares regression equations. Importantly, the predicted effect curve was close to the observed data of dot marked on the partial least squares regression model. This study has given evidences that themulti-component content is a promising information for predicting the pharmacological effects of traditional Chinese medicine.

  18. Partial Least Squares Based Gene Expression Analysis in EBV- Positive and EBV-Negative Posttransplant Lymphoproliferative Disorders.

    Science.gov (United States)

    Wu, Sa; Zhang, Xin; Li, Zhi-Ming; Shi, Yan-Xia; Huang, Jia-Jia; Xia, Yi; Yang, Hang; Jiang, Wen-Qi

    2013-01-01

    Post-transplant lymphoproliferative disorder (PTLD) is a common complication of therapeutic immunosuppression after organ transplantation. Gene expression profile facilitates the identification of biological difference between Epstein-Barr virus (EBV) positive and negative PTLDs. Previous studies mainly implemented variance/regression analysis without considering unaccounted array specific factors. The aim of this study is to investigate the gene expression difference between EBV positive and negative PTLDs through partial least squares (PLS) based analysis. With a microarray data set from the Gene Expression Omnibus database, we performed PLS based analysis. We acquired 1188 differentially expressed genes. Pathway and Gene Ontology enrichment analysis identified significantly over-representation of dysregulated genes in immune response and cancer related biological processes. Network analysis identified three hub genes with degrees higher than 15, including CREBBP, ATXN1, and PML. Proteins encoded by CREBBP and PML have been reported to be interact with EBV before. Our findings shed light on expression distinction of EBV positive and negative PTLDs with the hope to offer theoretical support for future therapeutic study.

  19. Artificial neural network and classical least-squares methods for neurotransmitter mixture analysis.

    Science.gov (United States)

    Schulze, H G; Greek, L S; Gorzalka, B B; Bree, A V; Blades, M W; Turner, R F

    1995-02-01

    Identification of individual components in biological mixtures can be a difficult problem regardless of the analytical method employed. In this work, Raman spectroscopy was chosen as a prototype analytical method due to its inherent versatility and applicability to aqueous media, making it useful for the study of biological samples. Artificial neural networks (ANNs) and the classical least-squares (CLS) method were used to identify and quantify the Raman spectra of the small-molecule neurotransmitters and mixtures of such molecules. The transfer functions used by a network, as well as the architecture of a network, played an important role in the ability of the network to identify the Raman spectra of individual neurotransmitters and the Raman spectra of neurotransmitter mixtures. Specifically, networks using sigmoid and hyperbolic tangent transfer functions generalized better from the mixtures in the training data set to those in the testing data sets than networks using sine functions. Networks with connections that permit the local processing of inputs generally performed better than other networks on all the testing data sets. and better than the CLS method of curve fitting, on novel spectra of some neurotransmitters. The CLS method was found to perform well on noisy, shifted, and difference spectra.

  20. A Weighted Least Squares Approach To Robustify Least Squares Estimates.

    Science.gov (United States)

    Lin, Chowhong; Davenport, Ernest C., Jr.

    This study developed a robust linear regression technique based on the idea of weighted least squares. In this technique, a subsample of the full data of interest is drawn, based on a measure of distance, and an initial set of regression coefficients is calculated. The rest of the data points are then taken into the subsample, one after another,…

  1. Least Squares Data Fitting with Applications

    DEFF Research Database (Denmark)

    Hansen, Per Christian; Pereyra, Víctor; Scherer, Godela

    As one of the classical statistical regression techniques, and often the first to be taught to new students, least squares fitting can be a very effective tool in data analysis. Given measured data, we establish a relationship between independent and dependent variables so that we can use the data....... In a number of applications, the accuracy and efficiency of the least squares fit is central, and Per Christian Hansen, Víctor Pereyra, and Godela Scherer survey modern computational methods and illustrate them in fields ranging from engineering and environmental sciences to geophysics. Anyone working...... with problems of linear and nonlinear least squares fitting will find this book invaluable as a hands-on guide, with accessible text and carefully explained problems. Included are • an overview of computational methods together with their properties and advantages • topics from statistical regression analysis...

  2. Comparison of multiple linear regression, partial least squares and artificial neural networks for prediction of gas chromatographic relative retention times of trimethylsilylated anabolic androgenic steroids.

    Science.gov (United States)

    Fragkaki, A G; Farmaki, E; Thomaidis, N; Tsantili-Kakoulidou, A; Angelis, Y S; Koupparis, M; Georgakopoulos, C

    2012-09-21

    The comparison among different modelling techniques, such as multiple linear regression, partial least squares and artificial neural networks, has been performed in order to construct and evaluate models for prediction of gas chromatographic relative retention times of trimethylsilylated anabolic androgenic steroids. The performance of the quantitative structure-retention relationship study, using the multiple linear regression and partial least squares techniques, has been previously conducted. In the present study, artificial neural networks models were constructed and used for the prediction of relative retention times of anabolic androgenic steroids, while their efficiency is compared with that of the models derived from the multiple linear regression and partial least squares techniques. For overall ranking of the models, a novel procedure [Trends Anal. Chem. 29 (2010) 101-109] based on sum of ranking differences was applied, which permits the best model to be selected. The suggested models are considered useful for the estimation of relative retention times of designer steroids for which no analytical data are available. Copyright © 2012 Elsevier B.V. All rights reserved.

  3. Homogeneity analysis with k sets of variables: An alternating least squares method with optimal scaling features

    NARCIS (Netherlands)

    van der Burg, Eeke; de Leeuw, Jan; Verdegaal, Renée

    1988-01-01

    Homogeneity analysis, or multiple correspondence analysis, is usually applied tok separate variables. In this paper we apply it to sets of variables by using sums within sets. The resulting technique is called OVERALS. It uses the notion of optimal scaling, with transformations that can be multiple

  4. Application of sequential and orthogonalised-partial least squares (SO-PLS) regression to predict sensory properties of Cabernet Sauvignon wines from grape chemical composition.

    Science.gov (United States)

    Niimi, Jun; Tomic, Oliver; Næs, Tormod; Jeffery, David W; Bastian, Susan E P; Boss, Paul K

    2018-08-01

    The current study determined the applicability of sequential and orthogonalised-partial least squares (SO-PLS) regression to relate Cabernet Sauvignon grape chemical composition to the sensory perception of the corresponding wines. Grape samples (n = 25) were harvested at a similar maturity and vinified identically in 2013. Twelve measures using various (bio)chemical methods were made on grapes. Wines were evaluated using descriptive analysis with a trained panel (n = 10) for sensory profiling. Data was analysed globally using SO-PLS for the entire sensory profiles (SO-PLS2), as well as for single sensory attributes (SO-PLS1). SO-PLS1 models were superior in validated explained variances than SO-PLS2. SO-PLS provided a structured approach in the selection of predictor chemical data sets that best contributed to the correlation of important sensory attributes. This new approach presents great potential for application in other explorative metabolomics studies of food and beverages to address factors such as quality and regional influences. Copyright © 2018 Elsevier Ltd. All rights reserved.

  5. Regional estimation of rainfall intensity-duration-frequency curves using generalized least squares regression of partial duration series statistics

    DEFF Research Database (Denmark)

    Madsen, H.; Mikkelsen, Peter Steen; Rosbjerg, Dan

    2002-01-01

    A general framework for regional analysis and modeling of extreme rainfall characteristics is presented. The model is based on the partial duration series (PDS) method that includes in the analysis all events above a threshold level. In the PDS model the average annual number of exceedances...

  6. Linear support vector regression and partial least squares chemometric models for determination of Hydrochlorothiazide and Benazepril hydrochloride in presence of related impurities: A comparative study

    Science.gov (United States)

    Naguib, Ibrahim A.; Abdelaleem, Eglal A.; Draz, Mohammed E.; Zaazaa, Hala E.

    2014-09-01

    Partial least squares regression (PLSR) and support vector regression (SVR) are two popular chemometric models that are being subjected to a comparative study in the presented work. The comparison shows their characteristics via applying them to analyze Hydrochlorothiazide (HCZ) and Benazepril hydrochloride (BZ) in presence of HCZ impurities; Chlorothiazide (CT) and Salamide (DSA) as a case study. The analysis results prove to be valid for analysis of the two active ingredients in raw materials and pharmaceutical dosage form through handling UV spectral data in range (220-350 nm). For proper analysis a 4 factor 4 level experimental design was established resulting in a training set consisting of 16 mixtures containing different ratios of interfering species. An independent test set consisting of 8 mixtures was used to validate the prediction ability of the suggested models. The results presented indicate the ability of mentioned multivariate calibration models to analyze HCZ and BZ in presence of HCZ impurities CT and DSA with high selectivity and accuracy of mean percentage recoveries of (101.01 ± 0.80) and (100.01 ± 0.87) for HCZ and BZ respectively using PLSR model and of (99.78 ± 0.80) and (99.85 ± 1.08) for HCZ and BZ respectively using SVR model. The analysis results of the dosage form were statistically compared to the reference HPLC method with no significant differences regarding accuracy and precision. SVR model gives more accurate results compared to PLSR model and show high generalization ability, however, PLSR still keeps the advantage of being fast to optimize and implement.

  7. Direct-on-Filter α-Quartz Estimation in Respirable Coal Mine Dust Using Transmission Fourier Transform Infrared Spectrometry and Partial Least Squares Regression.

    Science.gov (United States)

    Miller, Arthur L; Weakley, Andrew Todd; Griffiths, Peter R; Cauda, Emanuele G; Bayman, Sean

    2017-05-01

    In order to help reduce silicosis in miners, the National Institute for Occupational Health and Safety (NIOSH) is developing field-portable methods for measuring airborne respirable crystalline silica (RCS), specifically the polymorph α-quartz, in mine dusts. In this study we demonstrate the feasibility of end-of-shift measurement of α-quartz using a direct-on-filter (DoF) method to analyze coal mine dust samples deposited onto polyvinyl chloride filters. The DoF method is potentially amenable for on-site analyses, but deviates from the current regulatory determination of RCS for coal mines by eliminating two sample preparation steps: ashing the sampling filter and redepositing the ash prior to quantification by Fourier transform infrared (FT-IR) spectrometry. In this study, the FT-IR spectra of 66 coal dust samples from active mines were used, and the RCS was quantified by using: (1) an ordinary least squares (OLS) calibration approach that utilizes standard silica material as done in the Mine Safety and Health Administration's P7 method; and (2) a partial least squares (PLS) regression approach. Both were capable of accounting for kaolinite, which can confound the IR analysis of silica. The OLS method utilized analytical standards for silica calibration and kaolin correction, resulting in a good linear correlation with P7 results and minimal bias but with the accuracy limited by the presence of kaolinite. The PLS approach also produced predictions well-correlated to the P7 method, as well as better accuracy in RCS prediction, and no bias due to variable kaolinite mass. Besides decreased sensitivity to mineral or substrate confounders, PLS has the advantage that the analyst is not required to correct for the presence of kaolinite or background interferences related to the substrate, making the method potentially viable for automated RCS prediction in the field. This study demonstrated the efficacy of FT-IR transmission spectrometry for silica determination in

  8. A task specific uncertainty analysis method for least-squares-based form characterization of ultra-precision freeform surfaces

    International Nuclear Information System (INIS)

    Ren, M J; Cheung, C F; Kong, L B

    2012-01-01

    In the measurement of ultra-precision freeform surfaces, least-squares-based form characterization methods are widely used to evaluate the form error of the measured surfaces. Although many methodologies have been proposed in recent years to improve the efficiency of the characterization process, relatively little research has been conducted on the analysis of associated uncertainty in the characterization results which may result from those characterization methods being used. As a result, this paper presents a task specific uncertainty analysis method with application in the least-squares-based form characterization of ultra-precision freeform surfaces. That is, the associated uncertainty in the form characterization results is estimated when the measured data are extracted from a specific surface with specific sampling strategy. Three factors are considered in this study which include measurement error, surface form error and sample size. The task specific uncertainty analysis method has been evaluated through a series of experiments. The results show that the task specific uncertainty analysis method can effectively estimate the uncertainty of the form characterization results for a specific freeform surface measurement

  9. Classification of Fusarium-Infected Korean Hulled Barley Using Near-Infrared Reflectance Spectroscopy and Partial Least Squares Discriminant Analysis

    Directory of Open Access Journals (Sweden)

    Jongguk Lim

    2017-09-01

    Full Text Available The purpose of this study is to use near-infrared reflectance (NIR spectroscopy equipment to nondestructively and rapidly discriminate Fusarium-infected hulled barley. Both normal hulled barley and Fusarium-infected hulled barley were scanned by using a NIR spectrometer with a wavelength range of 1175 to 2170 nm. Multiple mathematical pretreatments were applied to the reflectance spectra obtained for Fusarium discrimination and the multivariate analysis method of partial least squares discriminant analysis (PLS-DA was used for discriminant prediction. The PLS-DA prediction model developed by applying the second-order derivative pretreatment to the reflectance spectra obtained from the side of hulled barley without crease achieved 100% accuracy in discriminating the normal hulled barley and the Fusarium-infected hulled barley. These results demonstrated the feasibility of rapid discrimination of the Fusarium-infected hulled barley by combining multivariate analysis with the NIR spectroscopic technique, which is utilized as a nondestructive detection method.

  10. Baseline correction combined partial least squares algorithm and its application in on-line Fourier transform infrared quantitative analysis.

    Science.gov (United States)

    Peng, Jiangtao; Peng, Silong; Xie, Qiong; Wei, Jiping

    2011-04-01

    In order to eliminate the lower order polynomial interferences, a new quantitative calibration algorithm "Baseline Correction Combined Partial Least Squares (BCC-PLS)", which combines baseline correction and conventional PLS, is proposed. By embedding baseline correction constraints into PLS weights selection, the proposed calibration algorithm overcomes the uncertainty in baseline correction and can meet the requirement of on-line attenuated total reflectance Fourier transform infrared (ATR-FTIR) quantitative analysis. The effectiveness of the algorithm is evaluated by the analysis of glucose and marzipan ATR-FTIR spectra. BCC-PLS algorithm shows improved prediction performance over PLS. The root mean square error of cross-validation (RMSECV) on marzipan spectra for the prediction of the moisture is found to be 0.53%, w/w (range 7-19%). The sugar content is predicted with a RMSECV of 2.04%, w/w (range 33-68%). Copyright © 2011 Elsevier B.V. All rights reserved.

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

    Science.gov (United States)

    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.

  12. A method for the selection of a functional form for a thermodynamic equation of state using weighted linear least squares stepwise regression

    Science.gov (United States)

    Jacobsen, R. T.; Stewart, R. B.; Crain, R. W., Jr.; Rose, G. L.; Myers, A. F.

    1976-01-01

    A method was developed for establishing a rational choice of the terms to be included in an equation of state with a large number of adjustable coefficients. The methods presented were developed for use in the determination of an equation of state for oxygen and nitrogen. However, a general application of the methods is possible in studies involving the determination of an optimum polynomial equation for fitting a large number of data points. The data considered in the least squares problem are experimental thermodynamic pressure-density-temperature data. Attention is given to a description of stepwise multiple regression and the use of stepwise regression in the determination of an equation of state for oxygen and nitrogen.

  13. Prediction of clinical depression scores and detection of changes in whole-brain using resting-state functional MRI data with partial least squares regression.

    Directory of Open Access Journals (Sweden)

    Kosuke Yoshida

    Full Text Available In diagnostic applications of statistical machine learning methods to brain imaging data, common problems include data high-dimensionality and co-linearity, which often cause over-fitting and instability. To overcome these problems, we applied partial least squares (PLS regression to resting-state functional magnetic resonance imaging (rs-fMRI data, creating a low-dimensional representation that relates symptoms to brain activity and that predicts clinical measures. Our experimental results, based upon data from clinically depressed patients and healthy controls, demonstrated that PLS and its kernel variants provided significantly better prediction of clinical measures than ordinary linear regression. Subsequent classification using predicted clinical scores distinguished depressed patients from healthy controls with 80% accuracy. Moreover, loading vectors for latent variables enabled us to identify brain regions relevant to depression, including the default mode network, the right superior frontal gyrus, and the superior motor area.

  14. Status of software for PGNAA bulk analysis by the Monte Carlo - Library Least-Squares (MCLLS) approach

    International Nuclear Information System (INIS)

    Gardner, R.P.; Zhang, W.; Metwally, W.A.

    2005-01-01

    The Center for Engineering Applications of Radioisotopes (CEAR) has been working for about ten years on the Monte Carlo - Library Least-Squares (MCLLS) approach for treating the nonlinear inverse analysis problem for PGNAA bulk analysis. This approach consists essentially of using Monte Carlo simulation to generate the libraries of all the elements to be analyzed plus any other required libraries. These libraries are then used in the linear Library Least-Squares (LLS) approach with unknown sample spectra to analyze for all elements in the sample. The other libraries include all sources of background which includes: (1) gamma-rays emitted by the neutron source, (2) prompt gamma-rays produced in the analyzer construction materials, (3) natural gamma-rays from K-40 and the uranium and thorium decay chains, and (4) prompt and decay gamma-rays produced in the NaI detector by neutron activation. A number of unforeseen problems have arisen in pursuing this approach including: (1) the neutron activation of the most common detector (NaI) used in bulk analysis PGNAA systems, (2) the nonlinearity of this detector, and (3) difficulties in obtaining detector response functions for this (and other) detectors. These problems have been addressed by CEAR recently and have either been solved or are almost solved at the present time. Development of Monte Carlo simulation for all of the libraries has been finished except the prompt gamma-ray library from the activation of the NaI detector. Treatment for the coincidence schemes for Na and particularly I must be first determined to complete the Monte Carlo simulation of this last library. (author)

  15. A robust combination approach for short-term wind speed forecasting and analysis – Combination of the ARIMA (Autoregressive Integrated Moving Average), ELM (Extreme Learning Machine), SVM (Support Vector Machine) and LSSVM (Least Square SVM) forecasts using a GPR (Gaussian Process Regression) model

    International Nuclear Information System (INIS)

    Wang, Jianzhou; Hu, Jianming

    2015-01-01

    With the increasing importance of wind power as a component of power systems, the problems induced by the stochastic and intermittent nature of wind speed have compelled system operators and researchers to search for more reliable techniques to forecast wind speed. This paper proposes a combination model for probabilistic short-term wind speed forecasting. In this proposed hybrid approach, EWT (Empirical Wavelet Transform) is employed to extract meaningful information from a wind speed series by designing an appropriate wavelet filter bank. The GPR (Gaussian Process Regression) model is utilized to combine independent forecasts generated by various forecasting engines (ARIMA (Autoregressive Integrated Moving Average), ELM (Extreme Learning Machine), SVM (Support Vector Machine) and LSSVM (Least Square SVM)) in a nonlinear way rather than the commonly used linear way. The proposed approach provides more probabilistic information for wind speed predictions besides improving the forecasting accuracy for single-value predictions. The effectiveness of the proposed approach is demonstrated with wind speed data from two wind farms in China. The results indicate that the individual forecasting engines do not consistently forecast short-term wind speed for the two sites, and the proposed combination method can generate a more reliable and accurate forecast. - Highlights: • The proposed approach can make probabilistic modeling for wind speed series. • The proposed approach adapts to the time-varying characteristic of the wind speed. • The hybrid approach can extract the meaningful components from the wind speed series. • The proposed method can generate adaptive, reliable and more accurate forecasting results. • The proposed model combines four independent forecasting engines in a nonlinear way.

  16. Hierarchical cluster-based partial least squares regression (HC-PLSR) is an efficient tool for metamodelling of nonlinear dynamic models.

    Science.gov (United States)

    Tøndel, Kristin; Indahl, Ulf G; Gjuvsland, Arne B; Vik, Jon Olav; Hunter, Peter; Omholt, Stig W; Martens, Harald

    2011-06-01

    Deterministic dynamic models of complex biological systems contain a large number of parameters and state variables, related through nonlinear differential equations with various types of feedback. A metamodel of such a dynamic model is a statistical approximation model that maps variation in parameters and initial conditions (inputs) to variation in features of the trajectories of the state variables (outputs) throughout the entire biologically relevant input space. A sufficiently accurate mapping can be exploited both instrumentally and epistemically. Multivariate regression methodology is a commonly used approach for emulating dynamic models. However, when the input-output relations are highly nonlinear or non-monotone, a standard linear regression approach is prone to give suboptimal results. We therefore hypothesised that a more accurate mapping can be obtained by locally linear or locally polynomial regression. We present here a new method for local regression modelling, Hierarchical Cluster-based PLS regression (HC-PLSR), where fuzzy C-means clustering is used to separate the data set into parts according to the structure of the response surface. We compare the metamodelling performance of HC-PLSR with polynomial partial least squares regression (PLSR) and ordinary least squares (OLS) regression on various systems: six different gene regulatory network models with various types of feedback, a deterministic mathematical model of the mammalian circadian clock and a model of the mouse ventricular myocyte function. Our results indicate that multivariate regression is well suited for emulating dynamic models in systems biology. The hierarchical approach turned out to be superior to both polynomial PLSR and OLS regression in all three test cases. The advantage, in terms of explained variance and prediction accuracy, was largest in systems with highly nonlinear functional relationships and in systems with positive feedback loops. HC-PLSR is a promising approach for

  17. Hierarchical Cluster-based Partial Least Squares Regression (HC-PLSR is an efficient tool for metamodelling of nonlinear dynamic models

    Directory of Open Access Journals (Sweden)

    Omholt Stig W

    2011-06-01

    Full Text Available Abstract Background Deterministic dynamic models of complex biological systems contain a large number of parameters and state variables, related through nonlinear differential equations with various types of feedback. A metamodel of such a dynamic model is a statistical approximation model that maps variation in parameters and initial conditions (inputs to variation in features of the trajectories of the state variables (outputs throughout the entire biologically relevant input space. A sufficiently accurate mapping can be exploited both instrumentally and epistemically. Multivariate regression methodology is a commonly used approach for emulating dynamic models. However, when the input-output relations are highly nonlinear or non-monotone, a standard linear regression approach is prone to give suboptimal results. We therefore hypothesised that a more accurate mapping can be obtained by locally linear or locally polynomial regression. We present here a new method for local regression modelling, Hierarchical Cluster-based PLS regression (HC-PLSR, where fuzzy C-means clustering is used to separate the data set into parts according to the structure of the response surface. We compare the metamodelling performance of HC-PLSR with polynomial partial least squares regression (PLSR and ordinary least squares (OLS regression on various systems: six different gene regulatory network models with various types of feedback, a deterministic mathematical model of the mammalian circadian clock and a model of the mouse ventricular myocyte function. Results Our results indicate that multivariate regression is well suited for emulating dynamic models in systems biology. The hierarchical approach turned out to be superior to both polynomial PLSR and OLS regression in all three test cases. The advantage, in terms of explained variance and prediction accuracy, was largest in systems with highly nonlinear functional relationships and in systems with positive feedback

  18. Simultaneous determination of penicillin G salts by infrared spectroscopy: Evaluation of combining orthogonal signal correction with radial basis function-partial least squares regression

    Science.gov (United States)

    Talebpour, Zahra; Tavallaie, Roya; Ahmadi, Seyyed Hamid; Abdollahpour, Assem

    2010-09-01

    In this study, a new method for the simultaneous determination of penicillin G salts in pharmaceutical mixture via FT-IR spectroscopy combined with chemometrics was investigated. The mixture of penicillin G salts is a complex system due to similar analytical characteristics of components. Partial least squares (PLS) and radial basis function-partial least squares (RBF-PLS) were used to develop the linear and nonlinear relation between spectra and components, respectively. The orthogonal signal correction (OSC) preprocessing method was used to correct unexpected information, such as spectral overlapping and scattering effects. In order to compare the influence of OSC on PLS and RBF-PLS models, the optimal linear (PLS) and nonlinear (RBF-PLS) models based on conventional and OSC preprocessed spectra were established and compared. The obtained results demonstrated that OSC clearly enhanced the performance of both RBF-PLS and PLS calibration models. Also in the case of some nonlinear relation between spectra and component, OSC-RBF-PLS gave satisfactory results than OSC-PLS model which indicated that the OSC was helpful to remove extrinsic deviations from linearity without elimination of nonlinear information related to component. The chemometric models were tested on an external dataset and finally applied to the analysis commercialized injection product of penicillin G salts.

  19. Partial least squares analysis and mixture design for the study of the influence of composition variables on lipidic nanoparticle characteristics.

    Science.gov (United States)

    Malzert-Fréon, A; Hennequin, D; Rault, S

    2010-11-01

    Lipidic nanoparticles (NP), formulated from a phase inversion temperature process, have been studied with chemometric techniques to emphasize the influence of the four major components (Solutol®, Labrasol®, Labrafac®, water) on their average diameter and their distribution in size. Typically, these NP present a monodisperse size lower than 200 nm, as determined by dynamic light scattering measurements. From the application of the partial least squares (PLS) regression technique to the experimental data collected during definition of the feasibility zone, it was established that NP present a core-shell structure where Labrasol® is well encapsulated and contributes to the structuring of the NP. Even if this solubility enhancer is regarded as a pure surfactant in the literature, it appears that the oil moieties of this macrogolglyceride mixture significantly influence its properties. Furthermore, results have shown that PLS technique can be also used for predictions of sizes for given relative proportions of components and it was established that from a mixture design, the quantitative mixture composition to use in order to reach a targeted size and a targeted polydispersity index (PDI) can be easily predicted. Hence, statistical models can be a useful tool to control and optimize the characteristics in size of NP. © 2010 Wiley-Liss, Inc. and the American Pharmacists Association

  20. Comparative analysis of targeted metabolomics: dominance-based rough set approach versus orthogonal partial least square-discriminant analysis.

    Science.gov (United States)

    Blasco, H; Błaszczyński, J; Billaut, J C; Nadal-Desbarats, L; Pradat, P F; Devos, D; Moreau, C; Andres, C R; Emond, P; Corcia, P; Słowiński, R

    2015-02-01

    Metabolomics is an emerging field that includes ascertaining a metabolic profile from a combination of small molecules, and which has health applications. Metabolomic methods are currently applied to discover diagnostic biomarkers and to identify pathophysiological pathways involved in pathology. However, metabolomic data are complex and are usually analyzed by statistical methods. Although the methods have been widely described, most have not been either standardized or validated. Data analysis is the foundation of a robust methodology, so new mathematical methods need to be developed to assess and complement current methods. We therefore applied, for the first time, the dominance-based rough set approach (DRSA) to metabolomics data; we also assessed the complementarity of this method with standard statistical methods. Some attributes were transformed in a way allowing us to discover global and local monotonic relationships between condition and decision attributes. We used previously published metabolomics data (18 variables) for amyotrophic lateral sclerosis (ALS) and non-ALS patients. Principal Component Analysis (PCA) and Orthogonal Partial Least Square-Discriminant Analysis (OPLS-DA) allowed satisfactory discrimination (72.7%) between ALS and non-ALS patients. Some discriminant metabolites were identified: acetate, acetone, pyruvate and glutamine. The concentrations of acetate and pyruvate were also identified by univariate analysis as significantly different between ALS and non-ALS patients. DRSA correctly classified 68.7% of the cases and established rules involving some of the metabolites highlighted by OPLS-DA (acetate and acetone). Some rules identified potential biomarkers not revealed by OPLS-DA (beta-hydroxybutyrate). We also found a large number of common discriminating metabolites after Bayesian confirmation measures, particularly acetate, pyruvate, acetone and ascorbate, consistent with the pathophysiological pathways involved in ALS. DRSA provides

  1. Classification of brain tumor extracts by high resolution ¹H MRS using partial least squares discriminant analysis

    Directory of Open Access Journals (Sweden)

    A.V. Faria

    2011-02-01

    Full Text Available High resolution proton nuclear magnetic resonance spectroscopy (¹H MRS can be used to detect biochemical changes in vitro caused by distinct pathologies. It can reveal distinct metabolic profiles of brain tumors although the accurate analysis and classification of different spectra remains a challenge. In this study, the pattern recognition method partial least squares discriminant analysis (PLS-DA was used to classify 11.7 T ¹H MRS spectra of brain tissue extracts from patients with brain tumors into four classes (high-grade neuroglial, low-grade neuroglial, non-neuroglial, and metastasis and a group of control brain tissue. PLS-DA revealed 9 metabolites as the most important in group differentiation: γ-aminobutyric acid, acetoacetate, alanine, creatine, glutamate/glutamine, glycine, myo-inositol, N-acetylaspartate, and choline compounds. Leave-one-out cross-validation showed that PLS-DA was efficient in group characterization. The metabolic patterns detected can be explained on the basis of previous multimodal studies of tumor metabolism and are consistent with neoplastic cell abnormalities possibly related to high turnover, resistance to apoptosis, osmotic stress and tumor tendency to use alternative energetic pathways such as glycolysis and ketogenesis.

  2. Evaluation of Ordinary Least Square (OLS) and Geographically Weighted Regression (GWR) for Water Quality Monitoring: A Case Study for the Estimation of Salinity

    Science.gov (United States)

    Nazeer, Majid; Bilal, Muhammad

    2018-04-01

    Landsat-5 Thematic Mapper (TM) dataset have been used to estimate salinity in the coastal area of Hong Kong. Four adjacent Landsat TM images were used in this study, which was atmospherically corrected using the Second Simulation of the Satellite Signal in the Solar Spectrum (6S) radiative transfer code. The atmospherically corrected images were further used to develop models for salinity using Ordinary Least Square (OLS) regression and Geographically Weighted Regression (GWR) based on in situ data of October 2009. Results show that the coefficient of determination ( R 2) of 0.42 between the OLS estimated and in situ measured salinity is much lower than that of the GWR model, which is two times higher ( R 2 = 0.86). It indicates that the GWR model has more ability than the OLS regression model to predict salinity and show its spatial heterogeneity better. It was observed that the salinity was high in Deep Bay (north-western part of Hong Kong) which might be due to the industrial waste disposal, whereas the salinity was estimated to be constant (32 practical salinity units) towards the open sea.

  3. An iteratively reweighted least-squares approach to adaptive robust adjustment of parameters in linear regression models with autoregressive and t-distributed deviations

    Science.gov (United States)

    Kargoll, Boris; Omidalizarandi, Mohammad; Loth, Ina; Paffenholz, Jens-André; Alkhatib, Hamza

    2018-03-01

    In this paper, we investigate a linear regression time series model of possibly outlier-afflicted observations and autocorrelated random deviations. This colored noise is represented by a covariance-stationary autoregressive (AR) process, in which the independent error components follow a scaled (Student's) t-distribution. This error model allows for the stochastic modeling of multiple outliers and for an adaptive robust maximum likelihood (ML) estimation of the unknown regression and AR coefficients, the scale parameter, and the degree of freedom of the t-distribution. This approach is meant to be an extension of known estimators, which tend to focus only on the regression model, or on the AR error model, or on normally distributed errors. For the purpose of ML estimation, we derive an expectation conditional maximization either algorithm, which leads to an easy-to-implement version of iteratively reweighted least squares. The estimation performance of the algorithm is evaluated via Monte Carlo simulations for a Fourier as well as a spline model in connection with AR colored noise models of different orders and with three different sampling distributions generating the white noise components. We apply the algorithm to a vibration dataset recorded by a high-accuracy, single-axis accelerometer, focusing on the evaluation of the estimated AR colored noise model.

  4. 3D Indoor Building Environment Reconstruction using Least Square Adjustment, Polynomial Kernel, Interval Analysis and Homotopy Continuation

    Directory of Open Access Journals (Sweden)

    A. Jamali

    2016-10-01

    Full Text Available Nowadays, municipalities intend to have 3D city models for facility management, disaster management and architectural planning. Indoor models can be reconstructed from construction plans but sometimes, they are not available or very often, they differ from ‘as-built’ plans. In this case, the buildings and their rooms must be surveyed. One of the most utilized methods of indoor surveying is laser scanning. The laser scanning method allows taking accurate and detailed measurements. However, Terrestrial Laser Scanner is costly and time consuming. In this paper, several techniques for indoor 3D building data acquisition have been investigated. For reducing the time and cost of indoor building data acquisition process, the Trimble LaserAce 1000 range finder is used. The proposed approache use relatively cheap equipment: a light Laser Rangefinder which appear to be feasible, but it needs to be tested to see if the observation accuracy is sufficient for the 3D building modelling. The accuracy of the rangefinder is evaluated and a simple spatial model is reconstructed from real data. This technique is rapid (it requires a shorter time as compared to others, but the results show inconsistencies in horizontal angles for short distances in indoor environments. The range finder horizontal angle sensor was calibrated using a least square adjustment algorithm, a polynomial kernel, interval analysis and homotopy continuation.

  5. [External therapy of plasma cell mastitis by jiuyi powder using partial least-squares discriminant analysis: a safety analysis].

    Science.gov (United States)

    Ye, Mei-na; Yang, Ming; Cheng, Yi-qin; Wang, Bing; Zhu, Ying; Xia, Ya-ru; Meng, Tian; Chen, Hao; Chen, Li-ying; Cheng, Hong-feng

    2015-04-01

    To evaluate the safety and the clinical value of external use of jiuyi Powder (JP) in treating plasma cell mastitis using partial least-squares discriminant analysis (PLSDA). Totally 50 patients with plasma cell mastitis treated by external use of JP were observed and biochemical examinations of blood and urine detected before application, at day 4 after application, at day 1 and 14 after discontinuation. Blood mercury and urinary mercury were detected before application, at day 1, 4, and 7 after application, at day 1 and 14 after discontinuation. Urinary mercury was also detected at 28 after discontinuation and 3 months after discontinuation. The information of wound, days of external application and the total dosage of external application were recorded before application, at day 1, 4, and 7 after application, as well as at day 1 after discontinuation. Then a discriminant model covering potential safety factors was set up by PLSDA after screening safety indices with important effects. The applicability of the model was assessed using area under ROC curve. Potential safety factors were assessed using variable importance in the projection (VIP). Urinary β2-microglobulin (β2-MG), urinary N-acetyl-β-D-glucosaminidase (NAG), 24 h urinary protein, and urinary α1-microglobulin (α1-MG) were greatly affected by external use of JP in treating plasma cell mastitis. The accuracy rate of PLSDA discriminate model was 74. 00%. The sensitivity, specificity, and the area under ROC curve was 0. 7826, 0. 7037, and 0. 8084, respectively. Three factors with greater effect on the potential safety were screened as follows: pre-application volume of the sore cavity, days of external application, and the total dosage of external application. PLSDA method could be used in analyzing bioinformation of clinical Chinese medicine. Urinary β2-MG and urinary NAG were two main safety monitoring indices. Days of external application and the total dosage of external application were main

  6. Least median of squares and iteratively re-weighted least squares as robust linear regression methods for fluorimetric determination of α-lipoic acid in capsules in ideal and non-ideal cases of linearity.

    Science.gov (United States)

    Korany, Mohamed A; Gazy, Azza A; Khamis, Essam F; Ragab, Marwa A A; Kamal, Miranda F

    2018-03-26

    This study outlines two robust regression approaches, namely least median of squares (LMS) and iteratively re-weighted least squares (IRLS) to investigate their application in instrument analysis of nutraceuticals (that is, fluorescence quenching of merbromin reagent upon lipoic acid addition). These robust regression methods were used to calculate calibration data from the fluorescence quenching reaction (∆F and F-ratio) under ideal or non-ideal linearity conditions. For each condition, data were treated using three regression fittings: Ordinary Least Squares (OLS), LMS and IRLS. Assessment of linearity, limits of detection (LOD) and quantitation (LOQ), accuracy and precision were carefully studied for each condition. LMS and IRLS regression line fittings showed significant improvement in correlation coefficients and all regression parameters for both methods and both conditions. In the ideal linearity condition, the intercept and slope changed insignificantly, but a dramatic change was observed for the non-ideal condition and linearity intercept. Under both linearity conditions, LOD and LOQ values after the robust regression line fitting of data were lower than those obtained before data treatment. The results obtained after statistical treatment indicated that the linearity ranges for drug determination could be expanded to lower limits of quantitation by enhancing the regression equation parameters after data treatment. Analysis results for lipoic acid in capsules, using both fluorimetric methods, treated by parametric OLS and after treatment by robust LMS and IRLS were compared for both linearity conditions. Copyright © 2018 John Wiley & Sons, Ltd.

  7. Total least squares for anomalous change detection

    Science.gov (United States)

    Theiler, James; Matsekh, Anna M.

    2010-04-01

    A family of subtraction-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 TLSQbased 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 special cases of it are equivalent to canonical correlation analysis and optimized covariance equalization. What whitened TLSQ offers is a generalization of these algorithms with the potential for better performance.

  8. Correlation between the plasma characteristics and the surface chemistry of plasma-treated polymers through partial least-squares analysis.

    Science.gov (United States)

    Mavadat, Maryam; Ghasemzadeh-Barvarz, Massoud; Turgeon, Stéphane; Duchesne, Carl; Laroche, Gaétan

    2013-12-23

    We investigated the effect of various plasma parameters (relative density of atomic N and H, plasma temperature, and vibrational temperature) and process conditions (pressure and H2/(N2 + H2) ratio) on the chemical composition of modified poly(tetrafluoroethylene) (PTFE). The plasma parameters were measured by means of near-infrared (NIR) and UV-visible emission spectroscopy with and without actinometry. The process conditions of the N2-H2 microwave discharges were set at various pressures ranging from 100 to 2000 mTorr and H2/(N2+H2) gas mixture ratios between 0 and 0.4. The surface chemical composition of the modified polymers was determined by X-ray photoelectron spectroscopy (XPS). A mathematical model was constructed using the partial least-squares regression algorithm to correlate the plasma information (process condition and plasma parameters as determined by emission spectroscopy) with the modified surface characteristics. To construct the model, a set of data input variables containing process conditions and plasma parameters were generated, as well as a response matrix containing the surface composition of the polymer. This model was used to predict the composition of PTFE surfaces subjected to N2-H2 plasma treatment. Contrary to what is generally accepted in the literature, the present data demonstrate that hydrogen is not directly involved in the defluorination of the surface but rather produces atomic nitrogen and/or NH radicals that are shown to be at the origin of fluorine atom removal from the polymer surface. The results show that process conditions alone do not suffice in predicting the surface chemical composition and that the plasma characteristics, which cannot be easily correlated with these conditions, should be considered. Process optimization and control would benefit from plasma diagnostics, particularly infrared emission spectroscopy.

  9. Application of Fourier transform infrared spectroscopy and orthogonal projections to latent structures/partial least squares regression for estimation of procyanidins average degree of polymerisation.

    Science.gov (United States)

    Passos, Cláudia P; Cardoso, Susana M; Barros, António S; Silva, Carlos M; Coimbra, Manuel A

    2010-02-28

    Fourier transform infrared (FTIR) spectroscopy has being emphasised as a widespread technique in the quick assess of food components. In this work, procyanidins were extracted with methanol and acetone/water from the seeds of white and red grape varieties. A fractionation by graded methanol/chloroform precipitations allowed to obtain 26 samples that were characterised using thiolysis as pre-treatment followed by HPLC-UV and MS detection. The average degree of polymerisation (DPn) of the procyanidins in the samples ranged from 2 to 11 flavan-3-ol residues. FTIR spectroscopy within the wavenumbers region of 1800-700 cm(-1) allowed to build a partial least squares (PLS1) regression model with 8 latent variables (LVs) for the estimation of the DPn, giving a RMSECV of 11.7%, with a R(2) of 0.91 and a RMSEP of 2.58. The application of orthogonal projection to latent structures (O-PLS1) clarifies the interpretation of the regression model vectors. Moreover, the O-PLS procedure has removed 88% of non-correlated variations with the DPn, allowing to relate the increase of the absorbance peaks at 1203 and 1099 cm(-1) with the increase of the DPn due to the higher proportion of substitutions in the aromatic ring of the polymerised procyanidin molecules. Copyright 2009 Elsevier B.V. All rights reserved.

  10. Two-step superresolution approach for surveillance face image through radial basis function-partial least squares regression and locality-induced sparse representation

    Science.gov (United States)

    Jiang, Junjun; Hu, Ruimin; Han, Zhen; Wang, Zhongyuan; Chen, Jun

    2013-10-01

    Face superresolution (SR), or face hallucination, refers to the technique of generating a high-resolution (HR) face image from a low-resolution (LR) one with the help of a set of training examples. It aims at transcending the limitations of electronic imaging systems. Applications of face SR include video surveillance, in which the individual of interest is often far from cameras. A two-step method is proposed to infer a high-quality and HR face image from a low-quality and LR observation. First, we establish the nonlinear relationship between LR face images and HR ones, according to radial basis function and partial least squares (RBF-PLS) regression, to transform the LR face into the global face space. Then, a locality-induced sparse representation (LiSR) approach is presented to enhance the local facial details once all the global faces for each LR training face are constructed. A comparison of some state-of-the-art SR methods shows the superiority of the proposed two-step approach, RBF-PLS global face regression followed by LiSR-based local patch reconstruction. Experiments also demonstrate the effectiveness under both simulation conditions and some real conditions.

  11. Prediction of retention indices for frequently reported compounds of plant essential oils using multiple linear regression, partial least squares, and support vector machine.

    Science.gov (United States)

    Yan, Jun; Huang, Jian-Hua; He, Min; Lu, Hong-Bing; Yang, Rui; Kong, Bo; Xu, Qing-Song; Liang, Yi-Zeng

    2013-08-01

    Retention indices for frequently reported compounds of plant essential oils on three different stationary phases were investigated. Multivariate linear regression, partial least squares, and support vector machine combined with a new variable selection approach called random-frog recently proposed by our group, were employed to model quantitative structure-retention relationships. Internal and external validations were performed to ensure the stability and predictive ability. All the three methods could obtain an acceptable model, and the optimal results by support vector machine based on a small number of informative descriptors with the square of correlation coefficient for cross validation, values of 0.9726, 0.9759, and 0.9331 on the dimethylsilicone stationary phase, the dimethylsilicone phase with 5% phenyl groups, and the PEG stationary phase, respectively. The performances of two variable selection approaches, random-frog and genetic algorithm, are compared. The importance of the variables was found to be consistent when estimated from correlation coefficients in multivariate linear regression equations and selection probability in model spaces. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. A novel exploratory chemometric approach to environmental monitorring by combining block clustering with Partial Least Square (PLS) analysis

    Science.gov (United States)

    2013-01-01

    Background Given the serious threats posed to terrestrial ecosystems by industrial contamination, environmental monitoring is a standard procedure used for assessing the current status of an environment or trends in environmental parameters. Measurement of metal concentrations at different trophic levels followed by their statistical analysis using exploratory multivariate methods can provide meaningful information on the status of environmental quality. In this context, the present paper proposes a novel chemometric approach to standard statistical methods by combining the Block clustering with Partial least square (PLS) analysis to investigate the accumulation patterns of metals in anthropized terrestrial ecosystems. The present study focused on copper, zinc, manganese, iron, cobalt, cadmium, nickel, and lead transfer along a soil-plant-snai food chain, and the hepatopancreas of the Roman snail (Helix pomatia) was used as a biological end-point of metal accumulation. Results Block clustering deliniates between the areas exposed to industrial and vehicular contamination. The toxic metals have similar distributions in the nettle leaves and snail hepatopancreas. PLS analysis showed that (1) zinc and copper concentrations at the lower trophic levels are the most important latent factors that contribute to metal accumulation in land snails; (2) cadmium and lead are the main determinants of pollution pattern in areas exposed to industrial contamination; (3) at the sites located near roads lead is the most threatfull metal for terrestrial ecosystems. Conclusion There were three major benefits by applying block clustering with PLS for processing the obtained data: firstly, it helped in grouping sites depending on the type of contamination. Secondly, it was valuable for identifying the latent factors that contribute the most to metal accumulation in land snails. Finally, it optimized the number and type of data that are best for monitoring the status of metallic

  13. A novel exploratory chemometric approach to environmental monitorring by combining block clustering with Partial Least Square (PLS) analysis.

    Science.gov (United States)

    Nica, Dragos V; Bordean, Despina Maria; Pet, Ioan; Pet, Elena; Alda, Simion; Gergen, Iosif

    2013-08-30

    Given the serious threats posed to terrestrial ecosystems by industrial contamination, environmental monitoring is a standard procedure used for assessing the current status of an environment or trends in environmental parameters. Measurement of metal concentrations at different trophic levels followed by their statistical analysis using exploratory multivariate methods can provide meaningful information on the status of environmental quality. In this context, the present paper proposes a novel chemometric approach to standard statistical methods by combining the Block clustering with Partial least square (PLS) analysis to investigate the accumulation patterns of metals in anthropized terrestrial ecosystems. The present study focused on copper, zinc, manganese, iron, cobalt, cadmium, nickel, and lead transfer along a soil-plant-snai food chain, and the hepatopancreas of the Roman snail (Helix pomatia) was used as a biological end-point of metal accumulation. Block clustering deliniates between the areas exposed to industrial and vehicular contamination. The toxic metals have similar distributions in the nettle leaves and snail hepatopancreas. PLS analysis showed that (1) zinc and copper concentrations at the lower trophic levels are the most important latent factors that contribute to metal accumulation in land snails; (2) cadmium and lead are the main determinants of pollution pattern in areas exposed to industrial contamination; (3) at the sites located near roads lead is the most threatfull metal for terrestrial ecosystems. There were three major benefits by applying block clustering with PLS for processing the obtained data: firstly, it helped in grouping sites depending on the type of contamination. Secondly, it was valuable for identifying the latent factors that contribute the most to metal accumulation in land snails. Finally, it optimized the number and type of data that are best for monitoring the status of metallic contamination in terrestrial ecosystems

  14. Electrospray ionization mass spectrometry and partial least squares discriminant analysis applied to the quality control of olive oil.

    Science.gov (United States)

    Alves, Junia O; Botelho, Bruno G; Sena, Marcelo M; Augusti, Rodinei

    2013-10-01

    Direct infusion electrospray ionization mass spectrometry in the positive ion mode [ESI(+)-MS] is used to obtain fingerprints of aqueous-methanolic extracts of two types of olive oils, extra virgin (EV) and ordinary (OR), as well as of samples of EV olive oil adulterated by the addition of OR olive oil and other edible oils: corn (CO), sunflower (SF), soybean (SO) and canola (CA). The MS data is treated by the partial least squares discriminant analysis (PLS-DA) protocol aiming at discriminating the above-mentioned classes formed by the genuine olive oils, EV (1) and OR (2), as well as the EV adulterated samples, i.e. EV/SO (3), EV/CO (4), EV/SF (5), EV/CA (6) and EV/OR (7). The PLS-DA model employed is built with 190 and 70 samples for the training and test sets, respectively. For all classes (1-7), EV and OR olive oils as well as the adulterated samples (in a proportion varying from 0.5 to 20.0% w/w) are properly classified. The developed methodology required no ions identification and demonstrated to be fast, as each measurement lasted about 3 min including the extraction step and MS analysis, and reliable, because high sensitivities (rate of true positives) and specificities (rate of true negatives) were achieved. Finally, it can be envisaged that this approach has potential to be applied in quality control of EV olive oils. Copyright © 2013 John Wiley & Sons, Ltd.

  15. A comparison of least squares linear regression and measurement error modeling of warm/cold multipole correlation in SSC prototype dipole magnets

    International Nuclear Information System (INIS)

    Pollock, D.; Kim, K.; Gunst, R.; Schucany, W.

    1993-05-01

    Linear estimation of cold magnetic field quality based on warm multipole measurements is being considered as a quality control method for SSC production magnet acceptance. To investigate prediction uncertainties associated with such an approach, axial-scan (Z-scan) magnetic measurements from SSC Prototype Collider Dipole Magnets (CDM's) have been studied. This paper presents a preliminary evaluation of the explanatory ability of warm measurement multipole variation on the prediction of cold magnet multipoles. Two linear estimation methods are presented: least-squares regression, which uses the assumption of fixed independent variable (xi) observations, and the measurement error model, which includes measurement error in the xi's. The influence of warm multipole measurement errors on predicted cold magnet multipole averages is considered. MSD QA is studying warm/cold correlation to answer several magnet quality control questions. How well do warm measurements predict cold (2kA) multipoles? Does sampling error significantly influence estimates of the linear coefficients (slope, intercept and residual standard error)? Is estimation error for the predicted cold magnet average small compared to typical variation along the Z-Axis? What fraction of the multipole RMS tolerance is accounted for by individual magnet prediction uncertainty?

  16. Application of least square support vector machine and multivariate adaptive regression spline models in long term prediction of river water pollution

    Science.gov (United States)

    Kisi, Ozgur; Parmar, Kulwinder Singh

    2016-03-01

    This study investigates the accuracy of least square support vector machine (LSSVM), multivariate adaptive regression splines (MARS) and M5 model tree (M5Tree) in modeling river water pollution. Various combinations of water quality parameters, Free Ammonia (AMM), Total Kjeldahl Nitrogen (TKN), Water Temperature (WT), Total Coliform (TC), Fecal Coliform (FC) and Potential of Hydrogen (pH) monitored at Nizamuddin, Delhi Yamuna River in India were used as inputs to the applied models. Results indicated that the LSSVM and MARS models had almost same accuracy and they performed better than the M5Tree model in modeling monthly chemical oxygen demand (COD). The average root mean square error (RMSE) of the LSSVM and M5Tree models was decreased by 1.47% and 19.1% using MARS model, respectively. Adding TC input to the models did not increase their accuracy in modeling COD while adding FC and pH inputs to the models generally decreased the accuracy. The overall results indicated that the MARS and LSSVM models could be successfully used in estimating monthly river water pollution level by using AMM, TKN and WT parameters as inputs.

  17. Prediction of octanol-water partition coefficients of organic compounds by multiple linear regression, partial least squares, and artificial neural network.

    Science.gov (United States)

    Golmohammadi, Hassan

    2009-11-30

    A quantitative structure-property relationship (QSPR) study was performed to develop models those relate the structure of 141 organic compounds to their octanol-water partition coefficients (log P(o/w)). A genetic algorithm was applied as a variable selection tool. Modeling of log P(o/w) of these compounds as a function of theoretically derived descriptors was established by multiple linear regression (MLR), partial least squares (PLS), and artificial neural network (ANN). The best selected descriptors that appear in the models are: atomic charge weighted partial positively charged surface area (PPSA-3), fractional atomic charge weighted partial positive surface area (FPSA-3), minimum atomic partial charge (Qmin), molecular volume (MV), total dipole moment of molecule (mu), maximum antibonding contribution of a molecule orbital in the molecule (MAC), and maximum free valency of a C atom in the molecule (MFV). The result obtained showed the ability of developed artificial neural network to prediction of partition coefficients of organic compounds. Also, the results revealed the superiority of ANN over the MLR and PLS models. Copyright 2009 Wiley Periodicals, Inc.

  18. The comparison of partial least squares and principal component regression in simultaneous spectrophotometric determination of ascorbic acid, dopamine and uric acid in real samples

    Directory of Open Access Journals (Sweden)

    Habiboallah Khajehsharifi

    2017-05-01

    Full Text Available Partial least squares (PLS1 and principal component regression (PCR are two multivariate calibration methods that allow simultaneous determination of several analytes in spite of their overlapping spectra. In this research, a spectrophotometric method using PLS1 is proposed for the simultaneous determination of ascorbic acid (AA, dopamine (DA and uric acid (UA. The linear concentration ranges for AA, DA and UA were 1.76–47.55, 0.57–22.76 and 1.68–28.58 (in μg mL−1, respectively. However, PLS1 and PCR were applied to design calibration set based on absorption spectra in the 250–320 nm range for 36 different mixtures of AA, DA and UA, in all cases, the PLS1 calibration method showed more quantitative prediction ability than PCR method. Cross validation method was used to select the optimum number of principal components (NPC. The NPC for AA, DA and UA was found to be 4 by PLS1 and 5, 12, 8 by PCR. Prediction error sum of squares (PRESS of AA, DA and UA were 1.2461, 1.1144, 2.3104 for PLS1 and 11.0563, 1.3819, 4.0956 for PCR, respectively. Satisfactory results were achieved for the simultaneous determination of AA, DA and UA in some real samples such as human urine, serum and pharmaceutical formulations.

  19. Measurement of food colour in L*a*b* units from RGB digital image using least squares support vector machine regression

    Directory of Open Access Journals (Sweden)

    Roberto Romaniello

    2015-12-01

    Full Text Available The aim of this work is to evaluate the potential of least squares support vector machine (LS-SVM regression to develop an efficient method to measure the colour of food materials in L*a*b* units by means of a computer vision systems (CVS. A laboratory CVS, based on colour digital camera (CDC, was implemented and three LS-SVM models were trained and validated, one for each output variables (L*, a*, and b* required by this problem, using the RGB signals generated by the CDC as input variables to these models. The colour target-based approach was used to camera characterization and a standard reference target of 242 colour samples was acquired using the CVS and a colorimeter. This data set was split in two sets of equal sizes, for training and validating the LS-SVM models. An effective two-stage grid search process on the parameters space was performed in MATLAB to tune the regularization parameters γ and the kernel parameters σ2 of the three LS-SVM models. A 3-8-3 multilayer feed-forward neural network (MFNN, according to the research conducted by León et al. (2006, was also trained in order to compare its performance with those of LS-SVM models. The LS-SVM models developed in this research have been shown better generalization capability then the MFNN, allowed to obtain high correlations between L*a*b* data acquired using the colorimeter and the corresponding data obtained by transformation of the RGB data acquired by the CVS. In particular, for the validation set, R2 values equal to 0.9989, 0.9987, and 0.9994 for L*, a* and b* parameters were obtained. The root mean square error values were 0.6443, 0.3226, and 0.2702 for L*, a*, and b* respectively, and the average of colour differences ΔEab was 0.8232±0.5033 units. Thus, LS-SVM regression seems to be a useful tool to measurement of food colour using a low cost CVS.

  20. Application of transmission infrared spectroscopy and partial least squares regression to predict immunoglobulin G concentration in dairy and beef cow colostrum.

    Science.gov (United States)

    Elsohaby, Ibrahim; Windeyer, M Claire; Haines, Deborah M; Homerosky, Elizabeth R; Pearson, Jennifer M; McClure, J Trenton; Keefe, Greg P

    2018-03-06

    The objective of this study was to explore the potential of transmission infrared (TIR) spectroscopy in combination with partial least squares regression (PLSR) for quantification of dairy and beef cow colostral immunoglobulin G (IgG) concentration and assessment of colostrum quality. A total of 430 colostrum samples were collected from dairy (n = 235) and beef (n = 195) cows and tested by a radial immunodiffusion (RID) assay and TIR spectroscopy. Colostral IgG concentrations obtained by the RID assay were linked to the preprocessed spectra and divided into combined and prediction data sets. Three PLSR calibration models were built: one for the dairy cow colostrum only, the second for beef cow colostrum only, and the third for the merged dairy and beef cow colostrum. The predictive performance of each model was evaluated separately using the independent prediction data set. The Pearson correlation coefficients between IgG concentrations as determined by the TIR-based assay and the RID assay were 0.84 for dairy cow colostrum, 0.88 for beef cow colostrum, and 0.92 for the merged set of dairy and beef cow colostrum. The average of the differences between colostral IgG concentrations obtained by the RID- and TIR-based assays were -3.5, 2.7, and 1.4 g/L for dairy, beef, and merged colostrum samples, respectively. Further, the average relative error of the colostral IgG predicted by the TIR spectroscopy from the RID assay was 5% for dairy cow, 1.2% for beef cow, and 0.8% for the merged data set. The average intra-assay CV% of the IgG concentration predicted by the TIR-based method were 3.2%, 2.5%, and 6.9% for dairy cow, beef cow, and merged data set, respectively.The utility of TIR method for assessment of colostrum quality was evaluated using the entire data set and showed that TIR spectroscopy accurately identified the quality status of 91% of dairy cow colostrum, 95% of beef cow colostrum, and 89% and 93% of the merged dairy and beef cow colostrum samples

  1. Numerical Analysis of the Reaction-diffusion Equation for Soluble Starch and Dextrin as Substrates of Immobilized Amyloglucosidase in a Porous Support by Using Least Square Method

    Directory of Open Access Journals (Sweden)

    Ali Izadi

    2015-10-01

    Full Text Available In this study, substrates concentration profile has been studied in a porous matrix containing immobilized amyloglucosidase for glucose production. This analysis has been performed by using of an analytical method called Least Square Method and results have been compared with numerical solution. Effects of effective diffusivity (, Michael's constant (, maximum reaction rate ( and initial substrate concentration ( are studied on Soluble Starch and Dextrin concentration in the spherical support. Outcomes reveal that Least Square Method has an excellent agreement with numerical solution and in the center of support, substrate concentration is minimum and increasing of effective diffusivity and Michael's constant reduce the Soluble Starch and Dextrin profile gradient.

  2. Sensitivity equation for quantitative analysis with multivariate curve resolution-alternating least-squares: theoretical and experimental approach.

    Science.gov (United States)

    Bauza, María C; Ibañez, Gabriela A; Tauler, Romà; Olivieri, Alejandro C

    2012-10-16

    A new equation is derived for estimating the sensitivity when the multivariate curve resolution-alternating least-squares (MCR-ALS) method is applied to second-order multivariate calibration data. The validity of the expression is substantiated by extensive Monte Carlo noise addition simulations. The multivariate selectivity can be derived from the new sensitivity expression. Other important figures of merit, such as limit of detection, limit of quantitation, and concentration uncertainty of MCR-ALS quantitative estimations can be easily estimated from the proposed sensitivity expression and the instrumental noise. An experimental example involving the determination of an analyte in the presence of uncalibrated interfering agents is described in detail, involving second-order time-decaying sensitized lanthanide luminescence excitation spectra. The estimated figures of merit are reasonably correlated with the analytical features of the analyzed experimental system.

  3. Economic impact due to Cimanuk river flood disaster in Garut district using Cobb-Douglas analysis with least square method

    Science.gov (United States)

    Bestari, T. A. S.; Supian, S.; Purwani, S.

    2018-03-01

    Cimanuk River, Garut District, West Java which have upper course in Papandayan Mountain have an important purpose in dialy living of Garut people as a water source. But in 2016 flash flood in this river was hitted and there was 26 peple dead and 23 peole gone. Flash flood which hitted last year make the settlement almost align with the ground, soaking school and hospital. BPLHD Jawa Barat saw this condition as a disaster which coused by distroyed upper course of Cimanuk River. Flash Flood which happened on the 2016 had ever made economic sector paralized. Least square method selected to analyze economic condition in residents affected post disaster, after the mathematical equations was determined by Cobb Douglas Method. By searching proportion value of the damage, and the result expected became a view to the stakeholder to know which sector that become a worse and be able to make a priority in development

  4. FPGA-based electrocardiography (ECG signal analysis system using least-square linear phase finite impulse response (FIR filter

    Directory of Open Access Journals (Sweden)

    Mohamed G. Egila

    2016-12-01

    Full Text Available This paper presents a proposed design for analyzing electrocardiography (ECG signals. This methodology employs highpass least-square linear phase Finite Impulse Response (FIR filtering technique to filter out the baseline wander noise embedded in the input ECG signal to the system. Discrete Wavelet Transform (DWT was utilized as a feature extraction methodology to extract the reduced feature set from the input ECG signal. The design uses back propagation neural network classifier to classify the input ECG signal. The system is implemented on Xilinx 3AN-XC3S700AN Field Programming Gate Array (FPGA board. A system simulation has been done. The design is compared with some other designs achieving total accuracy of 97.8%, and achieving reduction in utilizing resources on FPGA implementation.

  5. Boosted regression trees, multivariate adaptive regression splines and their two-step combinations with multiple linear regression or partial least squares to predict blood-brain barrier passage: a case study.

    Science.gov (United States)

    Deconinck, E; Zhang, M H; Petitet, F; Dubus, E; Ijjaali, I; Coomans, D; Vander Heyden, Y

    2008-02-18

    The use of some unconventional non-linear modeling techniques, i.e. classification and regression trees and multivariate adaptive regression splines-based methods, was explored to model the blood-brain barrier (BBB) passage of drugs and drug-like molecules. The data set contains BBB passage values for 299 structural and pharmacological diverse drugs, originating from a structured knowledge-based database. Models were built using boosted regression trees (BRT) and multivariate adaptive regression splines (MARS), as well as their respective combinations with stepwise multiple linear regression (MLR) and partial least squares (PLS) regression in two-step approaches. The best models were obtained using combinations of MARS with either stepwise MLR or PLS. It could be concluded that the use of combinations of a linear with a non-linear modeling technique results in some improved properties compared to the individual linear and non-linear models and that, when the use of such a combination is appropriate, combinations using MARS as non-linear technique should be preferred over those with BRT, due to some serious drawbacks of the BRT approaches.

  6. Quantitative determination of polyphosphate in sediments using Attenuated Total Reflectance-Fourier Transform Infrared (ATR-FTIR) spectroscopy and partial least squares regression.

    Science.gov (United States)

    Khoshmanesh, Aazam; Cook, Perran L M; Wood, Bayden R

    2012-08-21

    Phosphorus (P) is a major cause of eutrophication and subsequent loss of water quality in freshwater ecosystems. A major part of the flux of P to eutrophic lake sediments is organically bound or of biogenic origin. Despite the broad relevance of polyphosphate (Poly-P) in bioremediation and P release processes in the environment, its quantification is not yet well developed for sediment samples. Current methods possess significant disadvantages because of the difficulties associated with using a single extractant to extract a specific P compound without altering others. A fast and reliable method to estimate the quantitative contribution of microorganisms to sediment P release processes is needed, especially when an excessive P accumulation in the form of polyphosphate (Poly-P) occurs. Development of novel approaches for application of emerging spectroscopic techniques to complex environmental matrices such as sediments significantly contributes to the speciation models of P mobilization, biogeochemical nutrient cycling and development of nutrient models. In this study, for the first time Attenuated Total Reflectance-Fourier Transform Infrared (ATR-FTIR) spectroscopy in combination with partial least squares (PLS) was used to quantify Poly-P in sediments. To reduce the high absorption matrix components in sediments such as silica, a physical extraction method was developed to separate sediment biological materials from abiotic particles. The aim was to achieve optimal separation of the biological materials from sediment abiotic particles with minimum chemical change in the sample matrix prior to ATR-FTIR analysis. Using a calibration set of 60 samples for the PLS prediction models in the Poly-P concentration range of 0-1 mg g(-1) d.w. (dry weight of sediment) (R(2) = 0.984 and root mean square error of prediction RMSEP = 0.041 at Factor-1) Poly-P could be detected at less than 50 μg g(-l) d.w. Using this technique, there is no solvent extraction or chemical

  7. A Local Weighted Nearest Neighbor Algorithm and a Weighted and Constrained Least-Squared Method for Mixed Odor Analysis by Electronic Nose Systems

    Directory of Open Access Journals (Sweden)

    Jyuo-Min Shyu

    2010-11-01

    Full Text Available A great deal of work has been done to develop techniques for odor analysis by electronic nose systems. These analyses mostly focus on identifying a particular odor by comparing with a known odor dataset. However, in many situations, it would be more practical if each individual odorant could be determined directly. This paper proposes two methods for such odor components analysis for electronic nose systems. First, a K-nearest neighbor (KNN-based local weighted nearest neighbor (LWNN algorithm is proposed to determine the components of an odor. According to the component analysis, the odor training data is firstly categorized into several groups, each of which is represented by its centroid. The examined odor is then classified as the class of the nearest centroid. The distance between the examined odor and the centroid is calculated based on a weighting scheme, which captures the local structure of each predefined group. To further determine the concentration of each component, odor models are built by regressions. Then, a weighted and constrained least-squares (WCLS method is proposed to estimate the component concentrations. Experiments were carried out to assess the effectiveness of the proposed methods. The LWNN algorithm is able to classify mixed odors with different mixing ratios, while the WCLS method can provide good estimates on component concentrations.

  8. Quantitative Analysis of Adulterations in Oat Flour by FT-NIR Spectroscopy, Incomplete Unbalanced Randomized Block Design, and Partial Least Squares

    Directory of Open Access Journals (Sweden)

    Ning Wang

    2014-01-01

    Full Text Available This paper developed a rapid and nondestructive method for quantitative analysis of a cheaper adulterant (wheat flour in oat flour by NIR spectroscopy and chemometrics. Reflectance FT-NIR spectra in the range of 4000 to 12000 cm−1 of 300 oat flour objects adulterated with wheat flour were measured. The doping levels of wheat flour ranged from 5% to 50% (w/w. To ensure the generalization performance of the method, both the oat and the wheat flour samples were collected from different producing areas and an incomplete unbalanced randomized block (IURB design was performed to include the significant variations that may be encountered in future samples. Partial least squares regression (PLSR was used to develop calibration models for predicting the levels of wheat flour. Different preprocessing methods including smoothing, taking second-order derivative (D2, and standard normal variate (SNV transformation were investigated to improve the model accuracy of PLS. The root mean squared error of Monte Carlo cross-validation (RMSEMCCV and root mean squared error of prediction (RMSEP were 1.921 and 1.975 (%, w/w by D2-PLS, respectively. The results indicate that NIR and chemometrics can provide a rapid method for quantitative analysis of wheat flour in oat flour.

  9. Selecting the correct weighting factors for linear and quadratic calibration curves with least-squares regression algorithm in bioanalytical LC-MS/MS assays and impacts of using incorrect weighting factors on curve stability, data quality, and assay performance.

    Science.gov (United States)

    Gu, Huidong; Liu, Guowen; Wang, Jian; Aubry, Anne-Françoise; Arnold, Mark E

    2014-09-16

    A simple procedure for selecting the correct weighting factors for linear and quadratic calibration curves with least-squares regression algorithm in bioanalytical LC-MS/MS assays is reported. The correct weighting factor is determined by the relationship between the standard deviation of instrument responses (σ) and the concentrations (x). The weighting factor of 1, 1/x, or 1/x(2) should be selected if, over the entire concentration range, σ is a constant, σ(2) is proportional to x, or σ is proportional to x, respectively. For the first time, we demonstrated with detailed scientific reasoning, solid historical data, and convincing justification that 1/x(2) should always be used as the weighting factor for all bioanalytical LC-MS/MS assays. The impacts of using incorrect weighting factors on curve stability, data quality, and assay performance were thoroughly investigated. It was found that the most stable curve could be obtained when the correct weighting factor was used, whereas other curves using incorrect weighting factors were unstable. It was also found that there was a very insignificant impact on the concentrations reported with calibration curves using incorrect weighting factors as the concentrations were always reported with the passing curves which actually overlapped with or were very close to the curves using the correct weighting factor. However, the use of incorrect weighting factors did impact the assay performance significantly. Finally, the difference between the weighting factors of 1/x(2) and 1/y(2) was discussed. All of the findings can be generalized and applied into other quantitative analysis techniques using calibration curves with weighted least-squares regression algorithm.

  10. Time Scale in Least Square Method

    Directory of Open Access Journals (Sweden)

    Özgür Yeniay

    2014-01-01

    Full Text Available Study of dynamic equations in time scale is a new area in mathematics. Time scale tries to build a bridge between real numbers and integers. Two derivatives in time scale have been introduced and called as delta and nabla derivative. Delta derivative concept is defined as forward direction, and nabla derivative concept is defined as backward direction. Within the scope of this study, we consider the method of obtaining parameters of regression equation of integer values through time scale. Therefore, we implemented least squares method according to derivative definition of time scale and obtained coefficients related to the model. Here, there exist two coefficients originating from forward and backward jump operators relevant to the same model, which are different from each other. Occurrence of such a situation is equal to total number of values of vertical deviation between regression equations and observation values of forward and backward jump operators divided by two. We also estimated coefficients for the model using ordinary least squares method. As a result, we made an introduction to least squares method on time scale. We think that time scale theory would be a new vision in least square especially when assumptions of linear regression are violated.

  11. Principal component directed partial least squares analysis for combining nuclear magnetic resonance and mass spectrometry data in metabolomics: Application to the detection of breast cancer

    International Nuclear Information System (INIS)

    Gu Haiwei; Pan Zhengzheng; Xi Bowei; Asiago, Vincent; Musselman, Brian; Raftery, Daniel

    2011-01-01

    Nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS) are the two most commonly used analytical tools in metabolomics, and their complementary nature makes the combination particularly attractive. A combined analytical approach can improve the potential for providing reliable methods to detect metabolic profile alterations in biofluids or tissues caused by disease, toxicity, etc. In this paper, 1 H NMR spectroscopy and direct analysis in real time (DART)-MS were used for the metabolomics analysis of serum samples from breast cancer patients and healthy controls. Principal component analysis (PCA) of the NMR data showed that the first principal component (PC1) scores could be used to separate cancer from normal samples. However, no such obvious clustering could be observed in the PCA score plot of DART-MS data, even though DART-MS can provide a rich and informative metabolic profile. Using a modified multivariate statistical approach, the DART-MS data were then reevaluated by orthogonal signal correction (OSC) pretreated partial least squares (PLS), in which the Y matrix in the regression was set to the PC1 score values from the NMR data analysis. This approach, and a similar one using the first latent variable from PLS-DA of the NMR data resulted in a significant improvement of the separation between the disease samples and normals, and a metabolic profile related to breast cancer could be extracted from DART-MS. The new approach allows the disease classification to be expressed on a continuum as opposed to a binary scale and thus better represents the disease and healthy classifications. An improved metabolic profile obtained by combining MS and NMR by this approach may be useful to achieve more accurate disease detection and gain more insight regarding disease mechanisms and biology.

  12. Principal component directed partial least squares analysis for combining nuclear magnetic resonance and mass spectrometry data in metabolomics: application to the detection of breast cancer.

    Science.gov (United States)

    Gu, Haiwei; Pan, Zhengzheng; Xi, Bowei; Asiago, Vincent; Musselman, Brian; Raftery, Daniel

    2011-02-07

    Nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS) are the two most commonly used analytical tools in metabolomics, and their complementary nature makes the combination particularly attractive. A combined analytical approach can improve the potential for providing reliable methods to detect metabolic profile alterations in biofluids or tissues caused by disease, toxicity, etc. In this paper, (1)H NMR spectroscopy and direct analysis in real time (DART)-MS were used for the metabolomics analysis of serum samples from breast cancer patients and healthy controls. Principal component analysis (PCA) of the NMR data showed that the first principal component (PC1) scores could be used to separate cancer from normal samples. However, no such obvious clustering could be observed in the PCA score plot of DART-MS data, even though DART-MS can provide a rich and informative metabolic profile. Using a modified multivariate statistical approach, the DART-MS data were then reevaluated by orthogonal signal correction (OSC) pretreated partial least squares (PLS), in which the Y matrix in the regression was set to the PC1 score values from the NMR data analysis. This approach, and a similar one using the first latent variable from PLS-DA of the NMR data resulted in a significant improvement of the separation between the disease samples and normals, and a metabolic profile related to breast cancer could be extracted from DART-MS. The new approach allows the disease classification to be expressed on a continuum as opposed to a binary scale and thus better represents the disease and healthy classifications. An improved metabolic profile obtained by combining MS and NMR by this approach may be useful to achieve more accurate disease detection and gain more insight regarding disease mechanisms and biology. Copyright © 2010 Elsevier B.V. All rights reserved.

  13. Comparison of least-squares vs. maximum likelihood estimation for standard spectrum technique of β−γ coincidence spectrum analysis

    International Nuclear Information System (INIS)

    Lowrey, Justin D.; Biegalski, Steven R.F.

    2012-01-01

    The spectrum deconvolution analysis tool (SDAT) software code was written and tested at The University of Texas at Austin utilizing the standard spectrum technique to determine activity levels of Xe-131m, Xe-133m, Xe-133, and Xe-135 in β–γ coincidence spectra. SDAT was originally written to utilize the method of least-squares to calculate the activity of each radionuclide component in the spectrum. Recently, maximum likelihood estimation was also incorporated into the SDAT tool. This is a robust statistical technique to determine the parameters that maximize the Poisson distribution likelihood function of the sample data. In this case it is used to parameterize the activity level of each of the radioxenon components in the spectra. A new test dataset was constructed utilizing Xe-131m placed on a Xe-133 background to compare the robustness of the least-squares and maximum likelihood estimation methods for low counting statistics data. The Xe-131m spectra were collected independently from the Xe-133 spectra and added to generate the spectra in the test dataset. The true independent counts of Xe-131m and Xe-133 are known, as they were calculated before the spectra were added together. Spectra with both high and low counting statistics are analyzed. Studies are also performed by analyzing only the 30 keV X-ray region of the β–γ coincidence spectra. Results show that maximum likelihood estimation slightly outperforms least-squares for low counting statistics data.

  14. Predicting blood β-hydroxybutyrate using milk Fourier transform infrared spectrum, milk composition, and producer-reported variables with multiple linear regression, partial least squares regression, and artificial neural network.

    Science.gov (United States)

    Pralle, R S; Weigel, K W; White, H M

    2018-05-01

    Prediction of postpartum hyperketonemia (HYK) using Fourier transform infrared (FTIR) spectrometry analysis could be a practical diagnostic option for farms because these data are now available from routine milk analysis during Dairy Herd Improvement testing. The objectives of this study were to (1) develop and evaluate blood β-hydroxybutyrate (BHB) prediction models using multivariate linear regression (MLR), partial least squares regression (PLS), and artificial neural network (ANN) methods and (2) evaluate whether milk FTIR spectrum (mFTIR)-based models are improved with the inclusion of test-day variables (mTest; milk composition and producer-reported data). Paired blood and milk samples were collected from multiparous cows 5 to 18 d postpartum at 3 Wisconsin farms (3,629 observations from 1,013 cows). Blood BHB concentration was determined by a Precision Xtra meter (Abbot Diabetes Care, Alameda, CA), and milk samples were analyzed by a privately owned laboratory (AgSource, Menomonie, WI) for components and FTIR spectrum absorbance. Producer-recorded variables were extracted from farm management software. A blood BHB ≥1.2 mmol/L was considered HYK. The data set was divided into a training set (n = 3,020) and an external testing set (n = 609). Model fitting was implemented with JMP 12 (SAS Institute, Cary, NC). A 5-fold cross-validation was performed on the training data set for the MLR, PLS, and ANN prediction methods, with square root of blood BHB as the dependent variable. Each method was fitted using 3 combinations of variables: mFTIR, mTest, or mTest + mFTIR variables. Models were evaluated based on coefficient of determination, root mean squared error, and area under the receiver operating characteristic curve. Four models (PLS-mTest + mFTIR, ANN-mFTIR, ANN-mTest, and ANN-mTest + mFTIR) were chosen for further evaluation in the testing set after fitting to the full training set. In the cross-validation analysis, model fit was greatest for ANN, followed

  15. Analysis of the stability and accuracy of the discrete least-squares approximation on multivariate polynomial spaces

    KAUST Repository

    Migliorati, Giovanni

    2016-01-01

    We review the main results achieved in the analysis of the stability and accuracy of the discrete leastsquares approximation on multivariate polynomial spaces, with noiseless evaluations at random points, noiseless evaluations at low

  16. Analysis of the stability and accuracy of the discrete least-squares approximation on multivariate polynomial spaces

    KAUST Repository

    Migliorati, Giovanni

    2016-01-05

    We review the main results achieved in the analysis of the stability and accuracy of the discrete leastsquares approximation on multivariate polynomial spaces, with noiseless evaluations at random points, noiseless evaluations at low-discrepancy point sets, and noisy evaluations at random points.

  17. Use of partial least squares discriminant analysis on visible-near infrared multispectral image data to examine germination ability and germ length in spinach seeds

    DEFF Research Database (Denmark)

    Shetty, Nisha; Olesen, Merete Halkjær; Gislum, René

    2012-01-01

    Because of the difficulties in obtaining homogenous germination of spinach seeds for baby leaf production, the possibility of using partial least squares discriminant analysis (PLS-DA) on features extracted from multispectral images of spinach seeds was investigated. The objective has been...... to discriminate between different seed sizes, as well as to predict germination ability and germ length. Images of 300 seeds including small, medium, and large seeds were taken, and the seeds were examined for germination ability and germ length. PLS-DA loadings plots were used to reduce the multidimensional...

  18. Rapid classification of turmeric based on DNA fingerprint by near-infrared spectroscopy combined with moving window partial least squares-discrimination analysis

    International Nuclear Information System (INIS)

    Kasemsumran, Sumaporn; Suttiwijitpukdee, Nattaporn; Keeratinijakal, Vichein

    2017-01-01

    In this research, near-infrared (NIR) spectroscopy in combination with moving window partial least squares-discrimination analysis (MWPLS-DA) was utilized to discriminate the variety of turmeric based on DNA markers, which correlated to the quantity of curcuminoid. Curcuminoid was used as a marker compound in variety identification due to the most pharmacological properties of turmeric possessed from it. MWPLS-DA optimized informative NIR spectral regions for the fitting and prediction to {-1/1}-coded turmeric varieties, indicating variables in the development of latent variables in discrimination analysis. Consequently, MWPLS-DA benefited in the selection of combined informative NIR spectral regions of 1100 – 1260, 1300 – 1500 and 1880 – 2500 nm for classification modeling of turmeric variety with 148 calibration samples, and yielded the results better than that obtained from a partial least squares-discrimination analysis (PLS-DA) model built by using the whole NIR spectral region. An effective and rapid strategy of using NIR in combination with MWPLS-DA provided the best variety identification results of 100% in both specificity and total accuracy for 48 test samples. (author)

  19. A Monte Carlo Library Least Square approach in the Neutron Inelastic-scattering and Thermal-capture Analysis (NISTA) process in bulk coal samples

    Science.gov (United States)

    Reyhancan, Iskender Atilla; Ebrahimi, Alborz; Çolak, Üner; Erduran, M. Nizamettin; Angin, Nergis

    2017-01-01

    A new Monte-Carlo Library Least Square (MCLLS) approach for treating non-linear radiation analysis problem in Neutron Inelastic-scattering and Thermal-capture Analysis (NISTA) was developed. 14 MeV neutrons were produced by a neutron generator via the 3H (2H , n) 4He reaction. The prompt gamma ray spectra from bulk samples of seven different materials were measured by a Bismuth Germanate (BGO) gamma detection system. Polyethylene was used as neutron moderator along with iron and lead as neutron and gamma ray shielding, respectively. The gamma detection system was equipped with a list mode data acquisition system which streams spectroscopy data directly to the computer, event-by-event. A GEANT4 simulation toolkit was used for generating the single-element libraries of all the elements of interest. These libraries were then used in a Linear Library Least Square (LLLS) approach with an unknown experimental sample spectrum to fit it with the calculated elemental libraries. GEANT4 simulation results were also used for the selection of the neutron shielding material.

  20. Quantitative analysis of Fe and Co in Co-substituted magnetite using XPS: The application of non-linear least squares fitting (NLLSF)

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Hongmei, E-mail: hmliu@gig.ac.cn [CAS Key Laboratory of Mineralogy and Metallogeny/Guangdong Provincial Key Laboratory of Mineral Physics and Materials, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou, 510640 (China); Wei, Gaoling [Guangdong Key Laboratory of Agricultural Environment Pollution Integrated Control, Guangdong Institute of Eco-Environmental and Soil Sciences, Guangzhou, 510650 (China); Xu, Zhen [School of Materials Science and Engineering, Central South University, Changsha, 410012 (China); Liu, Peng; Li, Ying [CAS Key Laboratory of Mineralogy and Metallogeny/Guangdong Provincial Key Laboratory of Mineral Physics and Materials, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou, 510640 (China); University of Chinese Academy of Sciences, Beijing, 100049 (China)

    2016-12-15

    Highlights: • XPS and Auger peak overlapping complicates Co-substituted magnetite quantification. • Disrurbance of Auger peaks was eliminated by non-linear least squares fitting. • Fitting greatly improved the accuracy of quantification for Co and Fe. • Catalytic activity of magnetite was enhanced with the increase of Co substitution. - Abstract: Quantitative analysis of Co and Fe using X-ray photoelectron spectroscopy (XPS) is of important for the evaluation of the catalytic ability of Co-substituted magnetite. However, the overlap of XPS peaks and Auger peaks for Co and Fe complicate quantification. In this study, non-linear least squares fitting (NLLSF) was used to calculate the relative Co and Fe contents of a series of synthesized Co-substituted magnetite samples with different Co doping levels. NLLSF separated the XPS peaks of Co 2p and Fe 2p from the Auger peaks of Fe and Co, respectively. Compared with a control group without fitting, the accuracy of quantification of Co and Fe was greatly improved after elimination by NLLSF of the disturbance of Auger peaks. A catalysis study confirmed that the catalytic activity of magnetite was enhanced with the increase of Co substitution. This study confirms the effectiveness and accuracy of the NLLSF method in XPS quantitative calculation of Fe and Co coexisting in a material.

  1. Simultaneous Determination of Iron, Copper and Cobalt in Food Samples by CCD-diode Array Detection-Flow Injection Analysis with Partial Least Squares Calibration Model

    International Nuclear Information System (INIS)

    Mi Jiaping; Li Yuanqian; Zhou Xiaoli; Zheng Bo; Zhou Ying

    2006-01-01

    A flow injection-CCD diode array detection spectrophotometry with partial least squares (PLS) program for simultaneous determination of iron, copper and cobalt in food samples has been established. The method was based on the chromogenic reaction of the three metal ions and 2- (5-Bromo-2-pyridylazo)-5-diethylaminophenol, 5-Br-PADAP in acetic acid - sodium acetate buffer solution (pH5) with Triton X-100 and ascorbic acid. The overlapped spectra of the colored complexes were collected by charge-coupled device (CCD) - diode array detector and the multi-wavelength absorbance data was processed using partial least squares (PLS) algorithm. Optimum reaction conditions and parameters of flow injection analysis were investigated. The samples of tea, sesame, laver, millet, cornmeal, mung bean and soybean powder were determined by the proposed method. The average recoveries of spiked samples were 91.80%∼100.9% for Iron, 92.50%∼108.0% for Copper, 93.00%∼110.5% for Cobalt, respectively with relative standard deviation (R.S.D) of 1.1%∼12.1%. The sampling rate is 45 samples h -1 . The determination results of the food samples were in good agreement between the proposed method and ICP-AES

  2. Simultaneous Determination of Iron, Copper and Cobalt in Food Samples by CCD-diode Array Detection-Flow Injection Analysis with Partial Least Squares Calibration Model

    Energy Technology Data Exchange (ETDEWEB)

    Mi Jiaping; Li Yuanqian; Zhou Xiaoli; Zheng Bo; Zhou Ying [West China School of Public Health, Sichuan University, Chengdu, 610041 (China)

    2006-01-01

    A flow injection-CCD diode array detection spectrophotometry with partial least squares (PLS) program for simultaneous determination of iron, copper and cobalt in food samples has been established. The method was based on the chromogenic reaction of the three metal ions and 2- (5-Bromo-2-pyridylazo)-5-diethylaminophenol, 5-Br-PADAP in acetic acid - sodium acetate buffer solution (pH5) with Triton X-100 and ascorbic acid. The overlapped spectra of the colored complexes were collected by charge-coupled device (CCD) - diode array detector and the multi-wavelength absorbance data was processed using partial least squares (PLS) algorithm. Optimum reaction conditions and parameters of flow injection analysis were investigated. The samples of tea, sesame, laver, millet, cornmeal, mung bean and soybean powder were determined by the proposed method. The average recoveries of spiked samples were 91.80%{approx}100.9% for Iron, 92.50%{approx}108.0% for Copper, 93.00%{approx}110.5% for Cobalt, respectively with relative standard deviation (R.S.D) of 1.1%{approx}12.1%. The sampling rate is 45 samples h{sup -1}. The determination results of the food samples were in good agreement between the proposed method and ICP-AES.

  3. Simultaneous Determination of Iron, Copper and Cobalt in Food Samples by CCD-diode Array Detection-Flow Injection Analysis with Partial Least Squares Calibration Model

    Science.gov (United States)

    Mi, Jiaping; Li, Yuanqian; Zhou, Xiaoli; Zheng, Bo; Zhou, Ying

    2006-01-01

    A flow injection-CCD diode array detection spectrophotometry with partial least squares (PLS) program for simultaneous determination of iron, copper and cobalt in food samples has been established. The method was based on the chromogenic reaction of the three metal ions and 2- (5-Bromo-2-pyridylazo)-5-diethylaminophenol, 5-Br-PADAP in acetic acid - sodium acetate buffer solution (pH5) with Triton X-100 and ascorbic acid. The overlapped spectra of the colored complexes were collected by charge-coupled device (CCD) - diode array detector and the multi-wavelength absorbance data was processed using partial least squares (PLS) algorithm. Optimum reaction conditions and parameters of flow injection analysis were investigated. The samples of tea, sesame, laver, millet, cornmeal, mung bean and soybean powder were determined by the proposed method. The average recoveries of spiked samples were 91.80%~100.9% for Iron, 92.50%~108.0% for Copper, 93.00%~110.5% for Cobalt, respectively with relative standard deviation (R.S.D) of 1.1%~12.1%. The sampling rate is 45 samples h-1. The determination results of the food samples were in good agreement between the proposed method and ICP-AES.

  4. Gene features selection for three-class disease classification via multiple orthogonal partial least square discriminant analysis and S-plot using microarray data.

    Science.gov (United States)

    Yang, Mingxing; Li, Xiumin; Li, Zhibin; Ou, Zhimin; Liu, Ming; Liu, Suhuan; Li, Xuejun; Yang, Shuyu

    2013-01-01

    DNA microarray analysis is characterized by obtaining a large number of gene variables from a small number of observations. Cluster analysis is widely used to analyze DNA microarray data to make classification and diagnosis of disease. Because there are so many irrelevant and insignificant genes in a dataset, a feature selection approach must be employed in data analysis. The performance of cluster analysis of this high-throughput data depends on whether the feature selection approach chooses the most relevant genes associated with disease classes. Here we proposed a new method using multiple Orthogonal Partial Least Squares-Discriminant Analysis (mOPLS-DA) models and S-plots to select the most relevant genes to conduct three-class disease classification and prediction. We tested our method using Golub's leukemia microarray data. For three classes with subtypes, we proposed hierarchical orthogonal partial least squares-discriminant analysis (OPLS-DA) models and S-plots to select features for two main classes and their subtypes. For three classes in parallel, we employed three OPLS-DA models and S-plots to choose marker genes for each class. The power of feature selection to classify and predict three-class disease was evaluated using cluster analysis. Further, the general performance of our method was tested using four public datasets and compared with those of four other feature selection methods. The results revealed that our method effectively selected the most relevant features for disease classification and prediction, and its performance was better than that of the other methods.

  5. Different approaches in Partial Least Squares and Artificial Neural Network models applied for the analysis of a ternary mixture of Amlodipine, Valsartan and Hydrochlorothiazide

    Science.gov (United States)

    Darwish, Hany W.; Hassan, Said A.; Salem, Maissa Y.; El-Zeany, Badr A.

    2014-03-01

    Different chemometric models were applied for the quantitative analysis of Amlodipine (AML), Valsartan (VAL) and Hydrochlorothiazide (HCT) in ternary mixture, namely, Partial Least Squares (PLS) as traditional chemometric model and Artificial Neural Networks (ANN) as advanced model. PLS and ANN were applied with and without variable selection procedure (Genetic Algorithm GA) and data compression procedure (Principal Component Analysis PCA). The chemometric methods applied are PLS-1, GA-PLS, ANN, GA-ANN and PCA-ANN. The methods were used for the quantitative analysis of the drugs in raw materials and pharmaceutical dosage form via handling the UV spectral data. A 3-factor 5-level experimental design was established resulting in 25 mixtures containing different ratios of the drugs. Fifteen mixtures were used as a calibration set and the other ten mixtures were used as validation set to validate the prediction ability of the suggested methods. The validity of the proposed methods was assessed using the standard addition technique.

  6. Simplified neural networks for solving linear least squares and total least squares problems in real time.

    Science.gov (United States)

    Cichocki, A; Unbehauen, R

    1994-01-01

    In this paper a new class of simplified low-cost analog artificial neural networks with on chip adaptive learning algorithms are proposed for solving linear systems of algebraic equations in real time. The proposed learning algorithms for linear least squares (LS), total least squares (TLS) and data least squares (DLS) problems can be considered as modifications and extensions of well known algorithms: the row-action projection-Kaczmarz algorithm and/or the LMS (Adaline) Widrow-Hoff algorithms. The algorithms can be applied to any problem which can be formulated as a linear regression problem. The correctness and high performance of the proposed neural networks are illustrated by extensive computer simulation results.

  7. Multispectral colormapping using penalized least square regression

    DEFF Research Database (Denmark)

    Dissing, Bjørn Skovlund; Carstensen, Jens Michael; Larsen, Rasmus

    2010-01-01

    The authors propose a novel method to map a multispectral image into the device independent color space CIE-XYZ. This method provides a way to visualize multispectral images by predicting colorvalues from spectral values while maintaining interpretability and is tested on a light emitting diode...... that the interpretability improves significantly but comes at the cost of slightly worse predictability....

  8. Application of least squares support vector regression and linear multiple regression for modeling removal of methyl orange onto tin oxide nanoparticles loaded on activated carbon and activated carbon prepared from Pistacia atlantica wood.

    Science.gov (United States)

    Ghaedi, M; Rahimi, Mahmoud Reza; Ghaedi, A M; Tyagi, Inderjeet; Agarwal, Shilpi; Gupta, Vinod Kumar

    2016-01-01

    Two novel and eco friendly adsorbents namely tin oxide nanoparticles loaded on activated carbon (SnO2-NP-AC) and activated carbon prepared from wood tree Pistacia atlantica (AC-PAW) were used for the rapid removal and fast adsorption of methyl orange (MO) from the aqueous phase. The dependency of MO removal with various adsorption influential parameters was well modeled and optimized using multiple linear regressions (MLR) and least squares support vector regression (LSSVR). The optimal parameters for the LSSVR model were found based on γ value of 0.76 and σ(2) of 0.15. For testing the data set, the mean square error (MSE) values of 0.0010 and the coefficient of determination (R(2)) values of 0.976 were obtained for LSSVR model, and the MSE value of 0.0037 and the R(2) value of 0.897 were obtained for the MLR model. The adsorption equilibrium and kinetic data was found to be well fitted and in good agreement with Langmuir isotherm model and second-order equation and intra-particle diffusion models respectively. The small amount of the proposed SnO2-NP-AC and AC-PAW (0.015 g and 0.08 g) is applicable for successful rapid removal of methyl orange (>95%). The maximum adsorption capacity for SnO2-NP-AC and AC-PAW was 250 mg g(-1) and 125 mg g(-1) respectively. Copyright © 2015 Elsevier Inc. All rights reserved.

  9. A least-squares computational ''tool kit''

    International Nuclear Information System (INIS)

    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

  10. The reliability of nonlinear least-squares algorithm for data analysis of neural response activity during sinusoidal rotational stimulation in semicircular canal neurons.

    Science.gov (United States)

    Ren, Pengyu; Li, Bowen; Dong, Shiyao; Chen, Lin; Zhang, Yuelin

    2018-01-01

    Although many mathematical methods were used to analyze the neural activity under sinusoidal stimulation within linear response range in vestibular system, the reliabilities of these methods are still not reported, especially in nonlinear response range. Here we chose nonlinear least-squares algorithm (NLSA) with sinusoidal model to analyze the neural response of semicircular canal neurons (SCNs) during sinusoidal rotational stimulation (SRS) over a nonlinear response range. Our aim was to acquire a reliable mathematical method for data analysis under SRS in vestibular system. Our data indicated that the reliability of this method in an entire SCNs population was quite satisfactory. However, the reliability was strongly negatively depended on the neural discharge regularity. In addition, stimulation parameters were the vital impact factors influencing the reliability. The frequency had a significant negative effect but the amplitude had a conspicuous positive effect on the reliability. Thus, NLSA with sinusoidal model resulted a reliable mathematical tool for data analysis of neural response activity under SRS in vestibular system and more suitable for those under the stimulation with low frequency but high amplitude, suggesting that this method can be used in nonlinear response range. This method broke out of the restriction of neural activity analysis under nonlinear response range and provided a solid foundation for future study in nonlinear response range in vestibular system.

  11. Quantitative analysis of Ni2+/Ni3+ in Li[NixMnyCoz]O2 cathode materials: Non-linear least-squares fitting of XPS spectra

    Science.gov (United States)

    Fu, Zewei; Hu, Juntao; Hu, Wenlong; Yang, Shiyu; Luo, Yunfeng

    2018-05-01

    Quantitative analysis of Ni2+/Ni3+ using X-ray photoelectron spectroscopy (XPS) is important for evaluating the crystal structure and electrochemical performance of Lithium-nickel-cobalt-manganese oxide (Li[NixMnyCoz]O2, NMC). However, quantitative analysis based on Gaussian/Lorentzian (G/L) peak fitting suffers from the challenges of reproducibility and effectiveness. In this study, the Ni2+ and Ni3+ standard samples and a series of NMC samples with different Ni doping levels were synthesized. The Ni2+/Ni3+ ratios in NMC were quantitatively analyzed by non-linear least-squares fitting (NLLSF). Two Ni 2p overall spectra of synthesized Li [Ni0.33Mn0.33Co0.33]O2(NMC111) and bulk LiNiO2 were used as the Ni2+ and Ni3+ reference standards. Compared to G/L peak fitting, the fitting parameters required no adjustment, meaning that the spectral fitting process was free from operator dependence and the reproducibility was improved. Comparison of residual standard deviation (STD) showed that the fitting quality of NLLSF was superior to that of G/L peaks fitting. Overall, these findings confirmed the reproducibility and effectiveness of the NLLSF method in XPS quantitative analysis of Ni2+/Ni3+ ratio in Li[NixMnyCoz]O2 cathode materials.

  12. Numerical Control Machine Tool Fault Diagnosis Using Hybrid Stationary Subspace Analysis and Least Squares Support Vector Machine with a Single Sensor

    Directory of Open Access Journals (Sweden)

    Chen Gao

    2017-03-01

    Full Text Available Tool fault diagnosis in numerical control (NC machines plays a significant role in ensuring manufacturing quality. However, current methods of tool fault diagnosis lack accuracy. Therefore, in the present paper, a fault diagnosis method was proposed based on stationary subspace analysis (SSA and least squares support vector machine (LS-SVM using only a single sensor. First, SSA was used to extract stationary and non-stationary sources from multi-dimensional signals without the need for independency and without prior information of the source signals, after the dimensionality of the vibration signal observed by a single sensor was expanded by phase space reconstruction technique. Subsequently, 10 dimensionless parameters in the time-frequency domain for non-stationary sources were calculated to generate samples to train the LS-SVM. Finally, the measured vibration signals from tools of an unknown state and their non-stationary sources were separated by SSA to serve as test samples for the trained SVM. The experimental validation demonstrated that the proposed method has better diagnosis accuracy than three previous methods based on LS-SVM alone, Principal component analysis and LS-SVM or on SSA and Linear discriminant analysis.

  13. 8th International Conference on Partial Least Squares and Related Methods

    CERN Document Server

    Vinzi, Vincenzo; Russolillo, Giorgio; Saporta, Gilbert; Trinchera, Laura

    2016-01-01

    This volume presents state of the art theories, new developments, and important applications of Partial Least Square (PLS) methods. The text begins with the invited communications of current leaders in the field who cover the history of PLS, an overview of methodological issues, and recent advances in regression and multi-block approaches. The rest of the volume comprises selected, reviewed contributions from the 8th International Conference on Partial Least Squares and Related Methods held in Paris, France, on 26-28 May, 2014. They are organized in four coherent sections: 1) new developments in genomics and brain imaging, 2) new and alternative methods for multi-table and path analysis, 3) advances in partial least square regression (PLSR), and 4) partial least square path modeling (PLS-PM) breakthroughs and applications. PLS methods are very versatile methods that are now used in areas as diverse as engineering, life science, sociology, psychology, brain imaging, genomics, and business among both academics ...

  14. Optimally weighted least-squares steganalysis

    Science.gov (United States)

    Ker, Andrew D.

    2007-02-01

    Quantitative steganalysis aims to estimate the amount of payload in a stego object, and such estimators seem to arise naturally in steganalysis of Least Significant Bit (LSB) replacement in digital images. However, as with all steganalysis, the estimators are subject to errors, and their magnitude seems heavily dependent on properties of the cover. In very recent work we have given the first derivation of estimation error, for a certain method of steganalysis (the Least-Squares variant of Sample Pairs Analysis) of LSB replacement steganography in digital images. In this paper we make use of our theoretical results to find an improved estimator and detector. We also extend the theoretical analysis to another (more accurate) steganalysis estimator (Triples Analysis) and hence derive an improved version of that estimator too. Experimental results show that the new steganalyzers have improved accuracy, particularly in the difficult case of never-compressed covers.

  15. A suggested procedure for resolving an anomaly in least-squares data analysis known as ''Peelle's Pertinent Puzzle'' and the general implications for nuclear data evaluation

    International Nuclear Information System (INIS)

    Chiba, Satoshi; Smith, D.L.

    1991-09-01

    Modern nuclear-data evaluation methodology is based largely on statistical inference, with the least-squares technique being chosen most often to generate best estimates for physical quantities and their uncertainties. It has been observed that those least-squares evaluations which employ covariance matrices based on absolute errors that are derived directly from the reported experimental data often tend to produce results which appear to be too low. This anomaly is discussed briefly in this report, and a procedure for resolving it is suggested. The method involves employing data uncertainties which are derived from errors expressed in percent. These percent errors are used, in conjunction with reasonable a priori estimates for the quantities to be evaluated, to derive the covariance matrices which are required for applications of the least-squares procedure. This approach appears to lead to more rational weighting of the experimental data and, thus, to more realistic evaluated results than are obtained when the errors are based on the actual data. The procedure is very straightforward when only one parameter must be estimated. However, for those evaluation exercises involving more than one parameter, this technique demands that a priori estimates be provided at the outset for all of the parameters in question. Then, the least-squares method is applied iteratively to produce a sequence of sets of estimated values which are anticipated to convergence toward a particular set of parameters which one then designates as the ''best'' evaluated results from the exercise. It is found that convergence usually occurs very rapidly when the a priori estimates approximate the final solution reasonably well

  16. Weighted conditional least-squares estimation

    International Nuclear Information System (INIS)

    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

  17. Constrained least squares regularization in PET

    International Nuclear Information System (INIS)

    Choudhury, K.R.; O'Sullivan, F.O.

    1996-01-01

    Standard reconstruction methods used in tomography produce images with undesirable negative artifacts in background and in areas of high local contrast. While sophisticated statistical reconstruction methods can be devised to correct for these artifacts, their computational implementation is excessive for routine operational use. This work describes a technique for rapid computation of approximate constrained least squares regularization estimates. The unique feature of the approach is that it involves no iterative projection or backprojection steps. This contrasts with the familiar computationally intensive algorithms based on algebraic reconstruction (ART) or expectation-maximization (EM) methods. Experimentation with the new approach for deconvolution and mixture analysis shows that the root mean square error quality of estimators based on the proposed algorithm matches and usually dominates that of more elaborate maximum likelihood, at a fraction of the computational effort

  18. Spectrum unfolding by the least-squares methods

    International Nuclear Information System (INIS)

    Perey, F.G.

    1977-01-01

    The method of least squares is briefly reviewed, and the conditions under which it may be used are stated. From this analysis, a least-squares approach to the solution of the dosimetry neutron spectrum unfolding problem is introduced. The mathematical solution to this least-squares problem is derived from the general solution. The existence of this solution is analyzed in some detail. A chi 2 -test is derived for the consistency of the input data which does not require the solution to be obtained first. The fact that the problem is technically nonlinear, but should be treated in general as a linear one, is argued. Therefore, the solution should not be obtained by iteration. Two interpretations are made for the solution of the code STAY'SL, which solves this least-squares problem. The relationship of the solution to this least-squares problem to those obtained currently by other methods of solving the dosimetry neutron spectrum unfolding problem is extensively discussed. It is shown that the least-squares method does not require more input information than would be needed by current methods in order to estimate the uncertainties in their solutions. From this discussion it is concluded that the proposed least-squares method does provide the best complete solution, with uncertainties, to the problem as it is understood now. Finally, some implications of this method are mentioned regarding future work required in order to exploit its potential fully

  19. Spectrum integrated (n,He) cross section comparison and least squares analysis for /sup 6/Li and /sup 10/B in benchmark fields

    International Nuclear Information System (INIS)

    Schenter, R.E.; Oliver, B.M.; Farrar, H. IV

    1987-01-01

    Spectrum integrated cross sections for /sup 6/Li and /sup 10/B from five benchmark fast reactor neutron fields are compared with calculated values obtained using the ENDF/B-V Cross Section Files. The benchmark fields include the Coupled Fast Reactivity Measurements Facility (CFRMF) at the Idaho National Engineering Laboratory, the 10% Enriched U-235 Critical Assembly (BIG-10) at Los Alamos National Laboratory, the Sigma Sigma and Fission Cavity fields of the BR-1 reactor at CEN/SCK, and the Intermediate-Energy Standard Neutron Field (ISNF) at the National Bureau of Standards. Results from least square analyses using the FERRET computer code to obtain adjusted cross section values and their uncertainties are presented. Input to these calculations include the above five benchmark data sets. These analyses indicate a need for revision in the ENDF/B-V files for the /sup 10/B cross section for energies above 50 keV

  20. Multisource Least-squares Reverse Time Migration

    KAUST Repository

    Dai, Wei

    2012-12-01

    Least-squares migration has been shown to be able to produce high quality migration images, but its computational cost is considered to be too high for practical imaging. In this dissertation, a multisource least-squares reverse time migration algorithm (LSRTM) is proposed to increase by up to 10 times the computational efficiency by utilizing the blended sources processing technique. There are three main chapters in this dissertation. In Chapter 2, the multisource LSRTM algorithm is implemented with random time-shift and random source polarity encoding functions. Numerical tests on the 2D HESS VTI data show that the multisource LSRTM algorithm suppresses migration artifacts, balances the amplitudes, improves image resolution, and reduces crosstalk noise associated with the blended shot gathers. For this example, multisource LSRTM is about three times faster than the conventional RTM method. For the 3D example of the SEG/EAGE salt model, with comparable computational cost, multisource LSRTM produces images with more accurate amplitudes, better spatial resolution, and fewer migration artifacts compared to conventional RTM. The empirical results suggest that the multisource LSRTM can produce more accurate reflectivity images than conventional RTM does with similar or less computational cost. The caveat is that LSRTM image is sensitive to large errors in the migration velocity model. In Chapter 3, the multisource LSRTM algorithm is implemented with frequency selection encoding strategy and applied to marine streamer data, for which traditional random encoding functions are not applicable. The frequency-selection encoding functions are delta functions in the frequency domain, so that all the encoded shots have unique non-overlapping frequency content. Therefore, the receivers can distinguish the wavefield from each shot according to the frequencies. With the frequency-selection encoding method, the computational efficiency of LSRTM is increased so that its cost is

  1. Simultaneous spectrophotometric determination of crystal violet and malachite green in water samples using partial least squares regression and central composite design after preconcentration by dispersive solid-phase extraction.

    Science.gov (United States)

    Razi-Asrami, Mahboobeh; Ghasemi, Jahan B; Amiri, Nayereh; Sadeghi, Seyed Jamal

    2017-04-01

    In this paper, a simple, fast, and inexpensive method is introduced for the simultaneous spectrophotometric determination of crystal violet (CV) and malachite green (MG) contents in aquatic samples using partial least squares regression (PLS) as a multivariate calibration technique after preconcentration by graphene oxide (GO). The method was based on the sorption and desorption of analytes onto GO and direct determination by ultraviolet-visible spectrophotometric techniques. GO was synthesized according to Hummers method. To characterize the shape and structure of GO, FT-IR, SEM, and XRD were used. The effective factors on the extraction efficiency such as pH, extraction time, and the amount of adsorbent were optimized using central composite design. The optimum values of these factors were 6, 15 min, and 12 mg, respectively. The maximum capacity of GO for the adsorption of CV and MG was 63.17 and 77.02 mg g -1 , respectively. Preconcentration factors and extraction recoveries were obtained and were 19.6, 98% for CV and 20, 100% for MG, respectively. LOD and linear dynamic ranges for CV and MG were 0.009, 0.03-0.3, 0.015, and 0.05-0.5 (μg mL -1 ), respectively. The intra-day and inter-day relative standard deviations were 1.99 and 0.58 for CV and 1.69 and 3.13 for MG at the concentration level of 50 ng mL -1 , respectively. Finally, the proposed DSPE/PLS method was successfully applied for the simultaneous determination of the trace amount of CV and MG in the real water samples.

  2. Discrimination of Aurantii Fructus Immaturus and Fructus Poniciri Trifoliatae Immaturus by Flow Injection UV Spectroscopy (FIUV) and 1H NMR using Partial Least-squares Discriminant Analysis (PLS-DA)

    Science.gov (United States)

    Two simple fingerprinting methods, flow-injection UV spectroscopy (FIUV) and 1H nuclear magnetic resonance (NMR), for discrimination of Aurantii FructusImmaturus and Fructus Poniciri TrifoliataeImmaturususing were described. Both methods were combined with partial least-squares discriminant analysis...

  3. DIFFERENTIATION OF AURANTII FRUCTUS IMMATURUS AND FRUCTUS PONICIRI TRIFOLIATAE IMMATURUS BY FLOW-INJECTION WITH ULTRAVIOLET SPECTROSCOPIC DETECTION AND PROTON NUCLEAR MAGNETIC RESONANCE USING PARTIAL LEAST-SQUARES DISCRIMINANT ANALYSIS.

    Science.gov (United States)

    Zhang, Mengliang; Zhao, Yang; Harrington, Peter de B; Chen, Pei

    2016-03-01

    Two simple fingerprinting methods, flow-injection coupled to ultraviolet spectroscopy and proton nuclear magnetic resonance, were used for discriminating between Aurantii fructus immaturus and Fructus poniciri trifoliatae immaturus . Both methods were combined with partial least-squares discriminant analysis. In the flow-injection method, four data representations were evaluated: total ultraviolet absorbance chromatograms, averaged ultraviolet spectra, absorbance at 193, 205, 225, and 283 nm, and absorbance at 225 and 283 nm. Prediction rates of 100% were achieved for all data representations by partial least-squares discriminant analysis using leave-one-sample-out cross-validation. The prediction rate for the proton nuclear magnetic resonance data by partial least-squares discriminant analysis with leave-one-sample-out cross-validation was also 100%. A new validation set of data was collected by flow-injection with ultraviolet spectroscopic detection two weeks later and predicted by partial least-squares discriminant analysis models constructed by the initial data representations with no parameter changes. The classification rates were 95% with the total ultraviolet absorbance chromatograms datasets and 100% with the other three datasets. Flow-injection with ultraviolet detection and proton nuclear magnetic resonance are simple, high throughput, and low-cost methods for discrimination studies.

  4. Multilevel weighted least squares polynomial approximation

    KAUST Repository

    Haji-Ali, Abdul-Lateef

    2017-06-30

    Weighted least squares polynomial approximation uses random samples to determine projections of functions onto spaces of polynomials. It has been shown that, using an optimal distribution of sample locations, the number of samples required to achieve quasi-optimal approximation in a given polynomial subspace scales, up to a logarithmic factor, linearly in the dimension of this space. However, in many applications, the computation of samples includes a numerical discretization error. Thus, obtaining polynomial approximations with a single level method can become prohibitively expensive, as it requires a sufficiently large number of samples, each computed with a sufficiently small discretization error. As a solution to this problem, we propose a multilevel method that utilizes samples computed with different accuracies and is able to match the accuracy of single-level approximations with reduced computational cost. We derive complexity bounds under certain assumptions about polynomial approximability and sample work. Furthermore, we propose an adaptive algorithm for situations where such assumptions cannot be verified a priori. Finally, we provide an efficient algorithm for the sampling from optimal distributions and an analysis of computationally favorable alternative distributions. Numerical experiments underscore the practical applicability of our method.

  5. Partial update least-square adaptive filtering

    CERN Document Server

    Xie, Bei

    2014-01-01

    Adaptive filters play an important role in the fields related to digital signal processing and communication, such as system identification, noise cancellation, channel equalization, and beamforming. In practical applications, the computational complexity of an adaptive filter is an important consideration. The Least Mean Square (LMS) algorithm is widely used because of its low computational complexity (O(N)) and simplicity in implementation. The least squares algorithms, such as Recursive Least Squares (RLS), Conjugate Gradient (CG), and Euclidean Direction Search (EDS), can converge faster a

  6. Near-infrared Raman spectroscopy to detect anti-Toxoplasma gondii antibody in blood sera of domestic cats: quantitative analysis based on partial least-squares multivariate statistics

    Science.gov (United States)

    Duarte, Janaína; Pacheco, Marcos T. T.; Villaverde, Antonio Balbin; Machado, Rosangela Z.; Zângaro, Renato A.; Silveira, Landulfo

    2010-07-01

    Toxoplasmosis is an important zoonosis in public health because domestic cats are the main agents responsible for the transmission of this disease in Brazil. We investigate a method for diagnosing toxoplasmosis based on Raman spectroscopy. Dispersive near-infrared Raman spectra are used to quantify anti-Toxoplasma gondii (IgG) antibodies in blood sera from domestic cats. An 830-nm laser is used for sample excitation, and a dispersive spectrometer is used to detect the Raman scattering. A serological test is performed in all serum samples by the enzyme-linked immunosorbent assay (ELISA) for validation. Raman spectra are taken from 59 blood serum samples and a quantification model is implemented based on partial least squares (PLS) to quantify the sample's serology by Raman spectra compared to the results provided by the ELISA test. Based on the serological values provided by the Raman/PLS model, diagnostic parameters such as sensitivity, specificity, accuracy, positive prediction values, and negative prediction values are calculated to discriminate negative from positive samples, obtaining 100, 80, 90, 83.3, and 100%, respectively. Raman spectroscopy, associated with the PLS, is promising as a serological assay for toxoplasmosis, enabling fast and sensitive diagnosis.

  7. Multiples least-squares reverse time migration

    KAUST Repository

    Zhang, Dongliang; Zhan, Ge; Dai, Wei; Schuster, Gerard T.

    2013-01-01

    To enhance the image quality, we propose multiples least-squares reverse time migration (MLSRTM) that transforms each hydrophone into a virtual point source with a time history equal to that of the recorded data. Since each recorded trace is treated

  8. Least-squares variance component estimation

    NARCIS (Netherlands)

    Teunissen, P.J.G.; Amiri-Simkooei, A.R.

    2007-01-01

    Least-squares variance component estimation (LS-VCE) is a simple, flexible and attractive method for the estimation of unknown variance and covariance components. LS-VCE is simple because it is based on the well-known principle of LS; it is flexible because it works with a user-defined weight

  9. Optimistic semi-supervised least squares classification

    DEFF Research Database (Denmark)

    Krijthe, Jesse H.; Loog, Marco

    2017-01-01

    The goal of semi-supervised learning is to improve supervised classifiers by using additional unlabeled training examples. In this work we study a simple self-learning approach to semi-supervised learning applied to the least squares classifier. We show that a soft-label and a hard-label variant ...

  10. Iterative methods for weighted least-squares

    Energy Technology Data Exchange (ETDEWEB)

    Bobrovnikova, E.Y.; Vavasis, S.A. [Cornell Univ., Ithaca, NY (United States)

    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.

  11. New approach to breast cancer CAD using partial least squares and kernel-partial least squares

    Science.gov (United States)

    Land, Walker H., Jr.; Heine, John; Embrechts, Mark; Smith, Tom; Choma, Robert; Wong, Lut

    2005-04-01

    Breast cancer is second only to lung cancer as a tumor-related cause of death in women. Currently, the method of choice for the early detection of breast cancer is mammography. While sensitive to the detection of breast cancer, its positive predictive value (PPV) is low, resulting in biopsies that are only 15-34% likely to reveal malignancy. This paper explores the use of two novel approaches called Partial Least Squares (PLS) and Kernel-PLS (K-PLS) to the diagnosis of breast cancer. The approach is based on optimization for the partial least squares (PLS) algorithm for linear regression and the K-PLS algorithm for non-linear regression. Preliminary results show that both the PLS and K-PLS paradigms achieved comparable results with three separate support vector learning machines (SVLMs), where these SVLMs were known to have been trained to a global minimum. That is, the average performance of the three separate SVLMs were Az = 0.9167927, with an average partial Az (Az90) = 0.5684283. These results compare favorably with the K-PLS paradigm, which obtained an Az = 0.907 and partial Az = 0.6123. The PLS paradigm provided comparable results. Secondly, both the K-PLS and PLS paradigms out performed the ANN in that the Az index improved by about 14% (Az ~ 0.907 compared to the ANN Az of ~ 0.8). The "Press R squared" value for the PLS and K-PLS machine learning algorithms were 0.89 and 0.9, respectively, which is in good agreement with the other MOP values.

  12. Quantitative analysis of the effect of zidovudine, efavirenz, and ritonavir on insulin aggregation by multivariate curve resolution alternating least squares of infrared spectra

    International Nuclear Information System (INIS)

    Martí-Aluja, Idoia; Ruisánchez, Itziar; Larrechi, M. Soledad

    2013-01-01

    Highlights: ► The structure of insulin can be changed via interaction with antiretroviral drugs. ► The chemical interaction promotes the formation of aggregates. ► This drug effect was evaluated by MCR-ALS coupled to IR spectroscopy. ► Formation of aggregates was favourable if drugs were able to form hydrogen bonds. ► Higher drug concentrations favoured formation of amorphous aggregates. - Abstract: Quantification of the effect of antiretroviral drugs on the insulin aggregation process is an important area of research due to the serious metabolic diseases observed in AIDS patients after prolonged treatment with these drugs. In this work, multivariate curve resolution alternating least squares (MCR-ALS) was applied to infrared monitoring of the insulin aggregation process in the presence of three antiretroviral drugs to quantify their effect. To evidence concentration dependence in this process, mixtures at two different insulin:drug molar ratios were used. The interaction between insulin and each drug was analysed by 1 H NMR spectroscopy. In all cases, the aggregation process was monitored during 45 min by infrared spectroscopy. The aggregates were further characterised by scanning electron microscopy (SEM). MCR-ALS provided the spectral and concentration profiles of the different insulin–drug conformations that are involved in the process. Their feasible band boundaries were calculated using the MCR-BANDS methodology. The kinetic profiles describe the aggregation pathway and the spectral profiles characterise the conformations involved. The retrieved results show that each of the three drugs modifies insulin conformation in a different way, promoting the formation of aggregates. Ritonavir shows the strongest promotion of aggregation, followed by efavirenz and zidovudine. In the studied concentration range, concentration dependence was only observed for zidovudine, with shorter aggregation time obtained as the amount of zidovudine increased. This factor

  13. Least-squares model-based halftoning

    Science.gov (United States)

    Pappas, Thrasyvoulos N.; Neuhoff, David L.

    1992-08-01

    A least-squares model-based approach to digital halftoning is proposed. It exploits both a printer model and a model for visual perception. It attempts to produce an 'optimal' halftoned reproduction, by minimizing the squared error between the response of the cascade of the printer and visual models to the binary image and the response of the visual model to the original gray-scale image. Conventional methods, such as clustered ordered dither, use the properties of the eye only implicitly, and resist printer distortions at the expense of spatial and gray-scale resolution. In previous work we showed that our printer model can be used to modify error diffusion to account for printer distortions. The modified error diffusion algorithm has better spatial and gray-scale resolution than conventional techniques, but produces some well known artifacts and asymmetries because it does not make use of an explicit eye model. Least-squares model-based halftoning uses explicit eye models and relies on printer models that predict distortions and exploit them to increase, rather than decrease, both spatial and gray-scale resolution. We have shown that the one-dimensional least-squares problem, in which each row or column of the image is halftoned independently, can be implemented with the Viterbi's algorithm. Unfortunately, no closed form solution can be found in two dimensions. The two-dimensional least squares solution is obtained by iterative techniques. Experiments show that least-squares model-based halftoning produces more gray levels and better spatial resolution than conventional techniques. We also show that the least- squares approach eliminates the problems associated with error diffusion. Model-based halftoning can be especially useful in transmission of high quality documents using high fidelity gray-scale image encoders. As we have shown, in such cases halftoning can be performed at the receiver, just before printing. Apart from coding efficiency, this approach

  14. Partial Least Squares tutorial for analyzing neuroimaging data

    Directory of Open Access Journals (Sweden)

    Patricia Van Roon

    2014-09-01

    Full Text Available Partial least squares (PLS has become a respected and meaningful soft modeling analysis technique that can be applied to very large datasets where the number of factors or variables is greater than the number of observations. Current biometric studies (e.g., eye movements, EKG, body movements, EEG are often of this nature. PLS eliminates the multiple linear regression issues of over-fitting data by finding a few underlying or latent variables (factors that account for most of the variation in the data. In real-world applications, where linear models do not always apply, PLS can model the non-linear relationship well. This tutorial introduces two PLS methods, PLS Correlation (PLSC and PLS Regression (PLSR and their applications in data analysis which are illustrated with neuroimaging examples. Both methods provide straightforward and comprehensible techniques for determining and modeling relationships between two multivariate data blocks by finding latent variables that best describes the relationships. In the examples, the PLSC will analyze the relationship between neuroimaging data such as Event-Related Potential (ERP amplitude averages from different locations on the scalp with their corresponding behavioural data. Using the same data, the PLSR will be used to model the relationship between neuroimaging and behavioural data. This model will be able to predict future behaviour solely from available neuroimaging data. To find latent variables, Singular Value Decomposition (SVD for PLSC and Non-linear Iterative PArtial Least Squares (NIPALS for PLSR are implemented in this tutorial. SVD decomposes the large data block into three manageable matrices containing a diagonal set of singular values, as well as left and right singular vectors. For PLSR, NIPALS algorithms are used because it provides amore precise estimation of the latent variables. Mathematica notebooks are provided for each PLS method with clearly labeled sections and subsections. The

  15. Regularization by truncated total least squares

    DEFF Research Database (Denmark)

    Hansen, Per Christian; Fierro, R.D; Golub, G.H

    1997-01-01

    The total least squares (TLS) method is a successful method for noise reduction in linear least squares problems in a number of applications. The TLS method is suited to problems in which both the coefficient matrix and the right-hand side are not precisely known. This paper focuses on the use...... schemes for relativistic hydrodynamical equations. Such an approximate Riemann solver is presented in this paper which treats all waves emanating from an initial discontinuity as themselves discontinuous. Therefore, jump conditions for shocks are approximately used for rarefaction waves. The solver...... is easy to implement in a Godunov scheme and converges rapidly for relativistic hydrodynamics. The fast convergence of the solver indicates the potential of a higher performance of a Godunov scheme in which the solver is used....

  16. Elastic least-squares reverse time migration

    KAUST Repository

    Feng, Zongcai; Schuster, Gerard T.

    2016-01-01

    Elastic least-squares reverse time migration (LSRTM) is used to invert synthetic particle-velocity data and crosswell pressure field data. The migration images consist of both the P- and Svelocity perturbation images. Numerical tests on synthetic and field data illustrate the advantages of elastic LSRTM over elastic reverse time migration (RTM). In addition, elastic LSRTM images are better focused and have better reflector continuity than do the acoustic LSRTM images.

  17. Elastic least-squares reverse time migration

    KAUST Repository

    Feng, Zongcai

    2016-09-06

    Elastic least-squares reverse time migration (LSRTM) is used to invert synthetic particle-velocity data and crosswell pressure field data. The migration images consist of both the P- and Svelocity perturbation images. Numerical tests on synthetic and field data illustrate the advantages of elastic LSRTM over elastic reverse time migration (RTM). In addition, elastic LSRTM images are better focused and have better reflector continuity than do the acoustic LSRTM images.

  18. Least Squares Problems with Absolute Quadratic Constraints

    Directory of Open Access Journals (Sweden)

    R. Schöne

    2012-01-01

    Full Text Available This paper analyzes linear least squares problems with absolute quadratic constraints. We develop a generalized theory following Bookstein's conic-fitting and Fitzgibbon's direct ellipse-specific fitting. Under simple preconditions, it can be shown that a minimum always exists and can be determined by a generalized eigenvalue problem. This problem is numerically reduced to an eigenvalue problem by multiplications of Givens' rotations. Finally, four applications of this approach are presented.

  19. Applied regression analysis a research tool

    CERN Document Server

    Pantula, Sastry; Dickey, David

    1998-01-01

    Least squares estimation, when used appropriately, is a powerful research tool. A deeper understanding of the regression concepts is essential for achieving optimal benefits from a least squares analysis. This book builds on the fundamentals of statistical methods and provides appropriate concepts that will allow a scientist to use least squares as an effective research tool. Applied Regression Analysis is aimed at the scientist who wishes to gain a working knowledge of regression analysis. The basic purpose of this book is to develop an understanding of least squares and related statistical methods without becoming excessively mathematical. It is the outgrowth of more than 30 years of consulting experience with scientists and many years of teaching an applied regression course to graduate students. Applied Regression Analysis serves as an excellent text for a service course on regression for non-statisticians and as a reference for researchers. It also provides a bridge between a two-semester introduction to...

  20. New method to incorporate Type B uncertainty into least-squares procedures in radionuclide metrology

    International Nuclear Information System (INIS)

    Han, Jubong; Lee, K.B.; Lee, Jong-Man; Park, Tae Soon; Oh, J.S.; Oh, Pil-Jei

    2016-01-01

    We discuss a new method to incorporate Type B uncertainty into least-squares procedures. The new method is based on an extension of the likelihood function from which a conventional least-squares function is derived. The extended likelihood function is the product of the original likelihood function with additional PDFs (Probability Density Functions) that characterize the Type B uncertainties. The PDFs are considered to describe one's incomplete knowledge on correction factors being called nuisance parameters. We use the extended likelihood function to make point and interval estimations of parameters in the basically same way as the least-squares function used in the conventional least-squares method is derived. Since the nuisance parameters are not of interest and should be prevented from appearing in the final result, we eliminate such nuisance parameters by using the profile likelihood. As an example, we present a case study for a linear regression analysis with a common component of Type B uncertainty. In this example we compare the analysis results obtained from using our procedure with those from conventional methods. - Highlights: • A new method proposed to incorporate Type B uncertainty into least-squares method. • The method constructed from the likelihood function and PDFs of Type B uncertainty. • A case study performed to compare results from the new and the conventional method. • Fitted parameters are consistent but with larger uncertainties in the new method.

  1. Parameter estimation of Monod model by the Least-Squares method for microalgae Botryococcus Braunii sp

    Science.gov (United States)

    See, J. J.; Jamaian, S. S.; Salleh, R. M.; Nor, M. E.; Aman, F.

    2018-04-01

    This research aims to estimate the parameters of Monod model of microalgae Botryococcus Braunii sp growth by the Least-Squares method. Monod equation is a non-linear equation which can be transformed into a linear equation form and it is solved by implementing the Least-Squares linear regression method. Meanwhile, Gauss-Newton method is an alternative method to solve the non-linear Least-Squares problem with the aim to obtain the parameters value of Monod model by minimizing the sum of square error ( SSE). As the result, the parameters of the Monod model for microalgae Botryococcus Braunii sp can be estimated by the Least-Squares method. However, the estimated parameters value obtained by the non-linear Least-Squares method are more accurate compared to the linear Least-Squares method since the SSE of the non-linear Least-Squares method is less than the linear Least-Squares method.

  2. Least Squares Methods for Equidistant Tree Reconstruction

    OpenAIRE

    Fahey, Conor; Hosten, Serkan; Krieger, Nathan; Timpe, Leslie

    2008-01-01

    UPGMA is a heuristic method identifying the least squares equidistant phylogenetic tree given empirical distance data among $n$ taxa. We study this classic algorithm using the geometry of the space of all equidistant trees with $n$ leaves, also known as the Bergman complex of the graphical matroid for the complete graph $K_n$. We show that UPGMA performs an orthogonal projection of the data onto a maximal cell of the Bergman complex. We also show that the equidistant tree with the least (Eucl...

  3. Non linear-least-squares fitting for pixe spectra

    International Nuclear Information System (INIS)

    Benamar, M.A.; Tchantchane, A.; Benouali, N.; Azbouche, A.; Tobbeche, S.

    1992-10-01

    An interactive computer program for the analysis of Pixe spectra is described. The fitting procedure consists of computing a function which approximates the experimental data. A nonlinear least-squares fitting is used to determine the parameters of the fit. The program takes into account the low energy tail and the escape peaks

  4. Improving the robustness of a partial least squares (PLS) model based on pure component selectivity analysis and range optimization: Case study for the analysis of an etching solution containing hydrogen peroxide

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Youngbok [Department of Chemistry, College of Natural Sciences, Hanyang University Haengdang-Dong, Seoul 133-791 (Korea, Republic of); Chung, Hoeil [Department of Chemistry, College of Natural Sciences, Hanyang University Haengdang-Dong, Seoul 133-791 (Korea, Republic of)]. E-mail: hoeil@hanyang.ac.kr; Arnold, Mark A. [Optical Science and Technology Center and Department of Chemistry, University of Iowa, Iowa City, IA 52242 (United States)

    2006-07-14

    Pure component selectivity analysis (PCSA) was successfully utilized to enhance the robustness of a partial least squares (PLS) model by examining the selectivity of a given component to other components. The samples used in this study were composed of NH{sub 4}OH, H{sub 2}O{sub 2} and H{sub 2}O, a popular etchant solution in the electronic industry. Corresponding near-infrared (NIR) spectra (9000-7500 cm{sup -1}) were used to build PLS models. The selective determination of H{sub 2}O{sub 2} without influences from NH{sub 4}OH and H{sub 2}O was a key issue since its molecular structure is similar to that of H{sub 2}O and NH{sub 4}OH also has a hydroxyl functional group. The best spectral ranges for the determination of NH{sub 4}OH and H{sub 2}O{sub 2} were found with the use of moving window PLS (MW-PLS) and corresponding selectivity was examined by pure component selectivity analysis. The PLS calibration for NH{sub 4}OH was free from interferences from the other components due to the presence of its unique NH absorption bands. Since the spectral variation from H{sub 2}O{sub 2} was broadly overlapping and much less distinct than that from NH{sub 4}OH, the selectivity and prediction performance for the H{sub 2}O{sub 2} calibration were sensitively varied depending on the spectral ranges and number of factors used. PCSA, based on the comparison between regression vectors from PLS and the net analyte signal (NAS), was an effective method to prevent over-fitting of the H{sub 2}O{sub 2} calibration. A robust H{sub 2}O{sub 2} calibration model with minimal interferences from other components was developed. PCSA should be included as a standard method in PLS calibrations where prediction error only is the usual measure of performance.

  5. Multiples least-squares reverse time migration

    KAUST Repository

    Zhang, Dongliang

    2013-01-01

    To enhance the image quality, we propose multiples least-squares reverse time migration (MLSRTM) that transforms each hydrophone into a virtual point source with a time history equal to that of the recorded data. Since each recorded trace is treated as a virtual source, knowledge of the source wavelet is not required. Numerical tests on synthetic data for the Sigsbee2B model and field data from Gulf of Mexico show that MLSRTM can improve the image quality by removing artifacts, balancing amplitudes, and suppressing crosstalk compared to standard migration of the free-surface multiples. The potential liability of this method is that multiples require several roundtrips between the reflector and the free surface, so that high frequencies in the multiples are attenuated compared to the primary reflections. This can lead to lower resolution in the migration image compared to that computed from primaries.

  6. Tensor hypercontraction. II. Least-squares renormalization

    Science.gov (United States)

    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. Modeling RP-1 Fuel Advanced Distillation Data using Comprehensive Two-Dimensional Gas Chromatography Coupled with Time-of-Flight Mass Spectrometry and Partial Least Squares Analysis

    Science.gov (United States)

    2014-05-07

    of a variety of complex liquid samples including, but not limited to, crude oil [12], gasoline [16], biodiesel fuel [17, 19], jet fuel [5, 10, 11...measurements for corrosive fluids: Application to two crude oils . Fuel 87:3055–3064. doi: 10.1016/j.fuel.2008.04.032 13. Ott LS, Hadler AB, Bruno TJ...Windom BC, Bruno TJ (2013) Application of Pressure-Controlled Advanced Distillation Curve Analysis: Virgin and Waste Oils . Ind Eng Chem Res 52:327–337

  8. Comparative investigation of partial least squares discriminant analysis and support vector machines for geological cuttings identification using laser-induced breakdown spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tian, Ye; Wang, Zhennan [Optics and Optoelectronics Laboratory, Ocean University of China, Qingdao, Shandong 266100 (China); Han, Xiaoshuang [Optics and Optoelectronics Laboratory, Ocean University of China, Qingdao, Shandong 266100 (China); College of Electronic Information Engineering, Inner Mongolia University, Hohhot, Inner Mongolia 010021 (China); Hou, Huaming [Optics and Optoelectronics Laboratory, Ocean University of China, Qingdao, Shandong 266100 (China); Zheng, Ronger, E-mail: rzheng@ouc.edu.cn [Optics and Optoelectronics Laboratory, Ocean University of China, Qingdao, Shandong 266100 (China)

    2014-12-01

    With the hope of applying laser-induced breakdown spectroscopy (LIBS) to the geological logging field, a series of cutting samples were classified using LIBS coupled with chemometric methods. In this paper, we focused on a comparative investigation of the linear PLS-DA method and non-linear SVM method. Both the optimal PLS-DA model and SVM model were built by the leave-one-out cross-validation (LOOCV) approach with the calibration LIBS spectra, and then tested by validation spectra. We show that the performance of SVM is significantly better than PLS-DA because of its ability to address the non-linear relationships in LIBS spectra, with a correct classification rate of 91.67% instead of 68.34%, and an unclassification rate of 3.33% instead of 28.33%. To further improve the classification accuracy, we then designed a new classification approach by the joint analysis of PLS-DA and SVM models. With this method, 95% of the validation spectra are correctly classified and no unclassified spectra are observed. This work demonstrated that the coupling of LIBS with the non-linear SVM method has great potential to be used for on-line classification of geological cutting samples, and the combination of PLS-DA and SVM enables the cuttings identification with an excellent performance. - Highlights: • The geological cuttings were classified using LIBS coupled with chemometric methods. • The non-linear SVM showed significantly better performance than PLS-DA. • The joint analysis of PLS-DA and SVMs provided an excellent accuracy of 95%.

  9. Comparative investigation of partial least squares discriminant analysis and support vector machines for geological cuttings identification using laser-induced breakdown spectroscopy

    International Nuclear Information System (INIS)

    Tian, Ye; Wang, Zhennan; Han, Xiaoshuang; Hou, Huaming; Zheng, Ronger

    2014-01-01

    With the hope of applying laser-induced breakdown spectroscopy (LIBS) to the geological logging field, a series of cutting samples were classified using LIBS coupled with chemometric methods. In this paper, we focused on a comparative investigation of the linear PLS-DA method and non-linear SVM method. Both the optimal PLS-DA model and SVM model were built by the leave-one-out cross-validation (LOOCV) approach with the calibration LIBS spectra, and then tested by validation spectra. We show that the performance of SVM is significantly better than PLS-DA because of its ability to address the non-linear relationships in LIBS spectra, with a correct classification rate of 91.67% instead of 68.34%, and an unclassification rate of 3.33% instead of 28.33%. To further improve the classification accuracy, we then designed a new classification approach by the joint analysis of PLS-DA and SVM models. With this method, 95% of the validation spectra are correctly classified and no unclassified spectra are observed. This work demonstrated that the coupling of LIBS with the non-linear SVM method has great potential to be used for on-line classification of geological cutting samples, and the combination of PLS-DA and SVM enables the cuttings identification with an excellent performance. - Highlights: • The geological cuttings were classified using LIBS coupled with chemometric methods. • The non-linear SVM showed significantly better performance than PLS-DA. • The joint analysis of PLS-DA and SVMs provided an excellent accuracy of 95%

  10. Skeletonized Least Squares Wave Equation Migration

    KAUST Repository

    Zhan, Ge

    2010-10-17

    The theory for skeletonized least squares wave equation migration (LSM) is presented. The key idea is, for an assumed velocity model, the source‐side Green\\'s function and the geophone‐side Green\\'s function are computed by a numerical solution of the wave equation. Only the early‐arrivals of these Green\\'s functions are saved and skeletonized to form the migration Green\\'s function (MGF) by convolution. Then the migration image is obtained by a dot product between the recorded shot gathers and the MGF for every trial image point. The key to an efficient implementation of iterative LSM is that at each conjugate gradient iteration, the MGF is reused and no new finitedifference (FD) simulations are needed to get the updated migration image. It is believed that this procedure combined with phase‐encoded multi‐source technology will allow for the efficient computation of wave equation LSM images in less time than that of conventional reverse time migration (RTM).

  11. Elastic least-squares reverse time migration

    KAUST Repository

    Feng, Zongcai

    2017-03-08

    We use elastic least-squares reverse time migration (LSRTM) to invert for the reflectivity images of P- and S-wave impedances. Elastic LSRTMsolves the linearized elastic-wave equations for forward modeling and the adjoint equations for backpropagating the residual wavefield at each iteration. Numerical tests on synthetic data and field data reveal the advantages of elastic LSRTM over elastic reverse time migration (RTM) and acoustic LSRTM. For our examples, the elastic LSRTM images have better resolution and amplitude balancing, fewer artifacts, and less crosstalk compared with the elastic RTM images. The images are also better focused and have better reflector continuity for steeply dipping events compared to the acoustic LSRTM images. Similar to conventional leastsquares migration, elastic LSRTM also requires an accurate estimation of the P- and S-wave migration velocity models. However, the problem remains that, when there are moderate errors in the velocity model and strong multiples, LSRTMwill produce migration noise stronger than that seen in the RTM images.

  12. Elastic least-squares reverse time migration

    KAUST Repository

    Feng, Zongcai; Schuster, Gerard T.

    2017-01-01

    We use elastic least-squares reverse time migration (LSRTM) to invert for the reflectivity images of P- and S-wave impedances. Elastic LSRTMsolves the linearized elastic-wave equations for forward modeling and the adjoint equations for backpropagating the residual wavefield at each iteration. Numerical tests on synthetic data and field data reveal the advantages of elastic LSRTM over elastic reverse time migration (RTM) and acoustic LSRTM. For our examples, the elastic LSRTM images have better resolution and amplitude balancing, fewer artifacts, and less crosstalk compared with the elastic RTM images. The images are also better focused and have better reflector continuity for steeply dipping events compared to the acoustic LSRTM images. Similar to conventional leastsquares migration, elastic LSRTM also requires an accurate estimation of the P- and S-wave migration velocity models. However, the problem remains that, when there are moderate errors in the velocity model and strong multiples, LSRTMwill produce migration noise stronger than that seen in the RTM images.

  13. Estimation of active pharmaceutical ingredients content using locally weighted partial least squares and statistical wavelength selection.

    OpenAIRE

    Kim, Sanghong; Kano, Manabu; Nakagawa, Hiroshi; Hasebe, Shinji

    2011-01-01

    Development of quality estimation models using near infrared spectroscopy (NIRS) and multivariate analysis has been accelerated as a process analytical technology (PAT) tool in the pharmaceutical industry. Although linear regression methods such as partial least squares (PLS) are widely used, they cannot always achieve high estimation accuracy because physical and chemical properties of a measuring object have a complex effect on NIR spectra. In this research, locally weighted PLS (LW-PLS) wh...

  14. Regularized Partial Least Squares with an Application to NMR Spectroscopy

    OpenAIRE

    Allen, Genevera I.; Peterson, Christine; Vannucci, Marina; Maletic-Savatic, Mirjana

    2012-01-01

    High-dimensional data common in genomics, proteomics, and chemometrics often contains complicated correlation structures. Recently, partial least squares (PLS) and Sparse PLS methods have gained attention in these areas as dimension reduction techniques in the context of supervised data analysis. We introduce a framework for Regularized PLS by solving a relaxation of the SIMPLS optimization problem with penalties on the PLS loadings vectors. Our approach enjoys many advantages including flexi...

  15. Handbook of Partial Least Squares Concepts, Methods and Applications

    CERN Document Server

    Vinzi, Vincenzo Esposito; Henseler, Jörg

    2010-01-01

    This handbook provides a comprehensive overview of Partial Least Squares (PLS) methods with specific reference to their use in marketing and with a discussion of the directions of current research and perspectives. It covers the broad area of PLS methods, from regression to structural equation modeling applications, software and interpretation of results. The handbook serves both as an introduction for those without prior knowledge of PLS and as a comprehensive reference for researchers and practitioners interested in the most recent advances in PLS methodology.

  16. A comparative quantitative analysis of the IDEAL (iterative decomposition of water and fat with echo asymmetry and least-squares estimation) and the CHESS (chemical shift selection suppression) techniques in 3.0 T L-spine MRI

    Science.gov (United States)

    Kim, Eng-Chan; Cho, Jae-Hwan; Kim, Min-Hye; Kim, Ki-Hong; Choi, Cheon-Woong; Seok, Jong-min; Na, Kil-Ju; Han, Man-Seok

    2013-03-01

    This study was conducted on 20 patients who had undergone pedicle screw fixation between March and December 2010 to quantitatively compare a conventional fat suppression technique, CHESS (chemical shift selection suppression), and a new technique, IDEAL (iterative decomposition of water and fat with echo asymmetry and least squares estimation). The general efficacy and usefulness of the IDEAL technique was also evaluated. Fat-suppressed transverse-relaxation-weighed images and longitudinal-relaxation-weighted images were obtained before and after contrast injection by using these two techniques with a 1.5T MR (magnetic resonance) scanner. The obtained images were analyzed for image distortion, susceptibility artifacts and homogenous fat removal in the target region. The results showed that the image distortion due to the susceptibility artifacts caused by implanted metal was lower in the images obtained using the IDEAL technique compared to those obtained using the CHESS technique. The results of a qualitative analysis also showed that compared to the CHESS technique, fewer susceptibility artifacts and more homogenous fat removal were found in the images obtained using the IDEAL technique in a comparative image evaluation of the axial plane images before and after contrast injection. In summary, compared to the CHESS technique, the IDEAL technique showed a lower occurrence of susceptibility artifacts caused by metal and lower image distortion. In addition, more homogenous fat removal was shown in the IDEAL technique.

  17. Application of Genetic Algorithm (GA) Assisted Partial Least Square (PLS) Analysis on Trilinear and Non-trilinear Fluorescence Data Sets to Quantify the Fluorophores in Multifluorophoric Mixtures: Improving Quantification Accuracy of Fluorimetric Estimations of Dilute Aqueous Mixtures.

    Science.gov (United States)

    Kumar, Keshav

    2018-03-29

    Excitation-emission matrix fluorescence (EEMF) and total synchronous fluorescence spectroscopy (TSFS) are the 2 fluorescence techniques that are commonly used for the analysis of multifluorophoric mixtures. These 2 fluorescence techniques are conceptually different and provide certain advantages over each other. The manual analysis of such highly correlated large volume of EEMF and TSFS towards developing a calibration model is difficult. Partial least square (PLS) analysis can analyze the large volume of EEMF and TSFS data sets by finding important factors that maximize the correlation between the spectral and concentration information for each fluorophore. However, often the application of PLS analysis on entire data sets does not provide a robust calibration model and requires application of suitable pre-processing step. The present work evaluates the application of genetic algorithm (GA) analysis prior to PLS analysis on EEMF and TSFS data sets towards improving the precision and accuracy of the calibration model. The GA algorithm essentially combines the advantages provided by stochastic methods with those provided by deterministic approaches and can find the set of EEMF and TSFS variables that perfectly correlate well with the concentration of each of the fluorophores present in the multifluorophoric mixtures. The utility of the GA assisted PLS analysis is successfully validated using (i) EEMF data sets acquired for dilute aqueous mixture of four biomolecules and (ii) TSFS data sets acquired for dilute aqueous mixtures of four carcinogenic polycyclic aromatic hydrocarbons (PAHs) mixtures. In the present work, it is shown that by using the GA it is possible to significantly improve the accuracy and precision of the PLS calibration model developed for both EEMF and TSFS data set. Hence, GA must be considered as a useful pre-processing technique while developing an EEMF and TSFS calibration model.

  18. Emulating facial biomechanics using multivariate partial least squares surrogate models.

    Science.gov (United States)

    Wu, Tim; Martens, Harald; Hunter, Peter; Mithraratne, Kumar

    2014-11-01

    A detailed biomechanical model of the human face driven by a network of muscles is a useful tool in relating the muscle activities to facial deformations. However, lengthy computational times often hinder its applications in practical settings. The objective of this study is to replace precise but computationally demanding biomechanical model by a much faster multivariate meta-model (surrogate model), such that a significant speedup (to real-time interactive speed) can be achieved. Using a multilevel fractional factorial design, the parameter space of the biomechanical system was probed from a set of sample points chosen to satisfy maximal rank optimality and volume filling. The input-output relationship at these sampled points was then statistically emulated using linear and nonlinear, cross-validated, partial least squares regression models. It was demonstrated that these surrogate models can mimic facial biomechanics efficiently and reliably in real-time. Copyright © 2014 John Wiley & Sons, Ltd.

  19. Application of pulse pile-up correction spectrum to the library least-squares method

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sang Hoon [Kyungpook National Univ., Daegu (Korea, Republic of)

    2006-12-15

    The Monte Carlo simulation code CEARPPU has been developed and updated to provide pulse pile-up correction spectra for high counting rate cases. For neutron activation analysis, CEARPPU correction spectra were used in library least-squares method to give better isotopic activity results than the convention library least-squares fitting with uncorrected spectra.

  20. The Relationship of Dairy Farm Eco-Efficiency with Intensification and Self-Sufficiency. Evidence from the French Dairy Sector Using Life Cycle Analysis, Data Envelopment Analysis and Partial Least Squares Structural Equation Modelling.

    Directory of Open Access Journals (Sweden)

    Andreas Diomedes Soteriades

    Full Text Available We aimed at quantifying the extent to which agricultural management practices linked to animal production and land use affect environmental outcomes at a larger scale. Two practices closely linked to farm environmental performance at a larger scale are farming intensity, often resulting in greater off-farm environmental impacts (land, non-renewable energy use etc. associated with the production of imported inputs (e.g. concentrates, fertilizer; and the degree of self-sufficiency, i.e. the farm's capacity to produce goods from its own resources, with higher control over nutrient recycling and thus minimization of losses to the environment, often resulting in greater on-farm impacts (eutrophication, acidification etc.. We explored the relationship of these practices with farm environmental performance for 185 French specialized dairy farms. We used Partial Least Squares Structural Equation Modelling to build, and relate, latent variables of environmental performance, intensification and self-sufficiency. Proxy indicators reflected the latent variables for intensification (milk yield/cow, use of maize silage etc. and self-sufficiency (home-grown feed/total feed use, on-farm energy/total energy use etc.. Environmental performance was represented by an aggregate 'eco-efficiency' score per farm derived from a Data Envelopment Analysis model fed with LCA and farm output data. The dataset was split into two spatially heterogeneous (bio-physical conditions, production patterns regions. For both regions, eco-efficiency was significantly negatively related with milk yield/cow and the use of maize silage and imported concentrates. However, these results might not necessarily hold for intensive yet more self-sufficient farms. This requires further investigation with latent variables for intensification and self-sufficiency that do not largely overlap- a modelling challenge that occurred here. We conclude that the environmental 'sustainability' of intensive

  1. The Relationship of Dairy Farm Eco-Efficiency with Intensification and Self-Sufficiency. Evidence from the French Dairy Sector Using Life Cycle Analysis, Data Envelopment Analysis and Partial Least Squares Structural Equation Modelling.

    Science.gov (United States)

    Soteriades, Andreas Diomedes; Stott, Alistair William; Moreau, Sindy; Charroin, Thierry; Blanchard, Melanie; Liu, Jiayi; Faverdin, Philippe

    2016-01-01

    We aimed at quantifying the extent to which agricultural management practices linked to animal production and land use affect environmental outcomes at a larger scale. Two practices closely linked to farm environmental performance at a larger scale are farming intensity, often resulting in greater off-farm environmental impacts (land, non-renewable energy use etc.) associated with the production of imported inputs (e.g. concentrates, fertilizer); and the degree of self-sufficiency, i.e. the farm's capacity to produce goods from its own resources, with higher control over nutrient recycling and thus minimization of losses to the environment, often resulting in greater on-farm impacts (eutrophication, acidification etc.). We explored the relationship of these practices with farm environmental performance for 185 French specialized dairy farms. We used Partial Least Squares Structural Equation Modelling to build, and relate, latent variables of environmental performance, intensification and self-sufficiency. Proxy indicators reflected the latent variables for intensification (milk yield/cow, use of maize silage etc.) and self-sufficiency (home-grown feed/total feed use, on-farm energy/total energy use etc.). Environmental performance was represented by an aggregate 'eco-efficiency' score per farm derived from a Data Envelopment Analysis model fed with LCA and farm output data. The dataset was split into two spatially heterogeneous (bio-physical conditions, production patterns) regions. For both regions, eco-efficiency was significantly negatively related with milk yield/cow and the use of maize silage and imported concentrates. However, these results might not necessarily hold for intensive yet more self-sufficient farms. This requires further investigation with latent variables for intensification and self-sufficiency that do not largely overlap- a modelling challenge that occurred here. We conclude that the environmental 'sustainability' of intensive dairy farming

  2. Development and validation of a Partial Least Squares-Discriminant Analysis (PLS-DA) model based on the determination of ethyl glucuronide (EtG) and fatty acid ethyl esters (FAEEs) in hair for the diagnosis of chronic alcohol abuse.

    Science.gov (United States)

    Alladio, E; Giacomelli, L; Biosa, G; Corcia, D Di; Gerace, E; Salomone, A; Vincenti, M

    2018-01-01

    The chronic intake of an excessive amount of alcohol is currently ascertained by determining the concentration of direct alcohol metabolites in the hair samples of the alleged abusers, including ethyl glucuronide (EtG) and, less frequently, fatty acid ethyl esters (FAEEs). Indirect blood biomarkers of alcohol abuse are still determined to support hair EtG results and diagnose a consequent liver impairment. In the present study, the supporting role of hair FAEEs is compared with indirect blood biomarkers with respect to the contexts in which hair EtG interpretation is uncertain. Receiver Operating Characteristics (ROC) curves and multivariate Principal Component Analysis (PCA) demonstrated much stronger correlation of EtG results with FAEEs than with any single indirect biomarker or their combinations. Partial Least Squares Discriminant Analysis (PLS-DA) models based on hair EtG and FAEEs were developed to maximize the biomarkers information content on a multivariate background. The final PLS-DA model yielded 100% correct classification on a training/evaluation dataset of 155 subjects, including both chronic alcohol abusers and social drinkers. Then, the PLS-DA model was validated on an external dataset of 81 individual providing optimal discrimination ability between chronic alcohol abusers and social drinkers, in terms of specificity and sensitivity. The PLS-DA scores obtained for each subject, with respect to the PLS-DA model threshold that separates the probabilistic distributions for the two classes, furnished a likelihood ratio value, which in turn conveys the strength of the experimental data support to the classification decision, within a Bayesian logic. Typical boundary real cases from daily work are discussed, too. Copyright © 2017 Elsevier B.V. All rights reserved.

  3. Microscale Solubility Measurements of Matrix-Assisted Laser Desorption-Ionization (MALDI) Matrices Using Attenuated Total Reflection (ATR) Fourier Transform Infrared Spectroscopy (FT-IR) Coupled with Partial Least Squares (PLS) Analysis.

    Science.gov (United States)

    Gorre, Elsa; Owens, Kevin G

    2016-11-01

    In this work an attenuated total reflection Fourier transform infrared (FT-IR) absorption based method is used to measure the solubility of two matrix-assisted laser desorption-ionization (MALDI) matrices in a few pure solvents and mixtures of acetonitrile and water using low microliter amounts of solution. Results from a method that averages the values obtained from multiple calibration curves created by manual peak picking are compared to those predicted using a partial least squares (PLS) chemometrics approach. The PLS method provided solubility values that were in good agreement with the manual method with significantly greater ease of analysis. As a test, the solubility of adipic acid in acetone was measured using the two methods of analysis, and the values are in good agreement with solubility values reported in literature. The solubilities of the MALDI matrices α-cyano-4-hydroxy cinnamic acid (CHCA) and sinapinic acid (SA) were measured in a series of mixtures made from acetonitrile (ACN) and water; surprisingly, the results show a highly nonlinear trend. While both CHCA and SA show solubility values of less than 10 mg/mL in the pure solvents, the solubility value for SA increases to 56.3 mg/mL in a 75:25 v/v ACN:water mixture. This can have a significant effect on the matrix-to-analyte ratios in the MALDI experiment when sample protocols call for preparation of a saturated solution of the matrix in the chosen solvent system. © The Author(s) 2016.

  4. Least-squares reverse time migration of multiples

    KAUST Repository

    Zhang, Dongliang; Schuster, Gerard T.

    2013-01-01

    The theory of least-squares reverse time migration of multiples (RTMM) is presented. In this method, least squares migration (LSM) is used to image free-surface multiples where the recorded traces are used as the time histories of the virtual

  5. Solution of a Complex Least Squares Problem with Constrained Phase.

    Science.gov (United States)

    Bydder, Mark

    2010-12-30

    The least squares solution of a complex linear equation is in general a complex vector with independent real and imaginary parts. In certain applications in magnetic resonance imaging, a solution is desired such that each element has the same phase. A direct method for obtaining the least squares solution to the phase constrained problem is described.

  6. note: The least square nucleolus is a general nucleolus

    OpenAIRE

    Elisenda Molina; Juan Tejada

    2000-01-01

    This short note proves that the least square nucleolus (Ruiz et al. (1996)) and the lexicographical solution (Sakawa and Nishizaki (1994)) select the same imputation in each game with nonempty imputation set. As a consequence the least square nucleolus is a general nucleolus (Maschler et al. (1992)).

  7. Application of least-squares method to decay heat evaluation

    International Nuclear Information System (INIS)

    Schmittroth, F.; Schenter, R.E.

    1976-01-01

    Generalized least-squares methods are applied to decay-heat experiments and summation calculations to arrive at evaluated values and uncertainties for the fission-product decay-heat from the thermal fission of 235 U. Emphasis is placed on a proper treatment of both statistical and correlated uncertainties in the least-squares method

  8. Flow Applications of the Least Squares Finite Element Method

    Science.gov (United States)

    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.

  9. RCS Leak Rate Calculation with High Order Least Squares Method

    International Nuclear Information System (INIS)

    Lee, Jeong Hun; Kang, Young Kyu; Kim, Yang Ki

    2010-01-01

    As a part of action items for Application of Leak before Break(LBB), RCS Leak Rate Calculation Program is upgraded in Kori unit 3 and 4. For real time monitoring of operators, periodic calculation is needed and corresponding noise reduction scheme is used. This kind of study was issued in Korea, so there have upgraded and used real time RCS Leak Rate Calculation Program in UCN unit 3 and 4 and YGN unit 1 and 2. For reduction of the noise in signals, Linear Regression Method was used in those programs. Linear Regression Method is powerful method for noise reduction. But the system is not static with some alternative flow paths and this makes mixed trend patterns of input signal values. In this condition, the trend of signal and average of Linear Regression are not entirely same pattern. In this study, high order Least squares Method is used to follow the trend of signal and the order of calculation is rearranged. The result of calculation makes reasonable trend and the procedure is physically consistence

  10. Weighted least squares phase unwrapping based on the wavelet transform

    Science.gov (United States)

    Chen, Jiafeng; Chen, Haiqin; Yang, Zhengang; Ren, Haixia

    2007-01-01

    The weighted least squares phase unwrapping algorithm is a robust and accurate method to solve phase unwrapping problem. This method usually leads to a large sparse linear equation system. Gauss-Seidel relaxation iterative method is usually used to solve this large linear equation. However, this method is not practical due to its extremely slow convergence. The multigrid method is an efficient algorithm to improve convergence rate. However, this method needs an additional weight restriction operator which is very complicated. For this reason, the multiresolution analysis method based on the wavelet transform is proposed. By applying the wavelet transform, the original system is decomposed into its coarse and fine resolution levels and an equivalent equation system with better convergence condition can be obtained. Fast convergence in separate coarse resolution levels speeds up the overall system convergence rate. The simulated experiment shows that the proposed method converges faster and provides better result than the multigrid method.

  11. Optimization Method of Fusing Model Tree into Partial Least Squares

    Directory of Open Access Journals (Sweden)

    Yu Fang

    2017-01-01

    Full Text Available Partial Least Square (PLS can’t adapt to the characteristics of the data of many fields due to its own features multiple independent variables, multi-dependent variables and non-linear. However, Model Tree (MT has a good adaptability to nonlinear function, which is made up of many multiple linear segments. Based on this, a new method combining PLS and MT to analysis and predict the data is proposed, which build MT through the main ingredient and the explanatory variables(the dependent variable extracted from PLS, and extract residual information constantly to build Model Tree until well-pleased accuracy condition is satisfied. Using the data of the maxingshigan decoction of the monarch drug to treat the asthma or cough and two sample sets in the UCI Machine Learning Repository, the experimental results show that, the ability of explanation and predicting get improved in the new method.

  12. Polynomial regression analysis and significance test of the regression function

    International Nuclear Information System (INIS)

    Gao Zhengming; Zhao Juan; He Shengping

    2012-01-01

    In order to analyze the decay heating power of a certain radioactive isotope per kilogram with polynomial regression method, the paper firstly demonstrated the broad usage of polynomial function and deduced its parameters with ordinary least squares estimate. Then significance test method of polynomial regression function is derived considering the similarity between the polynomial regression model and the multivariable linear regression model. Finally, polynomial regression analysis and significance test of the polynomial function are done to the decay heating power of the iso tope per kilogram in accord with the authors' real work. (authors)

  13. Quantitative determination of phenolic compounds by UHPLC-UV-MS and use of partial least-square discriminant analysis to differentiate chemo-types of Chamomile/Chrysanthemum flower heads.

    Science.gov (United States)

    Avula, Bharathi; Wang, Yan-Hong; Wang, Mei; Avonto, Cristina; Zhao, Jianping; Smillie, Troy J; Rua, Diego; Khan, Ikhlas A

    2014-01-01

    A new rapid UHPLC-UV-QTOF/MS method has been developed for the simultaneous analysis of nine phenolic compounds [(Z)-2-β-d-glucopyranosyloxy-4-methoxycinnamic acid (cis-GMCA), chlorogenic acid, (E)-2-β-d-glucopyranosyloxy-4-methoxycinnamic acid (trans-GMCA), quercetagetin-7-O-β-d-glucopyranoside, luteolin-7-O-β-d-glucoside, apigenin-7-O-β-d-glucoside, chamaemeloside, apigenin 7-O-(6″-O-acetyl-β-d-glucopyranoside), apigenin] and one polyacetylene (tonghaosu) from the flower heads of Chamomile/Chrysanthemum samples. The chromatographic separation was achieved using a reversed phase C18 column with a mobile phase of water and acetonitrile, both containing 0.05% formic acid. The ten compounds were completely separated within 15min at a flow rate of 0.25mL/min with a 2μL injection volume. The different chemo-types of Chamomiles/Chrysanthemum displayed variations in the presence of chemical constituents. German Chamomile samples confirmed the presence of cis-GMCA, trans-GMCA, apigenin-7-O-β-d-glucoside and tonghaosu as major constituents whereas Roman chamomile samples confirmed the presence of chamamaeloside and apigenin as major compounds. The Chrysanthemum morifolium samples showed the presence of luteolin-7-O-β-d-glucose as the major compound. The method was applied for the analysis of various commercial products including capsules, tea bags, body and hair care products. LC-mass spectrometry with electrospray ionization (ESI) interface method is described for the evaluation of ten compounds in plant samples and commercial products. This method involved the detection of [M+Na](+) and [M+H](+) ions in the positive mode. Partial least squares discriminant analysis (PLS-DA) was used to visualize commercial samples quality and may be of value for discriminating between chamomile types and Chrysanthemum with regards to the relative content of individual constituents. The results indicated that the method is suitable as a quality control test for various

  14. A Newton Algorithm for Multivariate Total Least Squares Problems

    Directory of Open Access Journals (Sweden)

    WANG Leyang

    2016-04-01

    Full Text Available In order to improve calculation efficiency of parameter estimation, an algorithm for multivariate weighted total least squares adjustment based on Newton method is derived. The relationship between the solution of this algorithm and that of multivariate weighted total least squares adjustment based on Lagrange multipliers method is analyzed. According to propagation of cofactor, 16 computational formulae of cofactor matrices of multivariate total least squares adjustment are also listed. The new algorithm could solve adjustment problems containing correlation between observation matrix and coefficient matrix. And it can also deal with their stochastic elements and deterministic elements with only one cofactor matrix. The results illustrate that the Newton algorithm for multivariate total least squares problems could be practiced and have higher convergence rate.

  15. Bounded Perturbation Regularization for Linear Least Squares Estimation

    KAUST Repository

    Ballal, Tarig; Suliman, Mohamed Abdalla Elhag; Al-Naffouri, Tareq Y.

    2017-01-01

    This paper addresses the problem of selecting the regularization parameter for linear least-squares estimation. We propose a new technique called bounded perturbation regularization (BPR). In the proposed BPR method, a perturbation with a bounded

  16. Multi-source least-squares migration of marine data

    KAUST Repository

    Wang, Xin; Schuster, Gerard T.

    2012-01-01

    Kirchhoff based multi-source least-squares migration (MSLSM) is applied to marine streamer data. To suppress the crosstalk noise from the excitation of multiple sources, a dynamic encoding function (including both time-shifts and polarity changes

  17. Regularized plane-wave least-squares Kirchhoff migration

    KAUST Repository

    Wang, Xin; Dai, Wei; Schuster, Gerard T.

    2013-01-01

    A Kirchhoff least-squares migration (LSM) is developed in the prestack plane-wave domain to increase the quality of migration images. A regularization term is included that accounts for mispositioning of reflectors due to errors in the velocity

  18. Plane-wave Least-squares Reverse Time Migration

    KAUST Repository

    Dai, Wei; Schuster, Gerard T.

    2012-01-01

    convergence for least-squares migration even when the migration velocity is not completely accurate. To significantly reduce computation cost, linear phase shift encoding is applied to hundreds of shot gathers to produce dozens of planes waves. A

  19. 3D plane-wave least-squares Kirchhoff migration

    KAUST Repository

    Wang, Xin; Dai, Wei; Huang, Yunsong; Schuster, Gerard T.

    2014-01-01

    A three dimensional least-squares Kirchhoff migration (LSM) is developed in the prestack plane-wave domain to increase the quality of migration images and the computational efficiency. Due to the limitation of current 3D marine acquisition

  20. Making the most out of least-squares migration

    KAUST Repository

    Huang, Yunsong; Dutta, Gaurav; Dai, Wei; Wang, Xin; Schuster, Gerard T.; Yu, Jianhua

    2014-01-01

    ) weak amplitudes resulting from geometric spreading, attenuation, and defocusing. These problems can be remedied in part by least-squares migration (LSM), also known as linearized seismic inversion or migration deconvolution (MD), which aims to linearly

  1. Making the most out of the least (squares migration)

    KAUST Repository

    Dutta, Gaurav; Huang, Yunsong; Dai, Wei; Wang, Xin; Schuster, Gerard T.

    2014-01-01

    ) ringiness caused by a ringy source wavelet. To partly remedy these problems, least-squares migration (LSM), also known as linearized seismic inversion or migration deconvolution (MD), proposes to linearly invert seismic data for the reflectivity distribution

  2. A new stabilized least-squares imaging condition

    International Nuclear Information System (INIS)

    Vivas, Flor A; Pestana, Reynam C; Ursin, Bjørn

    2009-01-01

    The classical deconvolution imaging condition consists of dividing the upgoing wave field by the downgoing wave field and summing over all frequencies and sources. The least-squares imaging condition consists of summing the cross-correlation of the upgoing and downgoing wave fields over all frequencies and sources, and dividing the result by the total energy of the downgoing wave field. This procedure is more stable than using the classical imaging condition, but it still requires stabilization in zones where the energy of the downgoing wave field is small. To stabilize the least-squares imaging condition, the energy of the downgoing wave field is replaced by its average value computed in a horizontal plane in poorly illuminated regions. Applications to the Marmousi and Sigsbee2A data sets show that the stabilized least-squares imaging condition produces better images than the least-squares and cross-correlation imaging conditions

  3. A Generalized Autocovariance Least-Squares Method for Covariance Estimation

    DEFF Research Database (Denmark)

    Åkesson, Bernt Magnus; Jørgensen, John Bagterp; Poulsen, Niels Kjølstad

    2007-01-01

    A generalization of the autocovariance least- squares method for estimating noise covariances is presented. The method can estimate mutually correlated system and sensor noise and can be used with both the predicting and the filtering form of the Kalman filter.......A generalization of the autocovariance least- squares method for estimating noise covariances is presented. The method can estimate mutually correlated system and sensor noise and can be used with both the predicting and the filtering form of the Kalman filter....

  4. Least-squares fit of a linear combination of functions

    Directory of Open Access Journals (Sweden)

    Niraj Upadhyay

    2013-12-01

    Full Text Available We propose that given a data-set $S=\\{(x_i,y_i/i=1,2,{\\dots}n\\}$ and real-valued functions $\\{f_\\alpha(x/\\alpha=1,2,{\\dots}m\\},$ the least-squares fit vector $A=\\{a_\\alpha\\}$ for $y=\\sum_\\alpha a_{\\alpha}f_\\alpha(x$ is $A = (F^TF^{-1}F^TY$ where $[F_{i\\alpha}]=[f_\\alpha(x_i].$ We test this formalism by deriving the algebraic expressions of the regression coefficients in $y = ax + b$ and in $y = ax^2 + bx + c.$ As a practical application, we successfully arrive at the coefficients in the semi-empirical mass formula of nuclear physics. The formalism is {\\it generic} - it has the potential of being applicable to any {\\it type} of $\\{x_i\\}$ as long as there exist appropriate $\\{f_\\alpha\\}.$ The method can be exploited with a CAS or an object-oriented language and is excellently suitable for parallel-processing.

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

    Energy Technology Data Exchange (ETDEWEB)

    Lai, Chen-Yao G. [National Chung Cheng Univ., Chia-Yi (Taiwan, Province of China)

    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.

  6. Method for nonlinear exponential regression analysis

    Science.gov (United States)

    Junkin, B. G.

    1972-01-01

    Two computer programs developed according to two general types of exponential models for conducting nonlinear exponential regression analysis are described. Least squares procedure is used in which the nonlinear problem is linearized by expanding in a Taylor series. Program is written in FORTRAN 5 for the Univac 1108 computer.

  7. Spatial Estimation of Losses Attributable to Meteorological Disasters in a Specific Area (105.0°E–115.0°E, 25°N–35°N Using Bayesian Maximum Entropy and Partial Least Squares Regression

    Directory of Open Access Journals (Sweden)

    F. S. Zhang

    2016-01-01

    Full Text Available The spatial mapping of losses attributable to such disasters is now well established as a means of describing the spatial patterns of disaster risk, and it has been shown to be suitable for many types of major meteorological disasters. However, few studies have been carried out by developing a regression model to estimate the effects of the spatial distribution of meteorological factors on losses associated with meteorological disasters. In this study, the proposed approach is capable of the following: (a estimating the spatial distributions of seven meteorological factors using Bayesian maximum entropy, (b identifying the four mapping methods used in this research with the best performance based on the cross validation, and (c establishing a fitted model between the PLS components and disaster losses information using partial least squares regression within a specific research area. The results showed the following: (a best mapping results were produced by multivariate Bayesian maximum entropy with probabilistic soft data; (b the regression model using three PLS components, extracted from seven meteorological factors by PLS method, was the most predictive by means of PRESS/SS test; (c northern Hunan Province sustains the most damage, and southeastern Gansu Province and western Guizhou Province sustained the least.

  8. Least squares reverse time migration of controlled order multiples

    Science.gov (United States)

    Liu, Y.

    2016-12-01

    Imaging using the reverse time migration of multiples generates inherent crosstalk artifacts due to the interference among different order multiples. Traditionally, least-square fitting has been used to address this issue by seeking the best objective function to measure the amplitude differences between the predicted and observed data. We have developed an alternative objective function by decomposing multiples into different orders to minimize the difference between Born modeling predicted multiples and specific-order multiples from observational data in order to attenuate the crosstalk. This method is denoted as the least-squares reverse time migration of controlled order multiples (LSRTM-CM). Our numerical examples demonstrated that the LSRTM-CM can significantly improve image quality compared with reverse time migration of multiples and least-square reverse time migration of multiples. Acknowledgments This research was funded by the National Nature Science Foundation of China (Grant Nos. 41430321 and 41374138).

  9. A comparative analysis of the EEDF obtained by Regularization and by Least square fit methods; Un analisis comparativo de la EEDF obtenido por metodos de regularizacion y por un ajuste de minimos cuadrados

    Energy Technology Data Exchange (ETDEWEB)

    Gutierrez T, C.; Flores Ll, H. [ININ, 52045 Ocoyoacac, Estado de Mexico (Mexico)

    2004-07-01

    The second derived of the characteristic curve current-voltage (I - V) of a Langmuir probe (I - V) is numerically calculated using the Tikhonov method for to determine the distribution function of the electrons energy (EEDF). One comparison of the obtained EEDF and a fit by least square are discussed (LS). The I - V experimental curve is obtained in a plasma source in the electron cyclotron resonance (ECR) using a cylindrical probe. The parameters of plasma are determined of the EEDF by means of the Laframboise theory. For the case of the LS fit, the obtained results are similar to those obtained by the Tikhonov method, but in the first case the procedure is slow to achieve the best fit. (Author)

  10. Parameter Estimation of Permanent Magnet Synchronous Motor Using Orthogonal Projection and Recursive Least Squares Combinatorial Algorithm

    Directory of Open Access Journals (Sweden)

    Iman Yousefi

    2015-01-01

    Full Text Available This paper presents parameter estimation of Permanent Magnet Synchronous Motor (PMSM using a combinatorial algorithm. Nonlinear fourth-order space state model of PMSM is selected. This model is rewritten to the linear regression form without linearization. Noise is imposed to the system in order to provide a real condition, and then combinatorial Orthogonal Projection Algorithm and Recursive Least Squares (OPA&RLS method is applied in the linear regression form to the system. Results of this method are compared to the Orthogonal Projection Algorithm (OPA and Recursive Least Squares (RLS methods to validate the feasibility of the proposed method. Simulation results validate the efficacy of the proposed algorithm.

  11. Oxidation in fish-oil-enriched mayonnaise 2 : Assessment of the efficacy of different tocopherol antioxidant systems by discriminant partial least squares regression analysis

    DEFF Research Database (Denmark)

    Jacobsen, Charlotte; Hartvigsen, Karsten; Lund, Pia

    2000-01-01

    . The rheological and structural properties of the mayonnaise were also affected by the addition of extra emulsifier, but this did not influence the formation of fishy and rancid off-flavours. Addition of the A system caused the immediate formation of distinct fish; and rancid off-flavours in the fresh mayonnaises......Oxidative protection of mayonnaises with 16% fish oil was studied during cold storage (5 degrees C) after supplementation with different tocopherol systems: the ternary antioxidant system ascorbic acid, lecithin and tocopherol (A/L/T), and two commercial mixtures, an oil-soluble (Toco 70......) preparation and a water-soluble (Grindox 1032) preparation, The physical structure of the fish-oil-enriched mayonnaise was manipulated by adding extra emulsifier (Panodan TR) with the purpose of investigating whether or not this affected the antioxidative activity of the tocopherol mixtures. A number...

  12. Multi-source least-squares migration of marine data

    KAUST Repository

    Wang, Xin

    2012-11-04

    Kirchhoff based multi-source least-squares migration (MSLSM) is applied to marine streamer data. To suppress the crosstalk noise from the excitation of multiple sources, a dynamic encoding function (including both time-shifts and polarity changes) is applied to the receiver side traces. Results show that the MSLSM images are of better quality than the standard Kirchhoff migration and reverse time migration images; moreover, the migration artifacts are reduced and image resolution is significantly improved. The computational cost of MSLSM is about the same as conventional least-squares migration, but its IO cost is significantly decreased.

  13. Sparse least-squares reverse time migration using seislets

    KAUST Repository

    Dutta, Gaurav

    2015-08-19

    We propose sparse least-squares reverse time migration (LSRTM) using seislets as a basis for the reflectivity distribution. This basis is used along with a dip-constrained preconditioner that emphasizes image updates only along prominent dips during the iterations. These dips can be estimated from the standard migration image or from the gradient using plane-wave destruction filters or structural tensors. Numerical tests on synthetic datasets demonstrate the benefits of this method for mitigation of aliasing artifacts and crosstalk noise in multisource least-squares migration.

  14. Global Search Strategies for Solving Multilinear Least-Squares Problems

    Directory of Open Access Journals (Sweden)

    Mats Andersson

    2012-04-01

    Full Text Available The multilinear least-squares (MLLS problem is an extension of the linear least-squares problem. The difference is that a multilinear operator is used in place of a matrix-vector product. The MLLS is typically a large-scale problem characterized by a large number of local minimizers. It originates, for instance, from the design of filter networks. We present a global search strategy that allows for moving from one local minimizer to a better one. The efficiency of this strategy is illustrated by the results of numerical experiments performed for some problems related to the design of filter networks.

  15. LSL: a logarithmic least-squares adjustment method

    International Nuclear Information System (INIS)

    Stallmann, F.W.

    1982-01-01

    To meet regulatory requirements, spectral unfolding codes must not only provide reliable estimates for spectral parameters, but must also be able to determine the uncertainties associated with these parameters. The newer codes, which are more appropriately called adjustment codes, use the least squares principle to determine estimates and uncertainties. The principle is simple and straightforward, but there are several different mathematical models to describe the unfolding problem. In addition to a sound mathematical model, ease of use and range of options are important considerations in the construction of adjustment codes. Based on these considerations, a least squares adjustment code for neutron spectrum unfolding has been constructed some time ago and tentatively named LSL

  16. Moving least squares simulation of free surface flows

    DEFF Research Database (Denmark)

    Felter, C. L.; Walther, Jens Honore; Henriksen, Christian

    2014-01-01

    In this paper a Moving Least Squares method (MLS) for the simulation of 2D free surface flows is presented. The emphasis is on the governing equations, the boundary conditions, and the numerical implementation. The compressible viscous isothermal Navier–Stokes equations are taken as the starting ...

  17. Performance Evaluation of the Ordinary Least Square (OLS) and ...

    African Journals Online (AJOL)

    Nana Kwasi Peprah

    1Deparment of Geomatic Engineering, University of Mines and Technology, ... precise, accurate and can be used to execute any engineering works due to ..... and Ordinary Least Squares Methods”, Journal of Geomatics and Planning, Vol ... Technology”, Unpublished BSc Project Report, University of Mines and Technology ...

  18. Plane-wave Least-squares Reverse Time Migration

    KAUST Repository

    Dai, Wei

    2012-11-04

    Least-squares reverse time migration is formulated with a new parameterization, where the migration image of each shot is updated separately and a prestack image is produced with common image gathers. The advantage is that it can offer stable convergence for least-squares migration even when the migration velocity is not completely accurate. To significantly reduce computation cost, linear phase shift encoding is applied to hundreds of shot gathers to produce dozens of planes waves. A regularization term which penalizes the image difference between nearby angles are used to keep the prestack image consistent through all the angles. Numerical tests on a marine dataset is performed to illustrate the advantages of least-squares reverse time migration in the plane-wave domain. Through iterations of least-squares migration, the migration artifacts are reduced and the image resolution is improved. Empirical results suggest that the LSRTM in plane wave domain is an efficient method to improve the image quality and produce common image gathers.

  19. Multivariate calibration with least-squares support vector machines.

    NARCIS (Netherlands)

    Thissen, U.M.J.; Ustun, B.; Melssen, W.J.; Buydens, L.M.C.

    2004-01-01

    This paper proposes the use of least-squares support vector machines (LS-SVMs) as a relatively new nonlinear multivariate calibration method, capable of dealing with ill-posed problems. LS-SVMs are an extension of "traditional" SVMs that have been introduced recently in the field of chemistry and

  20. Preconditioned Iterative Methods for Solving Weighted Linear Least Squares Problems

    Czech Academy of Sciences Publication Activity Database

    Bru, R.; Marín, J.; Mas, J.; Tůma, Miroslav

    2014-01-01

    Roč. 36, č. 4 (2014), A2002-A2022 ISSN 1064-8275 Institutional support: RVO:67985807 Keywords : preconditioned iterative methods * incomplete decompositions * approximate inverses * linear least squares Subject RIV: BA - General Mathematics Impact factor: 1.854, year: 2014

  1. Least Squares Inference on Integrated Volatility and the Relationship between Efficient Prices and Noise

    DEFF Research Database (Denmark)

    Nolte, Ingmar; Voev, Valeri

    The expected value of sums of squared intraday returns (realized variance) gives rise to a least squares regression which adapts itself to the assumptions of the noise process and allows for a joint inference on integrated volatility (IV), noise moments and price-noise relations. In the iid noise...

  2. Bayesian model averaging and weighted average least squares : Equivariance, stability, and numerical issues

    NARCIS (Netherlands)

    De Luca, G.; Magnus, J.R.

    2011-01-01

    In this article, we describe the estimation of linear regression models with uncertainty about the choice of the explanatory variables. We introduce the Stata commands bma and wals, which implement, respectively, the exact Bayesian model-averaging estimator and the weighted-average least-squares

  3. Wave-equation Q tomography and least-squares migration

    KAUST Repository

    Dutta, Gaurav

    2016-03-01

    This thesis designs new methods for Q tomography and Q-compensated prestack depth migration when the recorded seismic data suffer from strong attenuation. A motivation of this work is that the presence of gas clouds or mud channels in overburden structures leads to the distortion of amplitudes and phases in seismic waves propagating inside the earth. If the attenuation parameter Q is very strong, i.e., Q<30, ignoring the anelastic effects in imaging can lead to dimming of migration amplitudes and loss of resolution. This, in turn, adversely affects the ability to accurately predict reservoir properties below such layers. To mitigate this problem, I first develop an anelastic least-squares reverse time migration (Q-LSRTM) technique. I reformulate the conventional acoustic least-squares migration problem as a viscoacoustic linearized inversion problem. Using linearized viscoacoustic modeling and adjoint operators during the least-squares iterations, I show with numerical tests that Q-LSRTM can compensate for the amplitude loss and produce images with better balanced amplitudes than conventional migration. To estimate the background Q model that can be used for any Q-compensating migration algorithm, I then develop a wave-equation based optimization method that inverts for the subsurface Q distribution by minimizing a skeletonized misfit function ε. Here, ε is the sum of the squared differences between the observed and the predicted peak/centroid-frequency shifts of the early-arrivals. Through numerical tests on synthetic and field data, I show that noticeable improvements in the migration image quality can be obtained from Q models inverted using wave-equation Q tomography. A key feature of skeletonized inversion is that it is much less likely to get stuck in a local minimum than a standard waveform inversion method. Finally, I develop a preconditioning technique for least-squares migration using a directional Gabor-based preconditioning approach for isotropic

  4. Linearized least-square imaging of internally scattered data

    KAUST Repository

    Aldawood, Ali; Hoteit, Ibrahim; Turkiyyah, George M.; Zuberi, M. A H; Alkhalifah, Tariq Ali

    2014-01-01

    Internal multiples deteriorate the quality of the migrated image obtained conventionally by imaging single scattering energy. However, imaging internal multiples properly has the potential to enhance the migrated image because they illuminate zones in the subsurface that are poorly illuminated by single-scattering energy such as nearly vertical faults. Standard migration of these multiples provide subsurface reflectivity distributions with low spatial resolution and migration artifacts due to the limited recording aperture, coarse sources and receivers sampling, and the band-limited nature of the source wavelet. Hence, we apply a linearized least-square inversion scheme to mitigate the effect of the migration artifacts, enhance the spatial resolution, and provide more accurate amplitude information when imaging internal multiples. Application to synthetic data demonstrated the effectiveness of the proposed inversion in imaging a reflector that is poorly illuminated by single-scattering energy. The least-square inversion of doublescattered data helped delineate that reflector with minimal acquisition fingerprint.

  5. Unweighted least squares phase unwrapping by means of multigrid techniques

    Science.gov (United States)

    Pritt, Mark D.

    1995-11-01

    We present a multigrid algorithm for unweighted least squares phase unwrapping. This algorithm applies Gauss-Seidel relaxation schemes to solve the Poisson equation on smaller, coarser grids and transfers the intermediate results to the finer grids. This approach forms the basis of our multigrid algorithm for weighted least squares phase unwrapping, which is described in a separate paper. The key idea of our multigrid approach is to maintain the partial derivatives of the phase data in separate arrays and to correct these derivatives at the boundaries of the coarser grids. This maintains the boundary conditions necessary for rapid convergence to the correct solution. Although the multigrid algorithm is an iterative algorithm, we demonstrate that it is nearly as fast as the direct Fourier-based method. We also describe how to parallelize the algorithm for execution on a distributed-memory parallel processor computer or a network-cluster of workstations.

  6. Source allocation by least-squares hydrocarbon fingerprint matching

    Energy Technology Data Exchange (ETDEWEB)

    William A. Burns; Stephen M. Mudge; A. Edward Bence; Paul D. Boehm; John S. Brown; David S. Page; Keith R. Parker [W.A. Burns Consulting Services LLC, Houston, TX (United States)

    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.

  7. Least-Square Prediction for Backward Adaptive Video Coding

    Directory of Open Access Journals (Sweden)

    Li Xin

    2006-01-01

    Full Text Available Almost all existing approaches towards video coding exploit the temporal redundancy by block-matching-based motion estimation and compensation. Regardless of its popularity, block matching still reflects an ad hoc understanding of the relationship between motion and intensity uncertainty models. In this paper, we present a novel backward adaptive approach, named "least-square prediction" (LSP, and demonstrate its potential in video coding. Motivated by the duality between edge contour in images and motion trajectory in video, we propose to derive the best prediction of the current frame from its causal past using least-square method. It is demonstrated that LSP is particularly effective for modeling video material with slow motion and can be extended to handle fast motion by temporal warping and forward adaptation. For typical QCIF test sequences, LSP often achieves smaller MSE than , full-search, quarter-pel block matching algorithm (BMA without the need of transmitting any overhead.

  8. Least squares orthogonal polynomial approximation in several independent variables

    International Nuclear Information System (INIS)

    Caprari, R.S.

    1992-06-01

    This paper begins with an exposition of a systematic technique for generating orthonormal polynomials in two independent variables by application of the Gram-Schmidt orthogonalization procedure of linear algebra. It is then demonstrated how a linear least squares approximation for experimental data or an arbitrary function can be generated from these polynomials. The least squares coefficients are computed without recourse to matrix arithmetic, which ensures both numerical stability and simplicity of implementation as a self contained numerical algorithm. The Gram-Schmidt procedure is then utilised to generate a complete set of orthogonal polynomials of fourth degree. A theory for the transformation of the polynomial representation from an arbitrary basis into the familiar sum of products form is presented, together with a specific implementation for fourth degree polynomials. Finally, the computational integrity of this algorithm is verified by reconstructing arbitrary fourth degree polynomials from their values at randomly chosen points in their domain. 13 refs., 1 tab

  9. A FORTRAN program for a least-square fitting

    International Nuclear Information System (INIS)

    Yamazaki, Tetsuo

    1978-01-01

    A practical FORTRAN program for a least-squares fitting is presented. Although the method is quite usual, the program calculates not only the most satisfactory set of values of unknowns but also the plausible errors associated with them. As an example, a measured lateral absorbed-dose distribution in water for a narrow 25-MeV electron beam is fitted to a Gaussian distribution. (auth.)

  10. Multisplitting for linear, least squares and nonlinear problems

    Energy Technology Data Exchange (ETDEWEB)

    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.

  11. Multi-source least-squares reverse time migration

    KAUST Repository

    Dai, Wei

    2012-06-15

    Least-squares migration has been shown to improve image quality compared to the conventional migration method, but its computational cost is often too high to be practical. In this paper, we develop two numerical schemes to implement least-squares migration with the reverse time migration method and the blended source processing technique to increase computation efficiency. By iterative migration of supergathers, which consist in a sum of many phase-encoded shots, the image quality is enhanced and the crosstalk noise associated with the encoded shots is reduced. Numerical tests on 2D HESS VTI data show that the multisource least-squares reverse time migration (LSRTM) algorithm suppresses migration artefacts, balances the amplitudes, improves image resolution and reduces crosstalk noise associated with the blended shot gathers. For this example, the multisource LSRTM is about three times faster than the conventional RTM method. For the 3D example of the SEG/EAGE salt model, with a comparable computational cost, multisource LSRTM produces images with more accurate amplitudes, better spatial resolution and fewer migration artefacts compared to conventional RTM. The empirical results suggest that multisource LSRTM can produce more accurate reflectivity images than conventional RTM does with a similar or less computational cost. The caveat is that the LSRTM image is sensitive to large errors in the migration velocity model. © 2012 European Association of Geoscientists & Engineers.

  12. Multi-source least-squares reverse time migration

    KAUST Repository

    Dai, Wei; Fowler, Paul J.; Schuster, Gerard T.

    2012-01-01

    Least-squares migration has been shown to improve image quality compared to the conventional migration method, but its computational cost is often too high to be practical. In this paper, we develop two numerical schemes to implement least-squares migration with the reverse time migration method and the blended source processing technique to increase computation efficiency. By iterative migration of supergathers, which consist in a sum of many phase-encoded shots, the image quality is enhanced and the crosstalk noise associated with the encoded shots is reduced. Numerical tests on 2D HESS VTI data show that the multisource least-squares reverse time migration (LSRTM) algorithm suppresses migration artefacts, balances the amplitudes, improves image resolution and reduces crosstalk noise associated with the blended shot gathers. For this example, the multisource LSRTM is about three times faster than the conventional RTM method. For the 3D example of the SEG/EAGE salt model, with a comparable computational cost, multisource LSRTM produces images with more accurate amplitudes, better spatial resolution and fewer migration artefacts compared to conventional RTM. The empirical results suggest that multisource LSRTM can produce more accurate reflectivity images than conventional RTM does with a similar or less computational cost. The caveat is that the LSRTM image is sensitive to large errors in the migration velocity model. © 2012 European Association of Geoscientists & Engineers.

  13. Solving linear inequalities in a least squares sense

    Energy Technology Data Exchange (ETDEWEB)

    Bramley, R.; Winnicka, B. [Indiana Univ., Bloomington, IN (United States)

    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.

  14. Least Squares Inference on Integrated Volatility and the Relationship between Efficient Prices and Noise

    OpenAIRE

    Nolte, Ingmar; Voev, Valeri

    2009-01-01

    The expected value of sums of squared intraday returns (realized variance)gives rise to a least squares regression which adapts itself to the assumptions ofthe noise process and allows for a joint inference on integrated volatility (IV),noise moments and price-noise relations. In the iid noise case we derive theasymptotic variance of the regression parameter estimating the IV, show thatit is consistent and compare its asymptotic efficiency against alternative consistentIV measures. In case of...

  15. Nonnegative least-squares image deblurring: improved gradient projection approaches

    Science.gov (United States)

    Benvenuto, F.; Zanella, R.; Zanni, L.; Bertero, M.

    2010-02-01

    The least-squares approach to image deblurring leads to an ill-posed problem. The addition of the nonnegativity constraint, when appropriate, does not provide regularization, even if, as far as we know, a thorough investigation of the ill-posedness of the resulting constrained least-squares problem has still to be done. Iterative methods, converging to nonnegative least-squares solutions, have been proposed. Some of them have the 'semi-convergence' property, i.e. early stopping of the iteration provides 'regularized' solutions. In this paper we consider two of these methods: the projected Landweber (PL) method and the iterative image space reconstruction algorithm (ISRA). Even if they work well in many instances, they are not frequently used in practice because, in general, they require a large number of iterations before providing a sensible solution. Therefore, the main purpose of this paper is to refresh these methods by increasing their efficiency. Starting from the remark that PL and ISRA require only the computation of the gradient of the functional, we propose the application to these algorithms of special acceleration techniques that have been recently developed in the area of the gradient methods. In particular, we propose the application of efficient step-length selection rules and line-search strategies. Moreover, remarking that ISRA is a scaled gradient algorithm, we evaluate its behaviour in comparison with a recent scaled gradient projection (SGP) method for image deblurring. Numerical experiments demonstrate that the accelerated methods still exhibit the semi-convergence property, with a considerable gain both in the number of iterations and in the computational time; in particular, SGP appears definitely the most efficient one.

  16. A Two-Layer Least Squares Support Vector Machine Approach to Credit Risk Assessment

    Science.gov (United States)

    Liu, Jingli; Li, Jianping; Xu, Weixuan; Shi, Yong

    Least squares support vector machine (LS-SVM) is a revised version of support vector machine (SVM) and has been proved to be a useful tool for pattern recognition. LS-SVM had excellent generalization performance and low computational cost. In this paper, we propose a new method called two-layer least squares support vector machine which combines kernel principle component analysis (KPCA) and linear programming form of least square support vector machine. With this method sparseness and robustness is obtained while solving large dimensional and large scale database. A U.S. commercial credit card database is used to test the efficiency of our method and the result proved to be a satisfactory one.

  17. Positive Scattering Cross Sections using Constrained Least Squares

    International Nuclear Information System (INIS)

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

    1999-01-01

    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

  18. Single Directional SMO Algorithm for Least Squares Support Vector Machines

    Directory of Open Access Journals (Sweden)

    Xigao Shao

    2013-01-01

    Full Text Available Working set selection is a major step in decomposition methods for training least squares support vector machines (LS-SVMs. In this paper, a new technique for the selection of working set in sequential minimal optimization- (SMO- type decomposition methods is proposed. By the new method, we can select a single direction to achieve the convergence of the optimality condition. A simple asymptotic convergence proof for the new algorithm is given. Experimental comparisons demonstrate that the classification accuracy of the new method is not largely different from the existing methods, but the training speed is faster than existing ones.

  19. Optimization of sequential decisions by least squares Monte Carlo method

    DEFF Research Database (Denmark)

    Nishijima, Kazuyoshi; Anders, Annett

    change adaptation measures, and evacuation of people and assets in the face of an emerging natural hazard event. Focusing on the last example, an efficient solution scheme is proposed by Anders and Nishijima (2011). The proposed solution scheme takes basis in the least squares Monte Carlo method, which...... is proposed by Longstaff and Schwartz (2001) for pricing of American options. The present paper formulates the decision problem in a more general manner and explains how the solution scheme proposed by Anders and Nishijima (2011) is implemented for the optimization of the formulated decision problem...

  20. Updating QR factorization procedure for solution of linear least squares problem with equality constraints.

    Science.gov (United States)

    Zeb, Salman; Yousaf, Muhammad

    2017-01-01

    In this article, we present a QR updating procedure as a solution approach for linear least squares problem with equality constraints. We reduce the constrained problem to unconstrained linear least squares and partition it into a small subproblem. The QR factorization of the subproblem is calculated and then we apply updating techniques to its upper triangular factor R to obtain its solution. We carry out the error analysis of the proposed algorithm to show that it is backward stable. We also illustrate the implementation and accuracy of the proposed algorithm by providing some numerical experiments with particular emphasis on dense problems.

  1. A new finite element formulation for CFD:VIII. The Galerkin/least-squares method for advective-diffusive equations

    International Nuclear Information System (INIS)

    Hughes, T.J.R.; Hulbert, G.M.; Franca, L.P.

    1988-10-01

    Galerkin/least-squares finite element methods are presented for advective-diffusive equations. Galerkin/least-squares represents a conceptual simplification of SUPG, and is in fact applicable to a wide variety of other problem types. A convergence analysis and error estimates are presented. (author) [pt

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

    Science.gov (United States)

    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.

  3. Bounded Perturbation Regularization for Linear Least Squares Estimation

    KAUST Repository

    Ballal, Tarig

    2017-10-18

    This paper addresses the problem of selecting the regularization parameter for linear least-squares estimation. We propose a new technique called bounded perturbation regularization (BPR). In the proposed BPR method, a perturbation with a bounded norm is allowed into the linear transformation matrix to improve the singular-value structure. Following this, the problem is formulated as a min-max optimization problem. Next, the min-max problem is converted to an equivalent minimization problem to estimate the unknown vector quantity. The solution of the minimization problem is shown to converge to that of the ℓ2 -regularized least squares problem, with the unknown regularizer related to the norm bound of the introduced perturbation through a nonlinear constraint. A procedure is proposed that combines the constraint equation with the mean squared error (MSE) criterion to develop an approximately optimal regularization parameter selection algorithm. Both direct and indirect applications of the proposed method are considered. Comparisons with different Tikhonov regularization parameter selection methods, as well as with other relevant methods, are carried out. Numerical results demonstrate that the proposed method provides significant improvement over state-of-the-art methods.

  4. Decision-Directed Recursive Least Squares MIMO Channels Tracking

    Directory of Open Access Journals (Sweden)

    Karami Ebrahim

    2006-01-01

    Full Text Available A new approach for joint data estimation and channel tracking for multiple-input multiple-output (MIMO channels is proposed based on the decision-directed recursive least squares (DD-RLS algorithm. RLS algorithm is commonly used for equalization and its application in channel estimation is a novel idea. In this paper, after defining the weighted least squares cost function it is minimized and eventually the RLS MIMO channel estimation algorithm is derived. The proposed algorithm combined with the decision-directed algorithm (DDA is then extended for the blind mode operation. From the computational complexity point of view being versus the number of transmitter and receiver antennas, the proposed algorithm is very efficient. Through various simulations, the mean square error (MSE of the tracking of the proposed algorithm for different joint detection algorithms is compared with Kalman filtering approach which is one of the most well-known channel tracking algorithms. It is shown that the performance of the proposed algorithm is very close to Kalman estimator and that in the blind mode operation it presents a better performance with much lower complexity irrespective of the need to know the channel model.

  5. Plane-wave least-squares reverse-time migration

    KAUST Repository

    Dai, Wei

    2013-06-03

    A plane-wave least-squares reverse-time migration (LSRTM) is formulated with a new parameterization, where the migration image of each shot gather is updated separately and an ensemble of prestack images is produced along with common image gathers. The merits of plane-wave prestack LSRTM are the following: (1) plane-wave prestack LSRTM can sometimes offer stable convergence even when the migration velocity has bulk errors of up to 5%; (2) to significantly reduce computation cost, linear phase-shift encoding is applied to hundreds of shot gathers to produce dozens of plane waves. Unlike phase-shift encoding with random time shifts applied to each shot gather, plane-wave encoding can be effectively applied to data with a marine streamer geometry. (3) Plane-wave prestack LSRTM can provide higher-quality images than standard reverse-time migration. Numerical tests on the Marmousi2 model and a marine field data set are performed to illustrate the benefits of plane-wave LSRTM. Empirical results show that LSRTM in the plane-wave domain, compared to standard reversetime migration, produces images efficiently with fewer artifacts and better spatial resolution. Moreover, the prestack image ensemble accommodates more unknowns to makes it more robust than conventional least-squares migration in the presence of migration velocity errors. © 2013 Society of Exploration Geophysicists.

  6. Feature extraction through least squares fit to a simple model

    International Nuclear Information System (INIS)

    Demuth, H.B.

    1976-01-01

    The Oak Ridge National Laboratory (ORNL) presented the Los Alamos Scientific Laboratory (LASL) with 18 radiographs of fuel rod test bundles. The problem is to estimate the thickness of the gap between some cylindrical rods and a flat wall surface. The edges of the gaps are poorly defined due to finite source size, x-ray scatter, parallax, film grain noise, and other degrading effects. The radiographs were scanned and the scan-line data were averaged to reduce noise and to convert the problem to one dimension. A model of the ideal gap, convolved with an appropriate point-spread function, was fit to the averaged data with a least squares program; and the gap width was determined from the final fitted-model parameters. The least squares routine did converge and the gaps obtained are of reasonable size. The method is remarkably insensitive to noise. This report describes the problem, the techniques used to solve it, and the results and conclusions. Suggestions for future work are also given

  7. Making the most out of least-squares migration

    KAUST Repository

    Huang, Yunsong

    2014-09-01

    Standard migration images can suffer from (1) migration artifacts caused by an undersampled acquisition geometry, (2) poor resolution resulting from a limited recording aperture, (3) ringing artifacts caused by ripples in the source wavelet, and (4) weak amplitudes resulting from geometric spreading, attenuation, and defocusing. These problems can be remedied in part by least-squares migration (LSM), also known as linearized seismic inversion or migration deconvolution (MD), which aims to linearly invert seismic data for the reflectivity distribution. Given a sufficiently accurate migration velocity model, LSM can mitigate many of the above problems and can produce more resolved migration images, sometimes with more than twice the spatial resolution of standard migration. However, LSM faces two challenges: The computational cost can be an order of magnitude higher than that of standard migration, and the resulting image quality can fail to improve for migration velocity errors of about 5% or more. It is possible to obtain the most from least-squares migration by reducing the cost and velocity sensitivity of LSM.

  8. Making the most out of the least (squares migration)

    KAUST Repository

    Dutta, Gaurav

    2014-08-05

    Standard migration images can suffer from migration artifacts due to 1) poor source-receiver sampling, 2) weak amplitudes caused by geometric spreading, 3) attenuation, 4) defocusing, 5) poor resolution due to limited source-receiver aperture, and 6) ringiness caused by a ringy source wavelet. To partly remedy these problems, least-squares migration (LSM), also known as linearized seismic inversion or migration deconvolution (MD), proposes to linearly invert seismic data for the reflectivity distribution. If the migration velocity model is sufficiently accurate, then LSM can mitigate many of the above problems and lead to a more resolved migration image, sometimes with twice the spatial resolution. However, there are two problems with LSM: the cost can be an order of magnitude more than standard migration and the quality of the LSM image is no better than the standard image for velocity errors of 5% or more. We now show how to get the most from least-squares migration by reducing the cost and velocity sensitivity of LSM.

  9. Efficient Model Selection for Sparse Least-Square SVMs

    Directory of Open Access Journals (Sweden)

    Xiao-Lei Xia

    2013-01-01

    Full Text Available The Forward Least-Squares Approximation (FLSA SVM is a newly-emerged Least-Square SVM (LS-SVM whose solution is extremely sparse. The algorithm uses the number of support vectors as the regularization parameter and ensures the linear independency of the support vectors which span the solution. This paper proposed a variant of the FLSA-SVM, namely, Reduced FLSA-SVM which is of reduced computational complexity and memory requirements. The strategy of “contexts inheritance” is introduced to improve the efficiency of tuning the regularization parameter for both the FLSA-SVM and the RFLSA-SVM algorithms. Experimental results on benchmark datasets showed that, compared to the SVM and a number of its variants, the RFLSA-SVM solutions contain a reduced number of support vectors, while maintaining competitive generalization abilities. With respect to the time cost for tuning of the regularize parameter, the RFLSA-SVM algorithm was empirically demonstrated fastest compared to FLSA-SVM, the LS-SVM, and the SVM algorithms.

  10. Pemodelan Tingkat Penghunian Kamar Hotel di Kendari dengan Transformasi Wavelet Kontinu dan Partial Least Squares

    Directory of Open Access Journals (Sweden)

    Margaretha Ohyver

    2014-12-01

    Full Text Available Multicollinearity and outliers are the common problems when estimating regression model.   Multicollinearitiy occurs when there are high correlations among predictor variables, leading to difficulties in separating the effects of each independent variable on the response variable. While, if outliers are present in the data to be analyzed, then the assumption of normality in the regression will be violated and the results of the analysis may be incorrect or misleading. Both of these cases occurred in the data on room occupancy rate of hotels in Kendari. The purpose of this study is to find a model for the data that is free of multicollinearity and outliers and to determine the factors that affect the level of room occupancy hotels in Kendari. The method used is Continuous Wavelet Transformation and Partial Least Squares. The result of this research is a regression model that is free of multicollinearity and a  pattern of data that resolved the present of outliers.

  11. 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.

    Science.gov (United States)

    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. © The Author(s) 2016.

  12. Regularization Techniques for Linear Least-Squares Problems

    KAUST Repository

    Suliman, Mohamed

    2016-04-01

    Linear estimation is a fundamental branch of signal processing that deals with estimating the values of parameters from a corrupted measured data. Throughout the years, several optimization criteria have been used to achieve this task. The most astonishing attempt among theses is the linear least-squares. Although this criterion enjoyed a wide popularity in many areas due to its attractive properties, it appeared to suffer from some shortcomings. Alternative optimization criteria, as a result, have been proposed. These new criteria allowed, in one way or another, the incorporation of further prior information to the desired problem. Among theses alternative criteria is the regularized least-squares (RLS). In this thesis, we propose two new algorithms to find the regularization parameter for linear least-squares problems. In the constrained perturbation regularization algorithm (COPRA) for random matrices and COPRA for linear discrete ill-posed problems, an artificial perturbation matrix with a bounded norm is forced into the model matrix. This perturbation is introduced to enhance the singular value structure of the matrix. As a result, the new modified model is expected to provide a better stabilize substantial solution when used to estimate the original signal through minimizing the worst-case residual error function. Unlike many other regularization algorithms that go in search of minimizing the estimated data error, the two new proposed algorithms are developed mainly to select the artifcial perturbation bound and the regularization parameter in a way that approximately minimizes the mean-squared error (MSE) between the original signal and its estimate under various conditions. The first proposed COPRA method is developed mainly to estimate the regularization parameter when the measurement matrix is complex Gaussian, with centered unit variance (standard), and independent and identically distributed (i.i.d.) entries. Furthermore, the second proposed COPRA

  13. Least-squares reverse time migration of multiples

    KAUST Repository

    Zhang, Dongliang

    2013-12-06

    The theory of least-squares reverse time migration of multiples (RTMM) is presented. In this method, least squares migration (LSM) is used to image free-surface multiples where the recorded traces are used as the time histories of the virtual sources at the hydrophones and the surface-related multiples are the observed data. For a single source, the entire free-surface becomes an extended virtual source where the downgoing free-surface multiples more fully illuminate the subsurface compared to the primaries. Since each recorded trace is treated as the time history of a virtual source, knowledge of the source wavelet is not required and the ringy time series for each source is automatically deconvolved. If the multiples can be perfectly separated from the primaries, numerical tests on synthetic data for the Sigsbee2B and Marmousi2 models show that least-squares reverse time migration of multiples (LSRTMM) can significantly improve the image quality compared to RTMM or standard reverse time migration (RTM) of primaries. However, if there is imperfect separation and the multiples are strongly interfering with the primaries then LSRTMM images show no significant advantage over the primary migration images. In some cases, they can be of worse quality. Applying LSRTMM to Gulf of Mexico data shows higher signal-to-noise imaging of the salt bottom and top compared to standard RTM images. This is likely attributed to the fact that the target body is just below the sea bed so that the deep water multiples do not have strong interference with the primaries. Migrating a sparsely sampled version of the Marmousi2 ocean bottom seismic data shows that LSM of primaries and LSRTMM provides significantly better imaging than standard RTM. A potential liability of LSRTMM is that multiples require several round trips between the reflector and the free surface, so that high frequencies in the multiples suffer greater attenuation compared to the primary reflections. This can lead to lower

  14. PERBANDINGAN ANALISIS LEAST ABSOLUTE SHRINKAGE AND SELECTION OPERATOR DAN PARTIAL LEAST SQUARES (Studi Kasus: Data Microarray

    Directory of Open Access Journals (Sweden)

    KADEK DWI FARMANI

    2012-09-01

    Full Text Available Linear regression analysis is one of the parametric statistical methods which utilize the relationship between two or more quantitative variables. In linear regression analysis, there are several assumptions that must be met that is normal distribution of errors, there is no correlation between the error and error variance is constant and homogent. There are some constraints that caused the assumption can not be met, for example, the correlation between independent variables (multicollinearity, constraints on the number of data and independent variables are obtained. When the number of samples obtained less than the number of independent variables, then the data is called the microarray data. Least Absolute shrinkage and Selection Operator (LASSO and Partial Least Squares (PLS is a statistical method that can be used to overcome the microarray, overfitting, and multicollinearity. From the above description, it is necessary to study with the intention of comparing LASSO and PLS method. This study uses coronary heart and stroke patients data which is a microarray data and contain multicollinearity. With these two characteristics of the data that most have a weak correlation between independent variables, LASSO method produces a better model than PLS seen from the large RMSEP.

  15. Risk and Management Control: A Partial Least Square Modelling Approach

    DEFF Research Database (Denmark)

    Nielsen, Steen; Pontoppidan, Iens Christian

    Risk and economic theory goes many year back (e.g. to Keynes & Knight 1921) and risk/uncertainty belong to one of the explanations for the existence of the firm (Coarse, 1937). The present financial crisis going on in the past years have re-accentuated risk and the need of coherence...... and interrelations between risk and areas within management accounting. The idea is that management accounting should be able to conduct a valid feed forward but also predictions for decision making including risk. This study reports the test of a theoretical model using partial least squares (PLS) on survey data...... and a external attitude dimension. The results have important implications for both management control research and for the management control systems design for the way accountants consider the element of risk in their different tasks, both operational and strategic. Specifically, it seems that different risk...

  16. Consistent Partial Least Squares Path Modeling via Regularization.

    Science.gov (United States)

    Jung, Sunho; Park, JaeHong

    2018-01-01

    Partial least squares (PLS) path modeling is a component-based structural equation modeling that has been adopted in social and psychological research due to its data-analytic capability and flexibility. A recent methodological advance is consistent PLS (PLSc), designed to produce consistent estimates of path coefficients in structural models involving common factors. In practice, however, PLSc may frequently encounter multicollinearity in part because it takes a strategy of estimating path coefficients based on consistent correlations among independent latent variables. PLSc has yet no remedy for this multicollinearity problem, which can cause loss of statistical power and accuracy in parameter estimation. Thus, a ridge type of regularization is incorporated into PLSc, creating a new technique called regularized PLSc. A comprehensive simulation study is conducted to evaluate the performance of regularized PLSc as compared to its non-regularized counterpart in terms of power and accuracy. The results show that our regularized PLSc is recommended for use when serious multicollinearity is present.

  17. A Galerkin least squares approach to viscoelastic flow.

    Energy Technology Data Exchange (ETDEWEB)

    Rao, Rekha R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Schunk, Peter Randall [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    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.

  18. An information geometric approach to least squares minimization

    Science.gov (United States)

    Transtrum, Mark; Machta, Benjamin; Sethna, James

    2009-03-01

    Parameter estimation by nonlinear least squares minimization is a ubiquitous problem that has an elegant geometric interpretation: all possible parameter values induce a manifold embedded within the space of data. The minimization problem is then to find the point on the manifold closest to the origin. The standard algorithm for minimizing sums of squares, the Levenberg-Marquardt algorithm, also has geometric meaning. When the standard algorithm fails to efficiently find accurate fits to the data, geometric considerations suggest improvements. Problems involving large numbers of parameters, such as often arise in biological contexts, are notoriously difficult. We suggest an algorithm based on geodesic motion that may offer improvements over the standard algorithm for a certain class of problems.

  19. semPLS: Structural Equation Modeling Using Partial Least Squares

    Directory of Open Access Journals (Sweden)

    Armin Monecke

    2012-05-01

    Full Text Available Structural equation models (SEM are very popular in many disciplines. The partial least squares (PLS approach to SEM offers an alternative to covariance-based SEM, which is especially suited for situations when data is not normally distributed. PLS path modelling is referred to as soft-modeling-technique with minimum demands regarding mea- surement scales, sample sizes and residual distributions. The semPLS package provides the capability to estimate PLS path models within the R programming environment. Different setups for the estimation of factor scores can be used. Furthermore it contains modular methods for computation of bootstrap confidence intervals, model parameters and several quality indices. Various plot functions help to evaluate the model. The well known mobile phone dataset from marketing research is used to demonstrate the features of the package.

  20. Least-squares reverse time migration with radon preconditioning

    KAUST Repository

    Dutta, Gaurav

    2016-09-06

    We present a least-squares reverse time migration (LSRTM) method using Radon preconditioning to regularize noisy or severely undersampled data. A high resolution local radon transform is used as a change of basis for the reflectivity and sparseness constraints are applied to the inverted reflectivity in the transform domain. This reflects the prior that for each location of the subsurface the number of geological dips is limited. The forward and the adjoint mapping of the reflectivity to the local Radon domain and back are done through 3D Fourier-based discrete Radon transform operators. The sparseness is enforced by applying weights to the Radon domain components which either vary with the amplitudes of the local dips or are thresholded at given quantiles. Numerical tests on synthetic and field data validate the effectiveness of the proposed approach in producing images with improved SNR and reduced aliasing artifacts when compared with standard RTM or LSRTM.

  1. Cognitive assessment in mathematics with the least squares distance method.

    Science.gov (United States)

    Ma, Lin; Çetin, Emre; Green, Kathy E

    2012-01-01

    This study investigated the validation of comprehensive cognitive attributes of an eighth-grade mathematics test using the least squares distance method and compared performance on attributes by gender and region. A sample of 5,000 students was randomly selected from the data of the 2005 Turkish national mathematics assessment of eighth-grade students. Twenty-five math items were assessed for presence or absence of 20 cognitive attributes (content, cognitive processes, and skill). Four attributes were found to be misspecified or nonpredictive. However, results demonstrated the validity of cognitive attributes in terms of the revised set of 17 attributes. The girls had similar performance on the attributes as the boys. The students from the two eastern regions significantly underperformed on the most attributes.

  2. Improved linear least squares estimation using bounded data uncertainty

    KAUST Repository

    Ballal, Tarig

    2015-04-01

    This paper addresses the problemof linear least squares (LS) estimation of a vector x from linearly related observations. In spite of being unbiased, the original LS estimator suffers from high mean squared error, especially at low signal-to-noise ratios. The mean squared error (MSE) of the LS estimator can be improved by introducing some form of regularization based on certain constraints. We propose an improved LS (ILS) estimator that approximately minimizes the MSE, without imposing any constraints. To achieve this, we allow for perturbation in the measurement matrix. Then we utilize a bounded data uncertainty (BDU) framework to derive a simple iterative procedure to estimate the regularization parameter. Numerical results demonstrate that the proposed BDU-ILS estimator is superior to the original LS estimator, and it converges to the best linear estimator, the linear-minimum-mean-squared error estimator (LMMSE), when the elements of x are statistically white.

  3. Regularized plane-wave least-squares Kirchhoff migration

    KAUST Repository

    Wang, Xin

    2013-09-22

    A Kirchhoff least-squares migration (LSM) is developed in the prestack plane-wave domain to increase the quality of migration images. A regularization term is included that accounts for mispositioning of reflectors due to errors in the velocity model. Both synthetic and field results show that: 1) LSM with a reflectivity model common for all the plane-wave gathers provides the best image when the migration velocity model is accurate, but it is more sensitive to the velocity errors, 2) the regularized plane-wave LSM is more robust in the presence of velocity errors, and 3) LSM achieves both computational and IO saving by plane-wave encoding compared to shot-domain LSM for the models tested.

  4. Robust Homography Estimation Based on Nonlinear Least Squares Optimization

    Directory of Open Access Journals (Sweden)

    Wei Mou

    2014-01-01

    Full Text Available The homography between image pairs is normally estimated by minimizing a suitable cost function given 2D keypoint correspondences. The correspondences are typically established using descriptor distance of keypoints. However, the correspondences are often incorrect due to ambiguous descriptors which can introduce errors into following homography computing step. There have been numerous attempts to filter out these erroneous correspondences, but it is unlikely to always achieve perfect matching. To deal with this problem, we propose a nonlinear least squares optimization approach to compute homography such that false matches have no or little effect on computed homography. Unlike normal homography computation algorithms, our method formulates not only the keypoints’ geometric relationship but also their descriptor similarity into cost function. Moreover, the cost function is parametrized in such a way that incorrect correspondences can be simultaneously identified while the homography is computed. Experiments show that the proposed approach can perform well even with the presence of a large number of outliers.

  5. Improved linear least squares estimation using bounded data uncertainty

    KAUST Repository

    Ballal, Tarig; Al-Naffouri, Tareq Y.

    2015-01-01

    This paper addresses the problemof linear least squares (LS) estimation of a vector x from linearly related observations. In spite of being unbiased, the original LS estimator suffers from high mean squared error, especially at low signal-to-noise ratios. The mean squared error (MSE) of the LS estimator can be improved by introducing some form of regularization based on certain constraints. We propose an improved LS (ILS) estimator that approximately minimizes the MSE, without imposing any constraints. To achieve this, we allow for perturbation in the measurement matrix. Then we utilize a bounded data uncertainty (BDU) framework to derive a simple iterative procedure to estimate the regularization parameter. Numerical results demonstrate that the proposed BDU-ILS estimator is superior to the original LS estimator, and it converges to the best linear estimator, the linear-minimum-mean-squared error estimator (LMMSE), when the elements of x are statistically white.

  6. Regression Analysis

    CERN Document Server

    Freund, Rudolf J; Sa, Ping

    2006-01-01

    The book provides complete coverage of the classical methods of statistical analysis. It is designed to give students an understanding of the purpose of statistical analyses, to allow the student to determine, at least to some degree, the correct type of statistical analyses to be performed in a given situation, and have some appreciation of what constitutes good experimental design

  7. Prediction of toxicity of nitrobenzenes using ab initio and least squares support vector machines

    International Nuclear Information System (INIS)

    Niazi, Ali; Jameh-Bozorghi, Saeed; Nori-Shargh, Davood

    2008-01-01

    A quantitative structure-property relationship (QSPR) study is suggested for the prediction of toxicity (IGC 50 ) of nitrobenzenes. Ab initio theory was used to calculate some quantum chemical descriptors including electrostatic potentials and local charges at each atom, HOMO and LUMO energies, etc. Modeling of the IGC 50 of nitrobenzenes as a function of molecular structures was established by means of the least squares support vector machines (LS-SVM). This model was applied for the prediction of the toxicity (IGC 50 ) of nitrobenzenes, which were not in the modeling procedure. The resulted model showed high prediction ability with root mean square error of prediction of 0.0049 for LS-SVM. Results have shown that the introduction of LS-SVM for quantum chemical descriptors drastically enhances the ability of prediction in QSAR studies superior to multiple linear regression and partial least squares

  8. Discrete least squares polynomial approximation with random evaluations − application to parametric and stochastic elliptic PDEs

    KAUST Repository

    Chkifa, Abdellah

    2015-04-08

    Motivated by the numerical treatment of parametric and stochastic PDEs, we analyze the least-squares method for polynomial approximation of multivariate functions based on random sampling according to a given probability measure. Recent work has shown that in the univariate case, the least-squares method is quasi-optimal in expectation in [A. Cohen, M A. Davenport and D. Leviatan. Found. Comput. Math. 13 (2013) 819–834] and in probability in [G. Migliorati, F. Nobile, E. von Schwerin, R. Tempone, Found. Comput. Math. 14 (2014) 419–456], under suitable conditions that relate the number of samples with respect to the dimension of the polynomial space. Here “quasi-optimal” means that the accuracy of the least-squares approximation is comparable with that of the best approximation in the given polynomial space. In this paper, we discuss the quasi-optimality of the polynomial least-squares method in arbitrary dimension. Our analysis applies to any arbitrary multivariate polynomial space (including tensor product, total degree or hyperbolic crosses), under the minimal requirement that its associated index set is downward closed. The optimality criterion only involves the relation between the number of samples and the dimension of the polynomial space, independently of the anisotropic shape and of the number of variables. We extend our results to the approximation of Hilbert space-valued functions in order to apply them to the approximation of parametric and stochastic elliptic PDEs. As a particular case, we discuss “inclusion type” elliptic PDE models, and derive an exponential convergence estimate for the least-squares method. Numerical results confirm our estimate, yet pointing out a gap between the condition necessary to achieve optimality in the theory, and the condition that in practice yields the optimal convergence rate.

  9. Determinação simultânea dos teores de cinza e proteína em farinha de trigo empregando NIRR-PLS e DRIFT-PLS Simultaneous determination of ash content and protein in wheat flour using infrared reflection techniques and partial least-squares regression (PLS

    Directory of Open Access Journals (Sweden)

    Marco Flôres Ferrão

    2004-09-01

    Full Text Available As técnicas de espectroscopia por reflexão no infravermelho próximo (NIRRS e por reflexão difusa no infravermelho médio com transformada de Fourier (DRIFTS foram empregadas com o método de regressão multivariado por mínimos quadrados parciais (PLS para a determinação simultânea dos teores de proteína e cinza em amostras de farinha de trigo da variedade Triticum aestivum L. Foram coletados espectros no infravermelho em duplicata de 100 amostras, empregando-se acessórios de reflexão difusa. Os teores de proteína (8,85-13,23% e cinza (0,330-1,287%, empregados como referência, foram determinados pelo método Kjeldhal e método gravimétrico, respectivamente. Os dados espectrais foram utilizados no formato log(1/R, bem como suas derivadas de primeira e segunda ordem, sendo pré-processados usando-se os dados centrados na média (MC ou escalados pela variância (VS ou ambos. Cinqüenta e cinco amostras foram usadas para calibração e 45 para validação dos modelos, adotando-se como critério de construção os valores mínimos do erro padrão de calibração (SEC e do erro padrão de validação (SEV. Estes valores foram inferiores a 0,33% para proteína e a 0,07% para cinza. Os métodos desenvolvidos apresentam como vantagens a não agressão ao ambiente, bem como permitem uma determinação direta, simultânea, rápida e não destrutiva dos teores de proteína e cinza em amostras de farinha de trigo.Partial Least Square (PLS multivariate calibration associated to Near Infrared Reflection Spectroscopy (NIRRS or Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS were used to establish methods for simultaneous determination of protein and ash content on commercial wheat flour samples of Triticum aestivum L. Duplicate spectra of 100 samples with protein content between 8.85-13.23% (Kjeldahl method and ash content between 0.330-1.287% (gravimetric method were employed to build calibration methods. The spectra were used

  10. Elastic Model Transitions Using Quadratic Inequality Constrained Least Squares

    Science.gov (United States)

    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

  11. Consistent Partial Least Squares Path Modeling via Regularization

    Directory of Open Access Journals (Sweden)

    Sunho Jung

    2018-02-01

    Full Text Available Partial least squares (PLS path modeling is a component-based structural equation modeling that has been adopted in social and psychological research due to its data-analytic capability and flexibility. A recent methodological advance is consistent PLS (PLSc, designed to produce consistent estimates of path coefficients in structural models involving common factors. In practice, however, PLSc may frequently encounter multicollinearity in part because it takes a strategy of estimating path coefficients based on consistent correlations among independent latent variables. PLSc has yet no remedy for this multicollinearity problem, which can cause loss of statistical power and accuracy in parameter estimation. Thus, a ridge type of regularization is incorporated into PLSc, creating a new technique called regularized PLSc. A comprehensive simulation study is conducted to evaluate the performance of regularized PLSc as compared to its non-regularized counterpart in terms of power and accuracy. The results show that our regularized PLSc is recommended for use when serious multicollinearity is present.

  12. Application of the Least Squares Method in Axisymmetric Biharmonic Problems

    Directory of Open Access Journals (Sweden)

    Vasyl Chekurin

    2016-01-01

    Full Text Available An approach for solving of the axisymmetric biharmonic boundary value problems for semi-infinite cylindrical domain was developed in the paper. On the lateral surface of the domain homogeneous Neumann boundary conditions are prescribed. On the remaining part of the domain’s boundary four different biharmonic boundary pieces of data are considered. To solve the formulated biharmonic problems the method of least squares on the boundary combined with the method of homogeneous solutions was used. That enabled reducing the problems to infinite systems of linear algebraic equations which can be solved with the use of reduction method. Convergence of the solution obtained with developed approach was studied numerically on some characteristic examples. The developed approach can be used particularly to solve axisymmetric elasticity problems for cylindrical bodies, the heights of which are equal to or exceed their diameters, when on their lateral surface normal and tangential tractions are prescribed and on the cylinder’s end faces various types of boundary conditions in stresses in displacements or mixed ones are given.

  13. Weighted least-squares criteria for electrical impedance tomography

    International Nuclear Information System (INIS)

    Kallman, J.S.; Berryman, J.G.

    1992-01-01

    Methods are developed for design of electrical impedance tomographic reconstruction algorithms with specified properties. Assuming a starting model with constant conductivity or some other specified background distribution, an algorithm with the following properties is found: (1) the optimum constant for the starting model is determined automatically; (2) the weighted least-squares error between the predicted and measured power dissipation data is as small as possible; (3) the variance of the reconstructed conductivity from the starting model is minimized; (4) potential distributions with the largest volume integral of gradient squared have the least influence on the reconstructed conductivity, and therefore distributions most likely to be corrupted by contact impedance effects are deemphasized; (5) cells that dissipate the most power during the current injection tests tend to deviate least from the background value. The resulting algorithm maps the reconstruction problem into a vector space where the contribution to the inversion from the background conductivity remains invariant, while the optimum contributions in orthogonal directions are found. For a starting model with nonconstant conductivity, the reconstruction algorithm has analogous properties

  14. Classification of Hyperspectral Images Using Kernel Fully Constrained Least Squares

    Directory of Open Access Journals (Sweden)

    Jianjun Liu

    2017-11-01

    Full Text Available As a widely used classifier, sparse representation classification (SRC has shown its good performance for hyperspectral image classification. Recent works have highlighted that it is the collaborative representation mechanism under SRC that makes SRC a highly effective technique for classification purposes. If the dimensionality and the discrimination capacity of a test pixel is high, other norms (e.g., ℓ 2 -norm can be used to regularize the coding coefficients, except for the sparsity ℓ 1 -norm. In this paper, we show that in the kernel space the nonnegative constraint can also play the same role, and thus suggest the investigation of kernel fully constrained least squares (KFCLS for hyperspectral image classification. Furthermore, in order to improve the classification performance of KFCLS by incorporating spatial-spectral information, we investigate two kinds of spatial-spectral methods using two regularization strategies: (1 the coefficient-level regularization strategy, and (2 the class-level regularization strategy. Experimental results conducted on four real hyperspectral images demonstrate the effectiveness of the proposed KFCLS, and show which way to incorporate spatial-spectral information efficiently in the regularization framework.

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

    Science.gov (United States)

    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.

  16. Robust regularized least-squares beamforming approach to signal estimation

    KAUST Repository

    Suliman, Mohamed Abdalla Elhag

    2017-05-12

    In this paper, we address the problem of robust adaptive beamforming of signals received by a linear array. The challenge associated with the beamforming problem is twofold. Firstly, the process requires the inversion of the usually ill-conditioned covariance matrix of the received signals. Secondly, the steering vector pertaining to the direction of arrival of the signal of interest is not known precisely. To tackle these two challenges, the standard capon beamformer is manipulated to a form where the beamformer output is obtained as a scaled version of the inner product of two vectors. The two vectors are linearly related to the steering vector and the received signal snapshot, respectively. The linear operator, in both cases, is the square root of the covariance matrix. A regularized least-squares (RLS) approach is proposed to estimate these two vectors and to provide robustness without exploiting prior information. Simulation results show that the RLS beamformer using the proposed regularization algorithm outperforms state-of-the-art beamforming algorithms, as well as another RLS beamformers using a standard regularization approaches.

  17. 3D plane-wave least-squares Kirchhoff migration

    KAUST Repository

    Wang, Xin

    2014-08-05

    A three dimensional least-squares Kirchhoff migration (LSM) is developed in the prestack plane-wave domain to increase the quality of migration images and the computational efficiency. Due to the limitation of current 3D marine acquisition geometries, a cylindrical-wave encoding is adopted for the narrow azimuth streamer data. To account for the mispositioning of reflectors due to errors in the velocity model, a regularized LSM is devised so that each plane-wave or cylindrical-wave gather gives rise to an individual migration image, and a regularization term is included to encourage the similarities between the migration images of similar encoding schemes. Both synthetic and field results show that: 1) plane-wave or cylindrical-wave encoding LSM can achieve both computational and IO saving, compared to shot-domain LSM, however, plane-wave LSM is still about 5 times more expensive than plane-wave migration; 2) the regularized LSM is more robust compared to LSM with one reflectivity model common for all the plane-wave or cylindrical-wave gathers.

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

    Science.gov (United States)

    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

  19. Estimation of active pharmaceutical ingredients content using locally weighted partial least squares and statistical wavelength selection.

    Science.gov (United States)

    Kim, Sanghong; Kano, Manabu; Nakagawa, Hiroshi; Hasebe, Shinji

    2011-12-15

    Development of quality estimation models using near infrared spectroscopy (NIRS) and multivariate analysis has been accelerated as a process analytical technology (PAT) tool in the pharmaceutical industry. Although linear regression methods such as partial least squares (PLS) are widely used, they cannot always achieve high estimation accuracy because physical and chemical properties of a measuring object have a complex effect on NIR spectra. In this research, locally weighted PLS (LW-PLS) which utilizes a newly defined similarity between samples is proposed to estimate active pharmaceutical ingredient (API) content in granules for tableting. In addition, a statistical wavelength selection method which quantifies the effect of API content and other factors on NIR spectra is proposed. LW-PLS and the proposed wavelength selection method were applied to real process data provided by Daiichi Sankyo Co., Ltd., and the estimation accuracy was improved by 38.6% in root mean square error of prediction (RMSEP) compared to the conventional PLS using wavelengths selected on the basis of variable importance on the projection (VIP). The results clearly show that the proposed calibration modeling technique is useful for API content estimation and is superior to the conventional one. Copyright © 2011 Elsevier B.V. All rights reserved.

  20. Finding A Minimally Informative Dirichlet Prior Using Least Squares

    International Nuclear Information System (INIS)

    Kelly, Dana

    2011-01-01

    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 λ, 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.

  1. Finding a minimally informative Dirichlet prior distribution using least squares

    International Nuclear Information System (INIS)

    Kelly, Dana; Atwood, Corwin

    2011-01-01

    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 λ, 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.

  2. Finding a Minimally Informative Dirichlet Prior Distribution Using Least Squares

    International Nuclear Information System (INIS)

    Kelly, Dana; Atwood, Corwin

    2011-01-01

    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 straight-forward 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, 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 closed form, and so an approximate beta distribution is used 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 aleatory model for common-cause failure, must be estimated from data that is 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.

  3. Nonlinear Least Square Based on Control Direction by Dual Method and Its Application

    Directory of Open Access Journals (Sweden)

    Zhengqing Fu

    2016-01-01

    Full Text Available A direction controlled nonlinear least square (NLS estimation algorithm using the primal-dual method is proposed. The least square model is transformed into the primal-dual model; then direction of iteration can be controlled by duality. The iterative algorithm is designed. The Hilbert morbid matrix is processed by the new model and the least square estimate and ridge estimate. The main research method is to combine qualitative analysis and quantitative analysis. The deviation between estimated values and the true value and the estimated residuals fluctuation of different methods are used for qualitative analysis. The root mean square error (RMSE is used for quantitative analysis. The results of experiment show that the model has the smallest residual error and the minimum root mean square error. The new estimate model has effectiveness and high precision. The genuine data of Jining area in unwrapping experiments are used and the comparison with other classical unwrapping algorithms is made, so better results in precision aspects can be achieved through the proposed algorithm.

  4. A complex linear least-squares method to derive relative and absolute orientations of seismic sensors

    OpenAIRE

    F. Grigoli; Simone Cesca; Torsten Dahm; L. Krieger

    2012-01-01

    Determining the relative orientation of the horizontal components of seismic sensors is a common problem that limits data analysis and interpretation for several acquisition setups, including linear arrays of geophones deployed in borehole installations or ocean bottom seismometers deployed at the seafloor. To solve this problem we propose a new inversion method based on a complex linear algebra approach. Relative orientation angles are retrieved by minimizing, in a least-squares sense, the l...

  5. Regression Analysis: Instructional Resource for Cost/Managerial Accounting

    Science.gov (United States)

    Stout, David E.

    2015-01-01

    This paper describes a classroom-tested instructional resource, grounded in principles of active learning and a constructivism, that embraces two primary objectives: "demystify" for accounting students technical material from statistics regarding ordinary least-squares (OLS) regression analysis--material that students may find obscure or…

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

    International Nuclear Information System (INIS)

    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

  7. Linear least squares compartmental-model-independent parameter identification in PET

    International Nuclear Information System (INIS)

    Thie, J.A.; Smith, G.T.; Hubner, K.F.

    1997-01-01

    A simplified approach involving linear-regression straight-line parameter fitting of dynamic scan data is developed for both specific and nonspecific models. Where compartmental-model topologies apply, the measured activity may be expressed in terms of: its integrals, plasma activity and plasma integrals -- all in a linear expression with macroparameters as coefficients. Multiple linear regression, as in spreadsheet software, determines parameters for best data fits. Positron emission tomography (PET)-acquired gray-matter images in a dynamic scan are analyzed: both by this method and by traditional iterative nonlinear least squares. Both patient and simulated data were used. Regression and traditional methods are in expected agreement. Monte-Carlo simulations evaluate parameter standard deviations, due to data noise, and much smaller noise-induced biases. Unique straight-line graphical displays permit visualizing data influences on various macroparameters as changes in slopes. Advantages of regression fitting are: simplicity, speed, ease of implementation in spreadsheet software, avoiding risks of convergence failures or false solutions in iterative least squares, and providing various visualizations of the uptake process by straight line graphical displays. Multiparameter model-independent analyses on lesser understood systems is also made possible

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  9. Generalized least squares and empirical Bayes estimation in regional partial duration series index-flood modeling

    DEFF Research Database (Denmark)

    Madsen, Henrik; Rosbjerg, Dan

    1997-01-01

    parameters is inferred from regional data using generalized least squares (GLS) regression. Two different Bayesian T-year event estimators are introduced: a linear estimator that requires only some moments of the prior distributions to be specified and a parametric estimator that is based on specified......A regional estimation procedure that combines the index-flood concept with an empirical Bayes method for inferring regional information is introduced. The model is based on the partial duration series approach with generalized Pareto (GP) distributed exceedances. The prior information of the model...

  10. SECOND ORDER LEAST SQUARE ESTIMATION ON ARCH(1 MODEL WITH BOX-COX TRANSFORMED DEPENDENT VARIABLE

    Directory of Open Access Journals (Sweden)

    Herni Utami

    2014-03-01

    Full Text Available Box-Cox transformation is often used to reduce heterogeneity and to achieve a symmetric distribution of response variable. In this paper, we estimate the parameters of Box-Cox transformed ARCH(1 model using second-order leastsquare method and then we study the consistency and asymptotic normality for second-order least square (SLS estimators. The SLS estimation was introduced byWang (2003, 2004 to estimate the parameters of nonlinear regression models with independent and identically distributed errors

  11. Partial Least Square with Savitzky Golay Derivative in Predicting Blood Hemoglobin Using Near Infrared Spectrum

    Directory of Open Access Journals (Sweden)

    Mohd Idrus Mohd Nazrul Effendy

    2018-01-01

    Full Text Available Near infrared spectroscopy (NIRS is a reliable technique that widely used in medical fields. Partial least square was developed to predict blood hemoglobin concentration using NIRS. The aims of this paper are (i to develop predictive model for near infrared spectroscopic analysis in blood hemoglobin prediction, (ii to establish relationship between blood hemoglobin and near infrared spectrum using a predictive model, (iii to evaluate the predictive accuracy of a predictive model based on root mean squared error (RMSE and coefficient of determination rp2. Partial least square with first order Savitzky Golay (SG derivative preprocessing (PLS-SGd1 showed the higher performance of predictions with RMSE = 0.7965 and rp2= 0.9206 in K-fold cross validation. Optimum number of latent variable (LV and frame length (f were 32 and 27 nm, respectively. These findings suggest that the relationship between blood hemoglobin and near infrared spectrum is strong, and the partial least square with first order SG derivative is able to predict the blood hemoglobin using near infrared spectral data.

  12. Precision PEP-II optics measurement with an SVD-enhanced Least-Square fitting

    Science.gov (United States)

    Yan, Y. T.; Cai, Y.

    2006-03-01

    A singular value decomposition (SVD)-enhanced Least-Square fitting technique is discussed. By automatic identifying, ordering, and selecting dominant SVD modes of the derivative matrix that responds to the variations of the variables, the converging process of the Least-Square fitting is significantly enhanced. Thus the fitting speed can be fast enough for a fairly large system. This technique has been successfully applied to precision PEP-II optics measurement in which we determine all quadrupole strengths (both normal and skew components) and sextupole feed-downs as well as all BPM gains and BPM cross-plane couplings through Least-Square fitting of the phase advances and the Local Green's functions as well as the coupling ellipses among BPMs. The local Green's functions are specified by 4 local transfer matrix components R12, R34, R32, R14. These measurable quantities (the Green's functions, the phase advances and the coupling ellipse tilt angles and axis ratios) are obtained by analyzing turn-by-turn Beam Position Monitor (BPM) data with a high-resolution model-independent analysis (MIA). Once all of the quadrupoles and sextupole feed-downs are determined, we obtain a computer virtual accelerator which matches the real accelerator in linear optics. Thus, beta functions, linear coupling parameters, and interaction point (IP) optics characteristics can be measured and displayed.

  13. A hybrid partial least squares and random forest approach to ...

    African Journals Online (AJOL)

    Nicole Reddy

    GLCM describes the texture features by the stochastic ... The linear regression model is then fit to the latent variables known as the PLS factors in an .... The hyper-parameter optimization results for all the E. grandis and E.dunnii models ...

  14. A method for nonlinear exponential regression analysis

    Science.gov (United States)

    Junkin, B. G.

    1971-01-01

    A computer-oriented technique is presented for performing a nonlinear exponential regression analysis on decay-type experimental data. The technique involves the least squares procedure wherein the nonlinear problem is linearized by expansion in a Taylor series. A linear curve fitting procedure for determining the initial nominal estimates for the unknown exponential model parameters is included as an integral part of the technique. A correction matrix was derived and then applied to the nominal estimate to produce an improved set of model parameters. The solution cycle is repeated until some predetermined criterion is satisfied.

  15. Commutative discrete filtering on unstructured grids based on least-squares techniques

    International Nuclear Information System (INIS)

    Haselbacher, Andreas; Vasilyev, Oleg V.

    2003-01-01

    The present work is concerned with the development of commutative discrete filters for unstructured grids and contains two main contributions. First, building on the work of Marsden et al. [J. Comp. Phys. 175 (2002) 584], a new commutative discrete filter based on least-squares techniques is constructed. Second, a new analysis of the discrete commutation error is carried out. The analysis indicates that the discrete commutation error is not only dependent on the number of vanishing moments of the filter weights, but also on the order of accuracy of the discrete gradient operator. The results of the analysis are confirmed by grid-refinement studies

  16. Recursive N-way partial least squares for brain-computer interface.

    Directory of Open Access Journals (Sweden)

    Andrey Eliseyev

    Full Text Available In the article tensor-input/tensor-output blockwise Recursive N-way Partial Least Squares (RNPLS regression is considered. It combines the multi-way tensors decomposition with a consecutive calculation scheme and allows blockwise treatment of tensor data arrays with huge dimensions, as well as the adaptive modeling of time-dependent processes with tensor variables. In the article the numerical study of the algorithm is undertaken. The RNPLS algorithm demonstrates fast and stable convergence of regression coefficients. Applied to Brain Computer Interface system calibration, the algorithm provides an efficient adjustment of the decoding model. Combining the online adaptation with easy interpretation of results, the method can be effectively applied in a variety of multi-modal neural activity flow modeling tasks.

  17. Least square method of estimation of ecological half-lives of radionuclides in sediments

    International Nuclear Information System (INIS)

    Ranade, A.K.; Pandey, M.; Datta, D.; Ravi, P.M.

    2012-01-01

    Long term behavior of radionuclides in the environment is an important issue for estimating probable radiological consequences and associated risks. It is also useful for evaluating potential use of contaminated areas and the possible effectiveness of remediation activities. The long term behavior is quantified by means of ecological half life, a parameter that aggregates all processes except radioactive decay which causes a decrease of activity in a specific medium. The process involved in ecological half life depends upon the environmental condition of the medium involved. A fitting model based on least square regression approach was used to evaluate the ecological half life. This least square method has to run several times to evaluate the number of ecological half lives present in the medium for the radionuclide. The case study data considered here is for 137 Cs in Mumbai Harbour Bay. The study shows the trend of 137 Cs over the years at a location in Mumbai Harbour Bay. First iteration model illustrate the ecological half life as 4.94 y and subsequently it passes through a number of runs for more number of ecological half-life present by goodness of fit test. The paper presents a methodology for evaluating ecological half life and exemplifies it with a case study of 137 Cs. (author)

  18. Locally Linear Embedding of Local Orthogonal Least Squares Images for Face Recognition

    Science.gov (United States)

    Hafizhelmi Kamaru Zaman, Fadhlan

    2018-03-01

    Dimensionality reduction is very important in face recognition since it ensures that high-dimensionality data can be mapped to lower dimensional space without losing salient and integral facial information. Locally Linear Embedding (LLE) has been previously used to serve this purpose, however, the process of acquiring LLE features requires high computation and resources. To overcome this limitation, we propose a locally-applied Local Orthogonal Least Squares (LOLS) model can be used as initial feature extraction before the application of LLE. By construction of least squares regression under orthogonal constraints we can preserve more discriminant information in the local subspace of facial features while reducing the overall features into a more compact form that we called LOLS images. LLE can then be applied on the LOLS images to maps its representation into a global coordinate system of much lower dimensionality. Several experiments carried out using publicly available face datasets such as AR, ORL, YaleB, and FERET under Single Sample Per Person (SSPP) constraint demonstrates that our proposed method can reduce the time required to compute LLE features while delivering better accuracy when compared to when either LLE or OLS alone is used. Comparison against several other feature extraction methods and more recent feature-learning method such as state-of-the-art Convolutional Neural Networks (CNN) also reveal the superiority of the proposed method under SSPP constraint.

  19. A negative-norm least-squares method for time-harmonic Maxwell equations

    KAUST Repository

    Copeland, Dylan M.

    2012-04-01

    This paper presents and analyzes a negative-norm least-squares finite element discretization method for the dimension-reduced time-harmonic Maxwell equations in the case of axial symmetry. The reduced equations are expressed in cylindrical coordinates, and the analysis consequently involves weighted Sobolev spaces based on the degenerate radial weighting. The main theoretical results established in this work include existence and uniqueness of the continuous and discrete formulations and error estimates for simple finite element functions. Numerical experiments confirm the error estimates and efficiency of the method for piecewise constant coefficients. © 2011 Elsevier Inc.

  20. Review of the Palisades pressure vessel accumulated fluence estimate and of the least squares methodology employed

    International Nuclear Information System (INIS)

    Griffin, P.J.

    1998-05-01

    This report provides a review of the Palisades submittal to the Nuclear Regulatory Commission requesting endorsement of their accumulated neutron fluence estimates based on a least squares adjustment methodology. This review highlights some minor issues in the applied methodology and provides some recommendations for future work. The overall conclusion is that the Palisades fluence estimation methodology provides a reasonable approach to a open-quotes best estimateclose quotes of the accumulated pressure vessel neutron fluence and is consistent with the state-of-the-art analysis as detailed in community consensus ASTM standards

  1. Review of the Palisades pressure vessel accumulated fluence estimate and of the least squares methodology employed

    Energy Technology Data Exchange (ETDEWEB)

    Griffin, P.J.

    1998-05-01

    This report provides a review of the Palisades submittal to the Nuclear Regulatory Commission requesting endorsement of their accumulated neutron fluence estimates based on a least squares adjustment methodology. This review highlights some minor issues in the applied methodology and provides some recommendations for future work. The overall conclusion is that the Palisades fluence estimation methodology provides a reasonable approach to a {open_quotes}best estimate{close_quotes} of the accumulated pressure vessel neutron fluence and is consistent with the state-of-the-art analysis as detailed in community consensus ASTM standards.

  2. Least-squares resolution of gamma-ray spectra in environmental samples

    International Nuclear Information System (INIS)

    Kanipe, L.G.; Seale, S.K.; Liggett, W.S.

    1977-08-01

    The use of ALPHA-M, a least squares computer program for analyzing NaI (Tl) gamma spectra of environmental samples, is evaluated. Included is a comprehensive set of program instructions, listings, and flowcharts. Two other programs, GEN4 and SIMSPEC, are also described. GEN4 is used to create standard libraries for ALPHA-M, and SIMSPEC is used to simulate spectra for ALPHA-M analysis. Tests to evaluate the standard libraries selected for use in analyzing environmental samples are provided. An evaluation of the results of sample analyses is discussed

  3. Discrete Wavelet Transform-Partial Least Squares Versus Derivative ...

    African Journals Online (AJOL)

    DWT-PLS method was successfully applied for the analysis of raw materials and the dosage form. For. DD1 method ... from each stock standard solutions separately in. 250 mL ..... good agreement with the data indicated in the formulations ...

  4. Partial least squares path modeling basic concepts, methodological issues and applications

    CERN Document Server

    Noonan, Richard

    2017-01-01

    This edited book presents the recent developments in partial least squares-path modeling (PLS-PM) and provides a comprehensive overview of the current state of the most advanced research related to PLS-PM. The first section of this book emphasizes the basic concepts and extensions of the PLS-PM method. The second section discusses the methodological issues that are the focus of the recent development of the PLS-PM method. The third part discusses the real world application of the PLS-PM method in various disciplines. The contributions from expert authors in the field of PLS focus on topics such as the factor-based PLS-PM, the perfect match between a model and a mode, quantile composite-based path modeling (QC-PM), ordinal consistent partial least squares (OrdPLSc), non-symmetrical composite-based path modeling (NSCPM), modern view for mediation analysis in PLS-PM, a multi-method approach for identifying and treating unobserved heterogeneity, multigroup analysis (PLS-MGA), the assessment of the common method b...

  5. Third-order least squares modelling of milling state term for improved computation of stability boundaries

    Directory of Open Access Journals (Sweden)

    C.G. Ozoegwu

    2016-01-01

    Full Text Available The general least squares model for milling process state term is presented. A discrete map for milling stability analysis that is based on the third-order case of the presented general least squares milling state term model is first studied and compared with its third-order counterpart that is based on the interpolation theory. Both numerical rate of convergence and chatter stability results of the two maps are compared using the single degree of freedom (1DOF milling model. The numerical rate of convergence of the presented third-order model is also studied using the two degree of freedom (2DOF milling process model. Comparison gave that stability results from the two maps agree closely but the presented map demonstrated reduction in number of needed calculations leading to about 30% savings in computational time (CT. It is seen in earlier works that accuracy of milling stability analysis using the full-discretization method rises from first-order theory to second-order theory and continues to rise to the third-order theory. The present work confirms this trend. In conclusion, the method presented in this work will enable fast and accurate computation of stability diagrams for use by machinists.

  6. Modified multiblock partial least squares path modeling algorithm with backpropagation neural networks approach

    Science.gov (United States)

    Yuniarto, Budi; Kurniawan, Robert

    2017-03-01

    PLS Path Modeling (PLS-PM) is different from covariance based SEM, where PLS-PM use an approach based on variance or component, therefore, PLS-PM is also known as a component based SEM. Multiblock Partial Least Squares (MBPLS) is a method in PLS regression which can be used in PLS Path Modeling which known as Multiblock PLS Path Modeling (MBPLS-PM). This method uses an iterative procedure in its algorithm. This research aims to modify MBPLS-PM with Back Propagation Neural Network approach. The result is MBPLS-PM algorithm can be modified using the Back Propagation Neural Network approach to replace the iterative process in backward and forward step to get the matrix t and the matrix u in the algorithm. By modifying the MBPLS-PM algorithm using Back Propagation Neural Network approach, the model parameters obtained are relatively not significantly different compared to model parameters obtained by original MBPLS-PM algorithm.

  7. Weighted least-square approach for simultaneous measurement of multiple reflective surfaces

    Science.gov (United States)

    Tang, Shouhong; Bills, Richard E.; Freischlad, Klaus

    2007-09-01

    Phase shifting interferometry (PSI) is a highly accurate method for measuring the nanometer-scale relative surface height of a semi-reflective test surface. PSI is effectively used in conjunction with Fizeau interferometers for optical testing, hard disk inspection, and semiconductor wafer flatness. However, commonly-used PSI algorithms are unable to produce an accurate phase measurement if more than one reflective surface is present in the Fizeau interferometer test cavity. Examples of test parts that fall into this category include lithography mask blanks and their protective pellicles, and plane parallel optical beam splitters. The plane parallel surfaces of these parts generate multiple interferograms that are superimposed in the recording plane of the Fizeau interferometer. When using wavelength shifting in PSI the phase shifting speed of each interferogram is proportional to the optical path difference (OPD) between the two reflective surfaces. The proposed method is able to differentiate each underlying interferogram from each other in an optimal manner. In this paper, we present a method for simultaneously measuring the multiple test surfaces of all underlying interferograms from these superimposed interferograms through the use of a weighted least-square fitting technique. The theoretical analysis of weighted least-square technique and the measurement results will be described in this paper.

  8. Least-squares migration of multisource data with a deblurring filter

    KAUST Repository

    Dai, Wei; Wang, Xin; Schuster, Gerard T.

    2011-01-01

    Least-squares migration (LSM) has been shown to be able to produce high-quality migration images, but its computational cost is considered to be too high for practical imaging. We have developed a multisource least-squares migration algorithm (MLSM) to increase the computational efficiency by using the blended sources processing technique. To expedite convergence, a multisource deblurring filter is used as a preconditioner to reduce the data residual. This MLSM algorithm is applicable with Kirchhoff migration, wave-equation migration, or reverse time migration, and the gain in computational efficiency depends on the choice of migration method. Numerical results with Kirchhoff LSM on the 2D SEG/EAGE salt model show that an accurate image is obtained by migrating a supergather of 320 phase-encoded shots. When the encoding functions are the same for every iteration, the input/output cost of MLSM is reduced by 320 times. Empirical results show that the crosstalk noise introduced by blended sources is more effectively reduced when the encoding functions are changed at every iteration. The analysis of signal-to-noise ratio (S/N) suggests that not too many iterations are needed to enhance the S/N to an acceptable level. Therefore, when implemented with wave-equation migration or reverse time migration methods, the MLSM algorithm can be more efficient than the conventional migration method. © 2011 Society of Exploration Geophysicists.

  9. Least-squares migration of multisource data with a deblurring filter

    KAUST Repository

    Dai, Wei

    2011-09-01

    Least-squares migration (LSM) has been shown to be able to produce high-quality migration images, but its computational cost is considered to be too high for practical imaging. We have developed a multisource least-squares migration algorithm (MLSM) to increase the computational efficiency by using the blended sources processing technique. To expedite convergence, a multisource deblurring filter is used as a preconditioner to reduce the data residual. This MLSM algorithm is applicable with Kirchhoff migration, wave-equation migration, or reverse time migration, and the gain in computational efficiency depends on the choice of migration method. Numerical results with Kirchhoff LSM on the 2D SEG/EAGE salt model show that an accurate image is obtained by migrating a supergather of 320 phase-encoded shots. When the encoding functions are the same for every iteration, the input/output cost of MLSM is reduced by 320 times. Empirical results show that the crosstalk noise introduced by blended sources is more effectively reduced when the encoding functions are changed at every iteration. The analysis of signal-to-noise ratio (S/N) suggests that not too many iterations are needed to enhance the S/N to an acceptable level. Therefore, when implemented with wave-equation migration or reverse time migration methods, the MLSM algorithm can be more efficient than the conventional migration method. © 2011 Society of Exploration Geophysicists.

  10. Regression analysis by example

    CERN Document Server

    Chatterjee, Samprit

    2012-01-01

    Praise for the Fourth Edition: ""This book is . . . an excellent source of examples for regression analysis. It has been and still is readily readable and understandable."" -Journal of the American Statistical Association Regression analysis is a conceptually simple method for investigating relationships among variables. Carrying out a successful application of regression analysis, however, requires a balance of theoretical results, empirical rules, and subjective judgment. Regression Analysis by Example, Fifth Edition has been expanded

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

    Science.gov (United States)

    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

  12. Support-Vector-based Least Squares for learning non-linear dynamics

    NARCIS (Netherlands)

    de Kruif, B.J.; de Vries, Theodorus J.A.

    2002-01-01

    A function approximator is introduced that is based on least squares support vector machines (LSSVM) and on least squares (LS). The potential indicators for the LS method are chosen as the kernel functions of all the training samples similar to LSSVM. By selecting these as indicator functions the

  13. Application of Least-Squares Spectral Element Methods to Polynomial Chaos

    NARCIS (Netherlands)

    Vos, P.E.J.; Gerritsma, M.I.

    2006-01-01

    This papers describes the use of the Least-Squares Spectral Element Method to polynomial Chaos to solve stochastic partial differential equations. The method will be described in detail and a comparison will be presented between the least-squares projection and the conventional Galerkin projection.

  14. Facial Expression Recognition using Multiclass Ensemble Least-Square Support Vector Machine

    Science.gov (United States)

    Lawi, Armin; Sya'Rani Machrizzandi, M.

    2018-03-01

    Facial expression is one of behavior characteristics of human-being. The use of biometrics technology system with facial expression characteristics makes it possible to recognize a person’s mood or emotion. The basic components of facial expression analysis system are face detection, face image extraction, facial classification and facial expressions recognition. This paper uses Principal Component Analysis (PCA) algorithm to extract facial features with expression parameters, i.e., happy, sad, neutral, angry, fear, and disgusted. Then Multiclass Ensemble Least-Squares Support Vector Machine (MELS-SVM) is used for the classification process of facial expression. The result of MELS-SVM model obtained from our 185 different expression images of 10 persons showed high accuracy level of 99.998% using RBF kernel.

  15. Least Square Fast Learning Network for modeling the combustion efficiency of a 300WM coal-fired boiler.

    Science.gov (United States)

    Li, Guoqiang; Niu, Peifeng; Wang, Huaibao; Liu, Yongchao

    2014-03-01

    This paper presents a novel artificial neural network with a very fast learning speed, all of whose weights and biases are determined by the twice Least Square method, so it is called Least Square Fast Learning Network (LSFLN). In addition, there is another difference from conventional neural networks, which is that the output neurons of LSFLN not only receive the information from the hidden layer neurons, but also receive the external information itself directly from the input neurons. In order to test the validity of LSFLN, it is applied to 6 classical regression applications, and also employed to build the functional relation between the combustion efficiency and operating parameters of a 300WM coal-fired boiler. Experimental results show that, compared with other methods, LSFLN with very less hidden neurons could achieve much better regression precision and generalization ability at a much faster learning speed. Copyright © 2013 Elsevier Ltd. All rights reserved.

  16. Extension of least squares spectral resolution algorithm to high-resolution lipidomics data

    International Nuclear Information System (INIS)

    Zeng, Ying-Xu; Mjøs, Svein Are; David, Fabrice P.A.; Schmid, Adrien W.

    2016-01-01

    Lipidomics, which focuses on the global study of molecular lipids in biological systems, has been driven tremendously by technical advances in mass spectrometry (MS) instrumentation, particularly high-resolution MS. This requires powerful computational tools that handle the high-throughput lipidomics data analysis. To address this issue, a novel computational tool has been developed for the analysis of high-resolution MS data, including the data pretreatment, visualization, automated identification, deconvolution and quantification of lipid species. The algorithm features the customized generation of a lipid compound library and mass spectral library, which covers the major lipid classes such as glycerolipids, glycerophospholipids and sphingolipids. Next, the algorithm performs least squares resolution of spectra and chromatograms based on the theoretical isotope distribution of molecular ions, which enables automated identification and quantification of molecular lipid species. Currently, this methodology supports analysis of both high and low resolution MS as well as liquid chromatography-MS (LC-MS) lipidomics data. The flexibility of the methodology allows it to be expanded to support more lipid classes and more data interpretation functions, making it a promising tool in lipidomic data analysis. - Highlights: • A flexible strategy for analyzing MS and LC-MS data of lipid molecules is proposed. • Isotope distribution spectra of theoretically possible compounds were generated. • High resolution MS and LC-MS data were resolved by least squares spectral resolution. • The method proposed compounds that are likely to occur in the analyzed samples. • The proposed compounds matched results from manual interpretation of fragment spectra.

  17. Extension of least squares spectral resolution algorithm to high-resolution lipidomics data

    Energy Technology Data Exchange (ETDEWEB)

    Zeng, Ying-Xu [Department of Chemistry, University of Bergen, PO Box 7803, N-5020 Bergen (Norway); Mjøs, Svein Are, E-mail: svein.mjos@kj.uib.no [Department of Chemistry, University of Bergen, PO Box 7803, N-5020 Bergen (Norway); David, Fabrice P.A. [Bioinformatics and Biostatistics Core Facility, School of Life Sciences, Ecole Polytechnique Fédérale de Lausanne (EPFL) and Swiss Institute of Bioinformatics (SIB), Lausanne (Switzerland); Schmid, Adrien W. [Proteomics Core Facility, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne (Switzerland)

    2016-03-31

    Lipidomics, which focuses on the global study of molecular lipids in biological systems, has been driven tremendously by technical advances in mass spectrometry (MS) instrumentation, particularly high-resolution MS. This requires powerful computational tools that handle the high-throughput lipidomics data analysis. To address this issue, a novel computational tool has been developed for the analysis of high-resolution MS data, including the data pretreatment, visualization, automated identification, deconvolution and quantification of lipid species. The algorithm features the customized generation of a lipid compound library and mass spectral library, which covers the major lipid classes such as glycerolipids, glycerophospholipids and sphingolipids. Next, the algorithm performs least squares resolution of spectra and chromatograms based on the theoretical isotope distribution of molecular ions, which enables automated identification and quantification of molecular lipid species. Currently, this methodology supports analysis of both high and low resolution MS as well as liquid chromatography-MS (LC-MS) lipidomics data. The flexibility of the methodology allows it to be expanded to support more lipid classes and more data interpretation functions, making it a promising tool in lipidomic data analysis. - Highlights: • A flexible strategy for analyzing MS and LC-MS data of lipid molecules is proposed. • Isotope distribution spectra of theoretically possible compounds were generated. • High resolution MS and LC-MS data were resolved by least squares spectral resolution. • The method proposed compounds that are likely to occur in the analyzed samples. • The proposed compounds matched results from manual interpretation of fragment spectra.

  18. Window least squares method applied to statistical noise smoothing of positron annihilation data

    International Nuclear Information System (INIS)

    Adam, G.; Adam, S.; Barbiellini, B.; Hoffmann, L.; Manuel, A.A.; Peter, M.

    1993-06-01

    The paper deals with the off-line processing of experimental data obtained by two-dimensional angular correlation of the electron-positron annihilation radiation (2D-ACAR) technique on high-temperature superconductors. A piecewise continuous window least squares (WLS) method devoted to the statistical noise smoothing of 2D-ACAR data, under close control of the crystal reciprocal lattice periodicity, is derived. Reliability evaluation of the constant local weight WLS smoothing formula (CW-WLSF) shows that consistent processing 2D-ACAR data by CW-WLSF is possible. CW-WLSF analysis of 2D-ACAR data collected on untwinned Y Ba 2 Cu 3 O 7-δ single crystals yields significantly improved signature of the Fermi surface ridge at second Umklapp processes and resolves, for the first time, the ridge signature at third Umklapp processes. (author). 24 refs, 9 figs

  19. Quantification of anaesthetic effects on atrial fibrillation rate by partial least-squares

    International Nuclear Information System (INIS)

    Cervigón, R; Moreno, J; Pérez-Villacastín, J; Reilly, R B; Castells, F

    2012-01-01

    The mechanism underlying atrial fibrillation (AF) remains poorly understood. Multiple wandering propagation wavelets drifting through both atria under hierarchical models are not understood. Some pharmacological drugs, known as antiarrhythmics, modify the cardiac ionic currents supporting the fibrillation process within the atria and may modify the AF propagation dynamics terminating the fibrillation process. Other medications, theoretically non-antiarrhythmic, may slightly affect the fibrillation process in non-defined mechanisms. We evaluated whether the most commonly used anaesthetic agent, propofol, affects AF patterns. Partial least-squares (PLS) analysis was performed to reduce significant noise into the main latent variables to find the differences between groups. The final results showed an excellent discrimination between groups with slow atrial activity during the propofol infusion. (paper)

  20. A Constrained Least Squares Approach to Mobile Positioning: Algorithms and Optimality

    Science.gov (United States)

    Cheung, KW; So, HC; Ma, W.-K.; Chan, YT

    2006-12-01

    The problem of locating a mobile terminal has received significant attention in the field of wireless communications. Time-of-arrival (TOA), received signal strength (RSS), time-difference-of-arrival (TDOA), and angle-of-arrival (AOA) are commonly used measurements for estimating the position of the mobile station. In this paper, we present a constrained weighted least squares (CWLS) mobile positioning approach that encompasses all the above described measurement cases. The advantages of CWLS include performance optimality and capability of extension to hybrid measurement cases (e.g., mobile positioning using TDOA and AOA measurements jointly). Assuming zero-mean uncorrelated measurement errors, we show by mean and variance analysis that all the developed CWLS location estimators achieve zero bias and the Cramér-Rao lower bound approximately when measurement error variances are small. The asymptotic optimum performance is also confirmed by simulation results.

  1. Credit Risk Evaluation Using a C-Variable Least Squares Support Vector Classification Model

    Science.gov (United States)

    Yu, Lean; Wang, Shouyang; Lai, K. K.

    Credit risk evaluation is one of the most important issues in financial risk management. In this paper, a C-variable least squares support vector classification (C-VLSSVC) model is proposed for credit risk analysis. The main idea of this model is based on the prior knowledge that different classes may have different importance for modeling and more weights should be given to those classes with more importance. The C-VLSSVC model can be constructed by a simple modification of the regularization parameter in LSSVC, whereby more weights are given to the lease squares classification errors with important classes than the lease squares classification errors with unimportant classes while keeping the regularized terms in its original form. For illustration purpose, a real-world credit dataset is used to test the effectiveness of the C-VLSSVC model.

  2. A wavelet and least square filter based spatial-spectral denoising approach of hyperspectral imagery

    Science.gov (United States)

    Li, Ting; Chen, Xiao-Mei; Chen, Gang; Xue, Bo; Ni, Guo-Qiang

    2009-11-01

    Noise reduction is a crucial step in hyperspectral imagery pre-processing. Based on sensor characteristics, the noise of hyperspectral imagery represents in both spatial and spectral domain. However, most prevailing denosing techniques process the imagery in only one specific domain, which have not utilized multi-domain nature of hyperspectral imagery. In this paper, a new spatial-spectral noise reduction algorithm is proposed, which is based on wavelet analysis and least squares filtering techniques. First, in the spatial domain, a new stationary wavelet shrinking algorithm with improved threshold function is utilized to adjust the noise level band-by-band. This new algorithm uses BayesShrink for threshold estimation, and amends the traditional soft-threshold function by adding shape tuning parameters. Comparing with soft or hard threshold function, the improved one, which is first-order derivable and has a smooth transitional region between noise and signal, could save more details of image edge and weaken Pseudo-Gibbs. Then, in the spectral domain, cubic Savitzky-Golay filter based on least squares method is used to remove spectral noise and artificial noise that may have been introduced in during the spatial denoising. Appropriately selecting the filter window width according to prior knowledge, this algorithm has effective performance in smoothing the spectral curve. The performance of the new algorithm is experimented on a set of Hyperion imageries acquired in 2007. The result shows that the new spatial-spectral denoising algorithm provides more significant signal-to-noise-ratio improvement than traditional spatial or spectral method, while saves the local spectral absorption features better.

  3. The effects of spatial autoregressive dependencies on inference in ordinary least squares: a geometric approach

    Science.gov (United States)

    Smith, Tony E.; Lee, Ka Lok

    2012-01-01

    There is a common belief that the presence of residual spatial autocorrelation in ordinary least squares (OLS) regression leads to inflated significance levels in beta coefficients and, in particular, inflated levels relative to the more efficient spatial error model (SEM). However, our simulations show that this is not always the case. Hence, the purpose of this paper is to examine this question from a geometric viewpoint. The key idea is to characterize the OLS test statistic in terms of angle cosines and examine the geometric implications of this characterization. Our first result is to show that if the explanatory variables in the regression exhibit no spatial autocorrelation, then the distribution of test statistics for individual beta coefficients in OLS is independent of any spatial autocorrelation in the error term. Hence, inferences about betas exhibit all the optimality properties of the classic uncorrelated error case. However, a second more important series of results show that if spatial autocorrelation is present in both the dependent and explanatory variables, then the conventional wisdom is correct. In particular, even when an explanatory variable is statistically independent of the dependent variable, such joint spatial dependencies tend to produce "spurious correlation" that results in over-rejection of the null hypothesis. The underlying geometric nature of this problem is clarified by illustrative examples. The paper concludes with a brief discussion of some possible remedies for this problem.

  4. Attenuation compensation in least-squares reverse time migration using the visco-acoustic wave equation

    KAUST Repository

    Dutta, Gaurav

    2013-08-20

    Attenuation leads to distortion of amplitude and phase of seismic waves propagating inside the earth. Conventional acoustic and least-squares reverse time migration do not account for this distortion which leads to defocusing of migration images in highly attenuative geological environments. To account for this distortion, we propose to use the visco-acoustic wave equation for least-squares reverse time migration. Numerical tests on synthetic data show that least-squares reverse time migration with the visco-acoustic wave equation corrects for this distortion and produces images with better balanced amplitudes compared to the conventional approach. © 2013 SEG.

  5. A comparison of two least-squared random coefficient autoregressive models: with and without autocorrelated errors

    OpenAIRE

    Autcha Araveeporn

    2013-01-01

    This paper compares a Least-Squared Random Coefficient Autoregressive (RCA) model with a Least-Squared RCA model based on Autocorrelated Errors (RCA-AR). We looked at only the first order models, denoted RCA(1) and RCA(1)-AR(1). The efficiency of the Least-Squared method was checked by applying the models to Brownian motion and Wiener process, and the efficiency followed closely the asymptotic properties of a normal distribution. In a simulation study, we compared the performance of RCA(1) an...

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  7. Partial Least Squares and Neural Networks for Quantitative Calibration of Laser-induced Breakdown Spectroscopy (LIBs) of Geologic Samples

    Science.gov (United States)

    Anderson, R. B.; Morris, Richard V.; Clegg, S. M.; Humphries, S. D.; Wiens, R. C.; Bell, J. F., III; Mertzman, S. A.

    2010-01-01

    The ChemCam instrument [1] on the Mars Science Laboratory (MSL) rover will be used to obtain the chemical composition of surface targets within 7 m of the rover using Laser Induced Breakdown Spectroscopy (LIBS). ChemCam analyzes atomic emission spectra (240-800 nm) from a plasma created by a pulsed Nd:KGW 1067 nm laser. The LIBS spectra can be used in a semiquantitative way to rapidly classify targets (e.g., basalt, andesite, carbonate, sulfate, etc.) and in a quantitative way to estimate their major and minor element chemical compositions. Quantitative chemical analysis from LIBS spectra is complicated by a number of factors, including chemical matrix effects [2]. Recent work has shown promising results using multivariate techniques such as partial least squares (PLS) regression and artificial neural networks (ANN) to predict elemental abundances in samples [e.g. 2-6]. To develop, refine, and evaluate analysis schemes for LIBS spectra of geologic materials, we collected spectra of a diverse set of well-characterized natural geologic samples and are comparing the predictive abilities of PLS, cascade correlation ANN (CC-ANN) and multilayer perceptron ANN (MLP-ANN) analysis procedures.

  8. Improved variable reduction in partial least squares modelling based on predictive-property-ranked variables and adaptation of partial least squares complexity.

    Science.gov (United States)

    Andries, Jan P M; Vander Heyden, Yvan; Buydens, Lutgarde M C

    2011-10-31

    The calibration performance of partial least squares for one response variable (PLS1) can be improved by elimination of uninformative variables. Many methods are based on so-called predictive variable properties, which are functions of various PLS-model parameters, and which may change during the variable reduction process. In these methods variable reduction is made on the variables ranked in descending order for a given variable property. The methods start with full spectrum modelling. Iteratively, until a specified number of remaining variables is reached, the variable with the smallest property value is eliminated; a new PLS model is calculated, followed by a renewed ranking of the variables. The Stepwise Variable Reduction methods using Predictive-Property-Ranked Variables are denoted as SVR-PPRV. In the existing SVR-PPRV methods the PLS model complexity is kept constant during the variable reduction process. In this study, three new SVR-PPRV methods are proposed, in which a possibility for decreasing the PLS model complexity during the variable reduction process is build in. Therefore we denote our methods as PPRVR-CAM methods (Predictive-Property-Ranked Variable Reduction with Complexity Adapted Models). The selective and predictive abilities of the new methods are investigated and tested, using the absolute PLS regression coefficients as predictive property. They were compared with two modifications of existing SVR-PPRV methods (with constant PLS model complexity) and with two reference methods: uninformative variable elimination followed by either a genetic algorithm for PLS (UVE-GA-PLS) or an interval PLS (UVE-iPLS). The performance of the methods is investigated in conjunction with two data sets from near-infrared sources (NIR) and one simulated set. The selective and predictive performances of the variable reduction methods are compared statistically using the Wilcoxon signed rank test. The three newly developed PPRVR-CAM methods were able to retain

  9. Comparison of Sparse and Jack-knife partial least squares regression methods for variable selection

    DEFF Research Database (Denmark)

    Karaman, Ibrahim; Qannari, El Mostafa; Martens, Harald

    2013-01-01

    The objective of this study was to compare two different techniques of variable selection, Sparse PLSR and Jack-knife PLSR, with respect to their predictive ability and their ability to identify relevant variables. Sparse PLSR is a method that is frequently used in genomics, whereas Jack-knife PL...

  10. Optimization of wood flour acetylation by factorial design and partial least squares regression

    Directory of Open Access Journals (Sweden)

    Lisandra M. K. Nadal

    2012-01-01

    Full Text Available Acetylation was performed to reduce the polarity of wood and increase its compatibility with polymer matrices for the production of composites. These reactions were performed first as a function of acetic acid and anhydride concentration in a mixture catalyzed by sulfuric acid. A concentration of 50%/50% (v/v of acetic acid and anhydride was found to produced the highest conversion rate between the functional groups. After these reactions, the kinetics were investigated by varying times and temperatures using a 3² factorial design, and showed time was the most relevant parameter in determining the conversion of hydroxyl into carbonyl groups.

  11. Thermal infrared spectroscopy and partial least squares regression to determine mineral modes of granitoid rocks

    NARCIS (Netherlands)

    Hecker, Christoph; Dilles, John H.; van der Meijde, Mark; van der Meer, Freek D.

    2012-01-01

    In this paper, we present an approach to extracting mineralogic information from thermal infrared (TIR) spectra that is not based on an input library of pure mineral spectra nor tries to extract spectral end‐members from the data. Instead, existing modal mineralogy for a number of samples are used

  12. PARAMETER SELECTION IN LEAST SQUARES-SUPPORT VECTOR MACHINES REGRESSION ORIENTED, USING GENERALIZED CROSS-VALIDATION

    Directory of Open Access Journals (Sweden)

    ANDRÉS M. ÁLVAREZ MEZA

    2012-01-01

    Full Text Available RESUMEN: En este trabajo, se propone una metodología para la selección automática de los parámetros libres de la técnica de regresión basada en mínimos cuadrados máquinas de vectores de soporte (LS-SVM, a partir de un análisis de validación cruzada generalizada multidimensional sobre el conjunto de ecuaciones lineales de LS-SVM. La técnica desarrollada no requiere de un conocimiento a priori por parte del usuario acerca de la influencia de los parámetros libres en los resultados. Se realizan experimentos sobre dos bases de datos artificiales y dos bases de datos reales. De acuerdo a los resultados obtenidos, se concluye que el algoritmo desarrollado calcula regresiones apropiadas con errores relativos competentes.

  13. Attenuation compensation in least-squares reverse time migration using the visco-acoustic wave equation

    KAUST Repository

    Dutta, Gaurav; Lu, Kai; Wang, Xin; Schuster, Gerard T.

    2013-01-01

    Attenuation leads to distortion of amplitude and phase of seismic waves propagating inside the earth. Conventional acoustic and least-squares reverse time migration do not account for this distortion which leads to defocusing of migration images

  14. A least squares calculational method: application to e±-H elastic scattering

    International Nuclear Information System (INIS)

    Das, J.N.; Chakraborty, S.

    1989-01-01

    The least squares calcualtional method proposed by Das has been applied for the e ± -H elastic scattering problems for intermediate energies. Some important conclusions are made on the basis of the calculation. (author). 7 refs ., 2 tabs

  15. Least-squares reverse time migration of marine data with frequency-selection encoding

    KAUST Repository

    Dai, Wei; Huang, Yunsong; Schuster, Gerard T.

    2013-01-01

    The phase-encoding technique can sometimes increase the efficiency of the least-squares reverse time migration (LSRTM) by more than one order of magnitude. However, traditional random encoding functions require all the encoded shots to share

  16. Iterative least-squares solvers for the Navier-Stokes equations

    Energy Technology Data Exchange (ETDEWEB)

    Bochev, P. [Univ. of Texas, Arlington, TX (United States)

    1996-12-31

    In the recent years finite element methods of least-squares type have attracted considerable attention from both mathematicians and engineers. This interest has been motivated, to a large extent, by several valuable analytic and computational properties of least-squares variational principles. In particular, finite element methods based on such principles circumvent Ladyzhenskaya-Babuska-Brezzi condition and lead to symmetric and positive definite algebraic systems. Thus, it is not surprising that numerical solution of fluid flow problems has been among the most promising and successful applications of least-squares methods. In this context least-squares methods offer significant theoretical and practical advantages in the algorithmic design, which makes resulting methods suitable, among other things, for large-scale numerical simulations.

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

    Energy Technology Data Exchange (ETDEWEB)

    Manteuffel, T.A [Univ. of Colorado, Boulder, CO (United States); Ressel, K.J. [Interdisciplinary Project Center for Supercomputing, Zurich (Switzerland); Starkes, G. [Universtaet Karlsruhe (Germany)

    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.

  18. A Monte Carlo Investigation of the Box-Cox Model and a Nonlinear Least Squares Alternative.

    OpenAIRE

    Showalter, Mark H

    1994-01-01

    This paper reports a Monte Carlo study of the Box-Cox model and a nonlinear least squares alternative. Key results include the following: the transformation parameter in the Box-Cox model appears to be inconsistently estimated in the presence of conditional heteroskedasticity; the constant term in both the Box-Cox and the nonlinear least squares models is poorly estimated in small samples; conditional mean forecasts tend to underestimate their true value in the Box-Cox model when the transfor...

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

    Science.gov (United States)

    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.

  20. The Occupancy Rate Modeling of Kendari Hotel Room using Mexican Hat Transformation and Partial Least Squares

    Directory of Open Access Journals (Sweden)

    Margaretha Ohyver

    2016-12-01

    Full Text Available Partial Least Squares (PLS method was developed in 1960 by Herman Wold. The method particularly suits with construct a regression model when the number of independent variables is many and highly collinear. The PLS can be combined with other methods, one of which is a Continuous Wavelet Transformation (CWT. By considering that the presence of outliers can lead to a less reliable model, and this kind of transformation may be required at a stage of pre-processing, the data is free of noise or outliers. Based on the previous study, Kendari hotel room occupancy rate was affected by the outlier, and it had a low value of R2. Therefore, this research aimed to obtain a good model by combining the PLS method and CWT transformation using the Mexican Hats them other wavelet of CWT. The research concludes that merging the PLS and the Mexican Hat transformation has resulted in a better model compared to the model that combined the PLS and the Haar wavelet transformation as shown in the previous study. The research shows that by changing the mother of the wavelet, the value of R2 can be improved significantly. The result provides information on how to increase the value of R2. The other advantage is the information for hotel managements to notice the age of the hotel, the maximum rates, the facilities, and the number of rooms to increase the number of visitors.

  1. Classification and quantitation of milk powder by near-infrared spectroscopy and mutual information-based variable selection and partial least squares

    Science.gov (United States)

    Chen, Hui; Tan, Chao; Lin, Zan; Wu, Tong

    2018-01-01

    Milk is among the most popular nutrient source worldwide, which is of great interest due to its beneficial medicinal properties. The feasibility of the classification of milk powder samples with respect to their brands and the determination of protein concentration is investigated by NIR spectroscopy along with chemometrics. Two datasets were prepared for experiment. One contains 179 samples of four brands for classification and the other contains 30 samples for quantitative analysis. Principal component analysis (PCA) was used for exploratory analysis. Based on an effective model-independent variable selection method, i.e., minimal-redundancy maximal-relevance (MRMR), only 18 variables were selected to construct a partial least-square discriminant analysis (PLS-DA) model. On the test set, the PLS-DA model based on the selected variable set was compared with the full-spectrum PLS-DA model, both of which achieved 100% accuracy. In quantitative analysis, the partial least-square regression (PLSR) model constructed by the selected subset of 260 variables outperforms significantly the full-spectrum model. It seems that the combination of NIR spectroscopy, MRMR and PLS-DA or PLSR is a powerful tool for classifying different brands of milk and determining the protein content.

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

    Science.gov (United States)

    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

  3. Applying the methodology of Design of Experiments to stability studies: a Partial Least Squares approach for evaluation of drug stability.

    Science.gov (United States)

    Jordan, Nika; Zakrajšek, Jure; Bohanec, Simona; Roškar, Robert; Grabnar, Iztok

    2018-05-01

    The aim of the present research is to show that the methodology of Design of Experiments can be applied to stability data evaluation, as they can be seen as multi-factor and multi-level experimental designs. Linear regression analysis is usually an approach for analyzing stability data, but multivariate statistical methods could also be used to assess drug stability during the development phase. Data from a stability study for a pharmaceutical product with hydrochlorothiazide (HCTZ) as an unstable drug substance was used as a case example in this paper. The design space of the stability study was modeled using Umetrics MODDE 10.1 software. We showed that a Partial Least Squares model could be used for a multi-dimensional presentation of all data generated in a stability study and for determination of the relationship among factors that influence drug stability. It might also be used for stability predictions and potentially for the optimization of the extent of stability testing needed to determine shelf life and storage conditions, which would be time and cost-effective for the pharmaceutical industry.

  4. Parametric output-only identification of time-varying structures using a kernel recursive extended least squares TARMA approach

    Science.gov (United States)

    Ma, Zhi-Sai; Liu, Li; Zhou, Si-Da; Yu, Lei; Naets, Frank; Heylen, Ward; Desmet, Wim

    2018-01-01

    The problem of parametric output-only identification of time-varying structures in a recursive manner is considered. A kernelized time-dependent autoregressive moving average (TARMA) model is proposed by expanding the time-varying model parameters onto the basis set of kernel functions in a reproducing kernel Hilbert space. An exponentially weighted kernel recursive extended least squares TARMA identification scheme is proposed, and a sliding-window technique is subsequently applied to fix the computational complexity for each consecutive update, allowing the method to operate online in time-varying environments. The proposed sliding-window exponentially weighted kernel recursive extended least squares TARMA method is employed for the identification of a laboratory time-varying structure consisting of a simply supported beam and a moving mass sliding on it. The proposed method is comparatively assessed against an existing recursive pseudo-linear regression TARMA method via Monte Carlo experiments and shown to be capable of accurately tracking the time-varying dynamics. Furthermore, the comparisons demonstrate the superior achievable accuracy, lower computational complexity and enhanced online identification capability of the proposed kernel recursive extended least squares TARMA approach.

  5. Unlocking interpretation in near infrared multivariate calibrations by orthogonal partial least squares.

    Science.gov (United States)

    Stenlund, Hans; Johansson, Erik; Gottfries, Johan; Trygg, Johan

    2009-01-01

    Near infrared spectroscopy (NIR) was developed primarily for applications such as the quantitative determination of nutrients in the agricultural and food industries. Examples include the determination of water, protein, and fat within complex samples such as grain and milk. Because of its useful properties, NIR analysis has spread to other areas such as chemistry and pharmaceutical production. NIR spectra consist of infrared overtones and combinations thereof, making interpretation of the results complicated. It can be very difficult to assign peaks to known constituents in the sample. Thus, multivariate analysis (MVA) has been crucial in translating spectral data into information, mainly for predictive purposes. Orthogonal partial least squares (OPLS), a new MVA method, has prediction and modeling properties similar to those of other MVA techniques, e.g., partial least squares (PLS), a method with a long history of use for the analysis of NIR data. OPLS provides an intrinsic algorithmic improvement for the interpretation of NIR data. In this report, four sets of NIR data were analyzed to demonstrate the improved interpretation provided by OPLS. The first two sets included simulated data to demonstrate the overall principles; the third set comprised a statistically replicated design of experiments (DoE), to demonstrate how instrumental difference could be accurately visualized and correctly attributed to Wood's anomaly phenomena; the fourth set was chosen to challenge the MVA by using data relating to powder mixing, a crucial step in the pharmaceutical industry prior to tabletting. Improved interpretation by OPLS was demonstrated for all four examples, as compared to alternative MVA approaches. It is expected that OPLS will be used mostly in applications where improved interpretation is crucial; one such area is process analytical technology (PAT). PAT involves fewer independent samples, i.e., batches, than would be associated with agricultural applications; in

  6. Using Partial Least-Squares Regression in Multivariate UV Spectroscopic Analysis ofMixtures of Imidazolium-Based Ionic Liquids and 1-Methylimidazole for Measurements of Liquid-Liquid Equilibria

    Czech Academy of Sciences Publication Activity Database

    Bendová, Magdalena; Sedláková, Zuzana; Andresová, Adéla; Wagner, Zdeněk

    2012-01-01

    Roč. 41, č. 12 (2012), s. 2164-2172 ISSN 0095-9782 R&D Projects: GA ČR GP203/09/P141; GA AV ČR IAA400720710 Institutional support: RVO:67985858 Keywords : room-temperature ionic liquids * PLS2 * uv spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.128, year: 2012

  7. Correlation of RP-1 Fuel Properties with Chemical Composition using Two-Dimensional Gas Chromatography with Time-of-Flight Mass Spectrometry followed by Partial Least Squares Regression Analysis

    Science.gov (United States)

    2013-09-01

    Striebich, S . P. Bagley , M. J. Wornant, Ind. Eng. Chem. Res. 50 (2011) 10434. [5] M. C. Billingsley, J. T. Edwards, L. M. Shafer, T. J. Bruno, AIAA 2010...CONTRACT NUMBER In-House 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR( S ) Kehimkar, B., J. Hoggard, L. Marney, M. Billingsley, C...Fraga, T. Bruno, and R. Synovec 5d. PROJECT NUMBER 5e. TASK NUMBER 5f. WORK UNIT NUMBER Q0A4 7. PERFORMING ORGANIZATION NAME( S ) AND ADDRESS(ES

  8. Robust Regression and its Application in Financial Data Analysis

    OpenAIRE

    Mansoor Momeni; Mahmoud Dehghan Nayeri; Ali Faal Ghayoumi; Hoda Ghorbani

    2010-01-01

    This research is aimed to describe the application of robust regression and its advantages over the least square regression method in analyzing financial data. To do this, relationship between earning per share, book value of equity per share and share price as price model and earning per share, annual change of earning per share and return of stock as return model is discussed using both robust and least square regressions, and finally the outcomes are compared. Comparing the results from th...

  9. Modeling and forecasting monthly movement of annual average solar insolation based on the least-squares Fourier-model

    International Nuclear Information System (INIS)

    Yang, Zong-Chang

    2014-01-01

    Highlights: • Introduce a finite Fourier-series model for evaluating monthly movement of annual average solar insolation. • Present a forecast method for predicting its movement based on the extended Fourier-series model in the least-squares. • Shown its movement is well described by a low numbers of harmonics with approximately 6-term Fourier series. • Predict its movement most fitting with less than 6-term Fourier series. - Abstract: Solar insolation is one of the most important measurement parameters in many fields. Modeling and forecasting monthly movement of annual average solar insolation is of increasingly importance in areas of engineering, science and economics. In this study, Fourier-analysis employing finite Fourier-series is proposed for evaluating monthly movement of annual average solar insolation and extended in the least-squares for forecasting. The conventional Fourier analysis, which is the most common analysis method in the frequency domain, cannot be directly applied for prediction. Incorporated with the least-square method, the introduced Fourier-series model is extended to predict its movement. The extended Fourier-series forecasting model obtains its optimums Fourier coefficients in the least-square sense based on its previous monthly movements. The proposed method is applied to experiments and yields satisfying results in the different cities (states). It is indicated that monthly movement of annual average solar insolation is well described by a low numbers of harmonics with approximately 6-term Fourier series. The extended Fourier forecasting model predicts the monthly movement of annual average solar insolation most fitting with less than 6-term Fourier series

  10. Chaos characteristics and least squares support vector machines based online pipeline small leakages detection

    International Nuclear Information System (INIS)

    Liu, Jinhai; Su, Hanguang; Ma, Yanjuan; Wang, Gang; Wang, Yuan; Zhang, Kun

    2016-01-01

    Small leakages are severe threats to the long distance pipeline transportation. An online small leakage detection method based on chaos characteristics and Least Squares Support Vector Machines (LS-SVMs) is proposed in this paper. For the first time, the relationship between the chaos characteristics of pipeline inner pressures and the small leakages is investigated and applied in the pipeline detection method. Firstly, chaos in the pipeline inner pressure is found. Relevant chaos characteristics are estimated by the nonlinear time series analysis package (TISEAN). Then LS-SVM with a hybrid kernel is built and named as hybrid kernel LS-SVM (HKLS-SVM). It is applied to analyze the chaos characteristics and distinguish the negative pressure waves (NPWs) caused by small leaks. A new leak location method is also expounded. Finally, data of the chaotic Logistic-Map system is used in the simulation. A comparison between HKLS-SVM and other methods, in terms of the identification accuracy and computing efficiency, is made. The simulation result shows that HKLS-SVM gets the best performance and is effective in error analysis of chaotic systems. When real pipeline data is used in the test, the ultimate identification accuracy of HKLS-SVM reaches 97.38% and the position accuracy is 99.28%, indicating that the method proposed in this paper has good performance in detecting and locating small pipeline leaks.

  11. FC LSEI WNNLS, Least-Square Fitting Algorithms Using B Splines

    International Nuclear Information System (INIS)

    Hanson, R.J.; Haskell, K.H.

    1989-01-01

    1 - Description of problem or function: FC allows a user to fit dis- crete data, in a weighted least-squares sense, using piece-wise polynomial functions represented by B-Splines on a given set of knots. In addition to the least-squares fitting of the data, equality, inequality, and periodic constraints at a discrete, user-specified set of points can be imposed on the fitted curve or its derivatives. The subprograms LSEI and WNNLS solve the linearly-constrained least-squares problem. LSEI solves the class of problem with general inequality constraints, and, if requested, obtains a covariance matrix of the solution parameters. WNNLS solves the class of problem with non-negativity constraints. It is anticipated that most users will find LSEI suitable for their needs; however, users with inequalities that are single bounds on variables may wish to use WNNLS. 2 - Method of solution: The discrete data are fit by a linear combination of piece-wise polynomial curves which leads to a linear least-squares system of algebraic equations. Additional information is expressed as a discrete set of linear inequality and equality constraints on the fitted curve which leads to a linearly-constrained least-squares system of algebraic equations. The solution of this system is the main computational problem solved

  12. Least-squares collocation meshless approach for radiative heat transfer in absorbing and scattering media

    Science.gov (United States)

    Liu, L. H.; Tan, J. Y.

    2007-02-01

    A least-squares collocation meshless method is employed for solving the radiative heat transfer in absorbing, emitting and scattering media. The least-squares collocation meshless method for radiative transfer is based on the discrete ordinates equation. A moving least-squares approximation is applied to construct the trial functions. Except for the collocation points which are used to construct the trial functions, a number of auxiliary points are also adopted to form the total residuals of the problem. The least-squares technique is used to obtain the solution of the problem by minimizing the summation of residuals of all collocation and auxiliary points. Three numerical examples are studied to illustrate the performance of this new solution method. The numerical results are compared with the other benchmark approximate solutions. By comparison, the results show that the least-squares collocation meshless method is efficient, accurate and stable, and can be used for solving the radiative heat transfer in absorbing, emitting and scattering media.

  13. The possibilities of least-squares migration of internally scattered seismic energy

    KAUST Repository

    Aldawood, Ali

    2015-05-26

    Approximate images of the earth’s subsurface structures are usually obtained by migrating surface seismic data. Least-squares migration, under the single-scattering assumption, is used as an iterative linearized inversion scheme to suppress migration artifacts, deconvolve the source signature, mitigate the acquisition fingerprint, and enhance the spatial resolution of migrated images. The problem with least-squares migration of primaries, however, is that it may not be able to enhance events that are mainly illuminated by internal multiples, such as vertical and nearly vertical faults or salt flanks. To alleviate this problem, we adopted a linearized inversion framework to migrate internally scattered energy. We apply the least-squares migration of first-order internal multiples to image subsurface vertical fault planes. Tests on synthetic data demonstrated the ability of the proposed method to resolve vertical fault planes, which are poorly illuminated by the least-squares migration of primaries only. The proposed scheme is robust in the presence of white Gaussian observational noise and in the case of imaging the fault planes using inaccurate migration velocities. Our results suggested that the proposed least-squares imaging, under the double-scattering assumption, still retrieved the vertical fault planes when imaging the scattered data despite a slight defocusing of these events due to the presence of noise or velocity errors.

  14. The possibilities of least-squares migration of internally scattered seismic energy

    KAUST Repository

    Aldawood, Ali; Hoteit, Ibrahim; Zuberi, Mohammad; Turkiyyah, George; Alkhalifah, Tariq Ali

    2015-01-01

    Approximate images of the earth’s subsurface structures are usually obtained by migrating surface seismic data. Least-squares migration, under the single-scattering assumption, is used as an iterative linearized inversion scheme to suppress migration artifacts, deconvolve the source signature, mitigate the acquisition fingerprint, and enhance the spatial resolution of migrated images. The problem with least-squares migration of primaries, however, is that it may not be able to enhance events that are mainly illuminated by internal multiples, such as vertical and nearly vertical faults or salt flanks. To alleviate this problem, we adopted a linearized inversion framework to migrate internally scattered energy. We apply the least-squares migration of first-order internal multiples to image subsurface vertical fault planes. Tests on synthetic data demonstrated the ability of the proposed method to resolve vertical fault planes, which are poorly illuminated by the least-squares migration of primaries only. The proposed scheme is robust in the presence of white Gaussian observational noise and in the case of imaging the fault planes using inaccurate migration velocities. Our results suggested that the proposed least-squares imaging, under the double-scattering assumption, still retrieved the vertical fault planes when imaging the scattered data despite a slight defocusing of these events due to the presence of noise or velocity errors.

  15. Least-squares collocation meshless approach for radiative heat transfer in absorbing and scattering media

    International Nuclear Information System (INIS)

    Liu, L.H.; Tan, J.Y.

    2007-01-01

    A least-squares collocation meshless method is employed for solving the radiative heat transfer in absorbing, emitting and scattering media. The least-squares collocation meshless method for radiative transfer is based on the discrete ordinates equation. A moving least-squares approximation is applied to construct the trial functions. Except for the collocation points which are used to construct the trial functions, a number of auxiliary points are also adopted to form the total residuals of the problem. The least-squares technique is used to obtain the solution of the problem by minimizing the summation of residuals of all collocation and auxiliary points. Three numerical examples are studied to illustrate the performance of this new solution method. The numerical results are compared with the other benchmark approximate solutions. By comparison, the results show that the least-squares collocation meshless method is efficient, accurate and stable, and can be used for solving the radiative heat transfer in absorbing, emitting and scattering media

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

    Energy Technology Data Exchange (ETDEWEB)

    Hao, Ming; Wang, Yanli, E-mail: ywang@ncbi.nlm.nih.gov; Bryant, Stephen H., E-mail: bryant@ncbi.nlm.nih.gov

    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. - Graphical abstract: Flowchart of the proposed RLS-KF algorithm for drug-target interaction predictions. - Highlights: • A nonlinear kernel fusion algorithm is proposed to perform drug-target interaction predictions. • Performance can further be improved by using the recalculated kernel. • Top predictions can be validated by experimental data.

  17. A least squares approach to estimating the probability distribution of unobserved data in multiphoton microscopy

    Science.gov (United States)

    Salama, Paul

    2008-02-01

    Multi-photon microscopy has provided biologists with unprecedented opportunities for high resolution imaging deep into tissues. Unfortunately deep tissue multi-photon microscopy images are in general noisy since they are acquired at low photon counts. To aid in the analysis and segmentation of such images it is sometimes necessary to initially enhance the acquired images. One way to enhance an image is to find the maximum a posteriori (MAP) estimate of each pixel comprising an image, which is achieved by finding a constrained least squares estimate of the unknown distribution. In arriving at the distribution it is assumed that the noise is Poisson distributed, the true but unknown pixel values assume a probability mass function over a finite set of non-negative values, and since the observed data also assumes finite values because of low photon counts, the sum of the probabilities of the observed pixel values (obtained from the histogram of the acquired pixel values) is less than one. Experimental results demonstrate that it is possible to closely estimate the unknown probability mass function with these assumptions.

  18. On the equivalence of generalized least-squares approaches to the evaluation of measurement comparisons

    Science.gov (United States)

    Koo, A.; Clare, J. F.

    2012-06-01

    Analysis of CIPM international comparisons is increasingly being carried out using a model-based approach that leads naturally to a generalized least-squares (GLS) solution. While this method offers the advantages of being easier to audit and having general applicability to any form of comparison protocol, there is a lack of consensus over aspects of its implementation. Two significant results are presented that show the equivalence of three differing approaches discussed by or applied in comparisons run by Consultative Committees of the CIPM. Both results depend on a mathematical condition equivalent to the requirement that any two artefacts in the comparison are linked through a sequence of measurements of overlapping pairs of artefacts. The first result is that a GLS estimator excluding all sources of error common to all measurements of a participant is equal to the GLS estimator incorporating all sources of error, including those associated with any bias in the standards or procedures of the measuring laboratory. The second result identifies the component of uncertainty in the estimate of bias that arises from possible systematic effects in the participants' measurement standards and procedures. The expression so obtained is a generalization of an expression previously published for a one-artefact comparison with no inter-participant correlations, to one for a comparison comprising any number of repeat measurements of multiple artefacts and allowing for inter-laboratory correlations.

  19. A bifurcation identifier for IV-OCT using orthogonal least squares and supervised machine learning.

    Science.gov (United States)

    Macedo, Maysa M G; Guimarães, Welingson V N; Galon, Micheli Z; Takimura, Celso K; Lemos, Pedro A; Gutierrez, Marco Antonio

    2015-12-01

    Intravascular optical coherence tomography (IV-OCT) is an in-vivo imaging modality based on the intravascular introduction of a catheter which provides a view of the inner wall of blood vessels with a spatial resolution of 10-20 μm. Recent studies in IV-OCT have demonstrated the importance of the bifurcation regions. Therefore, the development of an automated tool to classify hundreds of coronary OCT frames as bifurcation or nonbifurcation can be an important step to improve automated methods for atherosclerotic plaques quantification, stent analysis and co-registration between different modalities. This paper describes a fully automated method to identify IV-OCT frames in bifurcation regions. The method is divided into lumen detection; feature extraction; and classification, providing a lumen area quantification, geometrical features of the cross-sectional lumen and labeled slices. This classification method is a combination of supervised machine learning algorithms and feature selection using orthogonal least squares methods. Training and tests were performed in sets with a maximum of 1460 human coronary OCT frames. The lumen segmentation achieved a mean difference of lumen area of 0.11 mm(2) compared with manual segmentation, and the AdaBoost classifier presented the best result reaching a F-measure score of 97.5% using 104 features. Copyright © 2015 Elsevier Ltd. All rights reserved.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

    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. - Graphical abstract: Flowchart of the proposed RLS-KF algorithm for drug-target interaction predictions. - Highlights: • A nonlinear kernel fusion algorithm is proposed to perform drug-target interaction predictions. • Performance can further be improved by using the recalculated kernel. • Top predictions can be validated by experimental data.

  1. Prediction of Placental Barrier Permeability: A Model Based on Partial Least Squares Variable Selection Procedure

    Directory of Open Access Journals (Sweden)

    Yong-Hong Zhang

    2015-05-01

    Full Text Available Assessing the human placental barrier permeability of drugs is very important to guarantee drug safety during pregnancy. Quantitative structure–activity relationship (QSAR method was used as an effective assessing tool for the placental transfer study of drugs, while in vitro human placental perfusion is the most widely used method. In this study, the partial least squares (PLS variable selection and modeling procedure was used to pick out optimal descriptors from a pool of 620 descriptors of 65 compounds and to simultaneously develop a QSAR model between the descriptors and the placental barrier permeability expressed by the clearance indices (CI. The model was subjected to internal validation by cross-validation and y-randomization and to external validation by predicting CI values of 19 compounds. It was shown that the model developed is robust and has a good predictive potential (r2 = 0.9064, RMSE = 0.09, q2 = 0.7323, rp2 = 0.7656, RMSP = 0.14. The mechanistic interpretation of the final model was given by the high variable importance in projection values of descriptors. Using PLS procedure, we can rapidly and effectively select optimal descriptors and thus construct a model with good stability and predictability. This analysis can provide an effective tool for the high-throughput screening of the placental barrier permeability of drugs.

  2. Galerkin v. least-squares Petrov–Galerkin projection in nonlinear model reduction

    International Nuclear Information System (INIS)

    Carlberg, Kevin Thomas; Barone, Matthew F.; Antil, Harbir

    2016-01-01

    Least-squares Petrov–Galerkin (LSPG) model-reduction techniques such as the Gauss–Newton with Approximated Tensors (GNAT) method have shown promise, as they have generated stable, accurate solutions for large-scale turbulent, compressible flow problems where standard Galerkin techniques have failed. Furthermore, there has been limited comparative analysis of the two approaches. This is due in part to difficulties arising from the fact that Galerkin techniques perform optimal projection associated with residual minimization at the time-continuous level, while LSPG techniques do so at the time-discrete level. This work provides a detailed theoretical and computational comparison of the two techniques for two common classes of time integrators: linear multistep schemes and Runge–Kutta schemes. We present a number of new findings, including conditions under which the LSPG ROM has a time-continuous representation, conditions under which the two techniques are equivalent, and time-discrete error bounds for the two approaches. Perhaps most surprisingly, we demonstrate both theoretically and computationally that decreasing the time step does not necessarily decrease the error for the LSPG ROM; instead, the time step should be ‘matched’ to the spectral content of the reduced basis. In numerical experiments carried out on a turbulent compressible-flow problem with over one million unknowns, we show that increasing the time step to an intermediate value decreases both the error and the simulation time of the LSPG reduced-order model by an order of magnitude.

  3. Enhanced least squares Monte Carlo method for real-time decision optimizations for evolving natural hazards

    DEFF Research Database (Denmark)

    Anders, Annett; Nishijima, Kazuyoshi

    The present paper aims at enhancing a solution approach proposed by Anders & Nishijima (2011) to real-time decision problems in civil engineering. The approach takes basis in the Least Squares Monte Carlo method (LSM) originally proposed by Longstaff & Schwartz (2001) for computing American option...... prices. In Anders & Nishijima (2011) the LSM is adapted for a real-time operational decision problem; however it is found that further improvement is required in regard to the computational efficiency, in order to facilitate it for practice. This is the focus in the present paper. The idea behind...... the improvement of the computational efficiency is to “best utilize” the least squares method; i.e. least squares method is applied for estimating the expected utility for terminal decisions, conditional on realizations of underlying random phenomena at respective times in a parametric way. The implementation...

  4. The Total Least Squares Problem in AX approximate to B: A New Classification with the Relationship to the Classical Works

    Czech Academy of Sciences Publication Activity Database

    Hnětynková, I.; Plešinger, Martin; Sima, D.M.; Strakoš, Z.; Huffel van, S.

    2011-01-01

    Roč. 32, č. 3 (2011), s. 748-770 ISSN 0895-4798 R&D Projects: GA AV ČR IAA100300802 Grant - others:GA ČR(CZ) GA201/09/0917 Program:GA Institutional research plan: CEZ:AV0Z10300504 Keywords : total least squares * multiple right-hand sides * linear approximation problems * orthogonally invariant problems * orthogonal regression * errors-in-variables modeling Subject RIV: BA - General Mathematics Impact factor: 1.368, year: 2011

  5. Real time flaw detection and characterization in tube through partial least squares and SVR: Application to eddy current testing

    Science.gov (United States)

    Ahmed, Shamim; Miorelli, Roberto; Calmon, Pierre; Anselmi, Nicola; Salucci, Marco

    2018-04-01

    This paper describes Learning-By-Examples (LBE) technique for performing quasi real time flaw localization and characterization within a conductive tube based on Eddy Current Testing (ECT) signals. Within the framework of LBE, the combination of full-factorial (i.e., GRID) sampling and Partial Least Squares (PLS) feature extraction (i.e., GRID-PLS) techniques are applied for generating a suitable training set in offine phase. Support Vector Regression (SVR) is utilized for model development and inversion during offine and online phases, respectively. The performance and robustness of the proposed GIRD-PLS/SVR strategy on noisy test set is evaluated and compared with standard GRID/SVR approach.

  6. Track Circuit Fault Diagnosis Method based on Least Squares Support Vector

    Science.gov (United States)

    Cao, Yan; Sun, Fengru

    2018-01-01

    In order to improve the troubleshooting efficiency and accuracy of the track circuit, track circuit fault diagnosis method was researched. Firstly, the least squares support vector machine was applied to design the multi-fault classifier of the track circuit, and then the measured track data as training samples was used to verify the feasibility of the methods. Finally, the results based on BP neural network fault diagnosis methods and the methods used in this paper were compared. Results shows that the track fault classifier based on least squares support vector machine can effectively achieve the five track circuit fault diagnosis with less computing time.

  7. A Hybrid Least Square Support Vector Machine Model with Parameters Optimization for Stock Forecasting

    Directory of Open Access Journals (Sweden)

    Jian Chai

    2015-01-01

    Full Text Available This paper proposes an EMD-LSSVM (empirical mode decomposition least squares support vector machine model to analyze the CSI 300 index. A WD-LSSVM (wavelet denoising least squares support machine is also proposed as a benchmark to compare with the performance of EMD-LSSVM. Since parameters selection is vital to the performance of the model, different optimization methods are used, including simplex, GS (grid search, PSO (particle swarm optimization, and GA (genetic algorithm. Experimental results show that the EMD-LSSVM model with GS algorithm outperforms other methods in predicting stock market movement direction.

  8. New model for prediction binary mixture of antihistamine decongestant using artificial neural networks and least squares support vector machine by spectrophotometry method

    Science.gov (United States)

    Mofavvaz, Shirin; Sohrabi, Mahmoud Reza; Nezamzadeh-Ejhieh, Alireza

    2017-07-01

    In the present study, artificial neural networks (ANNs) and least squares support vector machines (LS-SVM) as intelligent methods based on absorption spectra in the range of 230-300 nm have been used for determination of antihistamine decongestant contents. In the first step, one type of network (feed-forward back-propagation) from the artificial neural network with two different training algorithms, Levenberg-Marquardt (LM) and gradient descent with momentum and adaptive learning rate back-propagation (GDX) algorithm, were employed and their performance was evaluated. The performance of the LM algorithm was better than the GDX algorithm. In the second one, the radial basis network was utilized and results compared with the previous network. In the last one, the other intelligent method named least squares support vector machine was proposed to construct the antihistamine decongestant prediction model and the results were compared with two of the aforementioned networks. The values of the statistical parameters mean square error (MSE), Regression coefficient (R2), correlation coefficient (r) and also mean recovery (%), relative standard deviation (RSD) used for selecting the best model between these methods. Moreover, the proposed methods were compared to the high- performance liquid chromatography (HPLC) as a reference method. One way analysis of variance (ANOVA) test at the 95% confidence level applied to the comparison results of suggested and reference methods that there were no significant differences between them.

  9. Bayesian logistic regression analysis

    NARCIS (Netherlands)

    Van Erp, H.R.N.; Van Gelder, P.H.A.J.M.

    2012-01-01

    In this paper we present a Bayesian logistic regression analysis. It is found that if one wishes to derive the posterior distribution of the probability of some event, then, together with the traditional Bayes Theorem and the integrating out of nuissance parameters, the Jacobian transformation is an

  10. Linear Regression Analysis

    CERN Document Server

    Seber, George A F

    2012-01-01

    Concise, mathematically clear, and comprehensive treatment of the subject.* Expanded coverage of diagnostics and methods of model fitting.* Requires no specialized knowledge beyond a good grasp of matrix algebra and some acquaintance with straight-line regression and simple analysis of variance models.* More than 200 problems throughout the book plus outline solutions for the exercises.* This revision has been extensively class-tested.

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

    Science.gov (United States)

    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…

  12. Least-squares approximation of an improper correlation matrix by a proper one

    NARCIS (Netherlands)

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

    1989-01-01

    An algorithm is presented for the best least-squares fitting correlation matrix approximating a given missing value or improper correlation matrix. The proposed algorithm is based upon a solution for Mosier's oblique Procrustes rotation problem offered by ten Berge and Nevels. A necessary and

  13. Gauss’s, Cholesky’s and Banachiewicz’s Contributions to Least Squares

    DEFF Research Database (Denmark)

    Gustavson, Fred G.; Wasniewski, Jerzy

    This paper describes historically Gauss’s contributions to the area of Least Squares. Also mentioned are Cholesky’s and Banachiewicz’s contributions to linear algebra. The material given is backup information to a Tutorial given at PPAM 2011 to honor Cholesky on the hundred anniversary of his...

  14. Error propagation of partial least squares for parameters optimization in NIR modeling.

    Science.gov (United States)

    Du, Chenzhao; Dai, Shengyun; Qiao, Yanjiang; Wu, Zhisheng

    2018-03-05

    A novel methodology is proposed to determine the error propagation of partial least-square (PLS) for parameters optimization in near-infrared (NIR) modeling. The parameters include spectral pretreatment, latent variables and variable selection. In this paper, an open source dataset (corn) and a complicated dataset (Gardenia) were used to establish PLS models under different modeling parameters. And error propagation of modeling parameters for water quantity in corn and geniposide quantity in Gardenia were presented by both type І and type II error. For example, when variable importance in the projection (VIP), interval partial least square (iPLS) and backward interval partial least square (BiPLS) variable selection algorithms were used for geniposide in Gardenia, compared with synergy interval partial least squares (SiPLS), the error weight varied from 5% to 65%, 55% and 15%. The results demonstrated how and what extent the different modeling parameters affect error propagation of PLS for parameters optimization in NIR modeling. The larger the error weight, the worse the model. Finally, our trials finished a powerful process in developing robust PLS models for corn and Gardenia under the optimal modeling parameters. Furthermore, it could provide a significant guidance for the selection of modeling parameters of other multivariate calibration models. Copyright © 2017. Published by Elsevier B.V.

  15. Discrete least squares polynomial approximation with random evaluations − application to parametric and stochastic elliptic PDEs

    KAUST Repository

    Chkifa, Abdellah; Cohen, Albert; Migliorati, Giovanni; Nobile, Fabio; Tempone, Raul

    2015-01-01

    shown that in the univariate case, the least-squares method is quasi-optimal in expectation in [A. Cohen, M A. Davenport and D. Leviatan. Found. Comput. Math. 13 (2013) 819–834] and in probability in [G. Migliorati, F. Nobile, E. von Schwerin, R. Tempone

  16. Discrete least squares polynomial approximation with random evaluations - application to PDEs with Random parameters

    KAUST Repository

    Nobile, Fabio

    2015-01-01

    the parameter-to-solution map u(y) from random noise-free or noisy observations in random points by discrete least squares on polynomial spaces. The noise-free case is relevant whenever the technique is used to construct metamodels, based on polynomial

  17. Error propagation of partial least squares for parameters optimization in NIR modeling

    Science.gov (United States)

    Du, Chenzhao; Dai, Shengyun; Qiao, Yanjiang; Wu, Zhisheng

    2018-03-01

    A novel methodology is proposed to determine the error propagation of partial least-square (PLS) for parameters optimization in near-infrared (NIR) modeling. The parameters include spectral pretreatment, latent variables and variable selection. In this paper, an open source dataset (corn) and a complicated dataset (Gardenia) were used to establish PLS models under different modeling parameters. And error propagation of modeling parameters for water quantity in corn and geniposide quantity in Gardenia were presented by both type І and type II error. For example, when variable importance in the projection (VIP), interval partial least square (iPLS) and backward interval partial least square (BiPLS) variable selection algorithms were used for geniposide in Gardenia, compared with synergy interval partial least squares (SiPLS), the error weight varied from 5% to 65%, 55% and 15%. The results demonstrated how and what extent the different modeling parameters affect error propagation of PLS for parameters optimization in NIR modeling. The larger the error weight, the worse the model. Finally, our trials finished a powerful process in developing robust PLS models for corn and Gardenia under the optimal modeling parameters. Furthermore, it could provide a significant guidance for the selection of modeling parameters of other multivariate calibration models.

  18. A rigid-body least-squares program with angular and translation scan facilities

    CERN Document Server

    Kutschabsky, L

    1981-01-01

    The described computer program, written in CERN Fortran, is designed to enlarge the convergence radius of the rigid-body least-squares method by allowing a stepwise change of the angular and/or translational parameters within a chosen range. (6 refs).

  19. Medium Band Least Squares Estimation of Fractional Cointegration in the Presence of Low-Frequency Contamination

    DEFF Research Database (Denmark)

    Christensen, Bent Jesper; Varneskov, Rasmus T.

    band least squares (MBLS) estimator uses sample dependent trimming of frequencies in the vicinity of the origin to account for such contamination. Consistency and asymptotic normality of the MBLS estimator are established, a feasible inference procedure is proposed, and rigorous tools for assessing...

  20. Least square fitting of low resolution gamma ray spectra with cubic B-spline basis functions

    International Nuclear Information System (INIS)

    Zhu Menghua; Liu Lianggang; Qi Dongxu; You Zhong; Xu Aoao

    2009-01-01

    In this paper, the least square fitting method with the cubic B-spline basis functions is derived to reduce the influence of statistical fluctuations in the gamma ray spectra. The derived procedure is simple and automatic. The results show that this method is better than the convolution method with a sufficient reduction of statistical fluctuation. (authors)

  1. Influence of the least-squares phase on optical vortices in strongly scintillated beams

    CSIR Research Space (South Africa)

    Chen, M

    2009-06-01

    Full Text Available , the average total number of vortices is reduced further. However, the reduction becomes smaller for each succes- sive step. This indicates that the ability of getting rid of optical vortices by removing the least-squares phase becomes progressively less...

  2. Convergence of Inner-Iteration GMRES Methods for Rank-Deficient Least Squares Problems

    Czech Academy of Sciences Publication Activity Database

    Morikuni, Keiichi; Hayami, K.

    2015-01-01

    Roč. 36, č. 1 (2015), s. 225-250 ISSN 0895-4798 Institutional support: RVO:67985807 Keywords : least squares problem * iterative methods * preconditioner * inner-outer iteration * GMRES method * stationary iterative method * rank-deficient problem Subject RIV: BA - General Mathematics Impact factor: 1.883, year: 2015

  3. Spectral mimetic least-squares method for div-curl systems

    NARCIS (Netherlands)

    Gerritsma, Marc; Palha, Artur; Lirkov, I.; Margenov, S.

    2018-01-01

    In this paper the spectral mimetic least-squares method is applied to a two-dimensional div-curl system. A test problem is solved on orthogonal and curvilinear meshes and both h- and p-convergence results are presented. The resulting solutions will be pointwise divergence-free for these test

  4. Stable Galerkin versus equal-order Galerkin least-squares elements for the stokes flow problem

    International Nuclear Information System (INIS)

    Franca, L.P.; Frey, S.L.; Sampaio, R.

    1989-11-01

    Numerical experiments are performed for the stokes flow problem employing a stable Galerkin method and a Galerkin/Least-squares method with equal-order elements. Error estimates for the methods tested herein are reviewed. The numerical results presented attest the good stability properties of all methods examined herein. (A.C.A.S.) [pt

  5. Small-kernel constrained-least-squares restoration of sampled image data

    Science.gov (United States)

    Hazra, Rajeeb; Park, Stephen K.

    1992-10-01

    Constrained least-squares image restoration, first proposed by Hunt twenty years ago, is a linear image restoration technique in which the restoration filter is derived by maximizing the smoothness of the restored image while satisfying a fidelity constraint related to how well the restored image matches the actual data. The traditional derivation and implementation of the constrained least-squares restoration filter is based on an incomplete discrete/discrete system model which does not account for the effects of spatial sampling and image reconstruction. For many imaging systems, these effects are significant and should not be ignored. In a recent paper Park demonstrated that a derivation of the Wiener filter based on the incomplete discrete/discrete model can be extended to a more comprehensive end-to-end, continuous/discrete/continuous model. In a similar way, in this paper, we show that a derivation of the constrained least-squares filter based on the discrete/discrete model can also be extended to this more comprehensive continuous/discrete/continuous model and, by so doing, an improved restoration filter is derived. Building on previous work by Reichenbach and Park for the Wiener filter, we also show that this improved constrained least-squares restoration filter can be efficiently implemented as a small-kernel convolution in the spatial domain.

  6. Bubble-Enriched Least-Squares Finite Element Method for Transient Advective Transport

    Directory of Open Access Journals (Sweden)

    Rajeev Kumar

    2008-01-01

    Full Text Available The least-squares finite element method (LSFEM has received increasing attention in recent years due to advantages over the Galerkin finite element method (GFEM. The method leads to a minimization problem in the L2-norm and thus results in a symmetric and positive definite matrix, even for first-order differential equations. In addition, the method contains an implicit streamline upwinding mechanism that prevents the appearance of oscillations that are characteristic of the Galerkin method. Thus, the least-squares approach does not require explicit stabilization and the associated stabilization parameters required by the Galerkin method. A new approach, the bubble enriched least-squares finite element method (BELSFEM, is presented and compared with the classical LSFEM. The BELSFEM requires a space-time element formulation and employs bubble functions in space and time to increase the accuracy of the finite element solution without degrading computational performance. We apply the BELSFEM and classical least-squares finite element methods to benchmark problems for 1D and 2D linear transport. The accuracy and performance are compared.

  7. On Solution of Total Least Squares Problems with Multiple Right-hand Sides

    Czech Academy of Sciences Publication Activity Database

    Hnětynková, I.; Plešinger, Martin; Strakoš, Zdeněk

    2008-01-01

    Roč. 8, č. 1 (2008), s. 10815-10816 ISSN 1617-7061 R&D Projects: GA AV ČR IAA100300802 Institutional research plan: CEZ:AV0Z10300504 Keywords : total least squares problem * multiple right-hand sides * linear approximation problem Subject RIV: BA - General Mathematics

  8. On the use of a penalized least squares method to process kinematic full-field measurements

    International Nuclear Information System (INIS)

    Moulart, Raphaël; Rotinat, René

    2014-01-01

    This work is aimed at exploring the performances of an alternative procedure to smooth and differentiate full-field displacement measurements. After recalling the strategies currently used by the experimental mechanics community, a short overview of the available smoothing algorithms is drawn up and the requirements that such an algorithm has to fulfil to be applicable to process kinematic measurements are listed. A comparative study of the chosen algorithm is performed including the 2D penalized least squares method and two other commonly implemented strategies. The results obtained by penalized least squares are comparable in terms of quality to those produced by the two other algorithms, while the penalized least squares method appears to be the fastest and the most flexible. Unlike both the other considered methods, it is possible with penalized least squares to automatically choose the parameter governing the amount of smoothing to apply. Unfortunately, it appears that this automation is not suitable for the proposed application since it does not lead to optimal strain maps. Finally, it is possible with this technique to perform the derivation to obtain strain maps before smoothing them (while the smoothing is normally applied to displacement maps before the differentiation), which can lead in some cases to a more effective reconstruction of the strain fields. (paper)

  9. Multicollinearity and Regression Analysis

    Science.gov (United States)

    Daoud, Jamal I.

    2017-12-01

    In regression analysis it is obvious to have a correlation between the response and predictor(s), but having correlation among predictors is something undesired. The number of predictors included in the regression model depends on many factors among which, historical data, experience, etc. At the end selection of most important predictors is something objective due to the researcher. Multicollinearity is a phenomena when two or more predictors are correlated, if this happens, the standard error of the coefficients will increase [8]. Increased standard errors means that the coefficients for some or all independent variables may be found to be significantly different from In other words, by overinflating the standard errors, multicollinearity makes some variables statistically insignificant when they should be significant. In this paper we focus on the multicollinearity, reasons and consequences on the reliability of the regression model.

  10. An adaptive least-squares global sensitivity method and application to a plasma-coupled combustion prediction with parametric correlation

    Science.gov (United States)

    Tang, Kunkun; Massa, Luca; Wang, Jonathan; Freund, Jonathan B.

    2018-05-01

    We introduce an efficient non-intrusive surrogate-based methodology for global sensitivity analysis and uncertainty quantification. Modified covariance-based sensitivity indices (mCov-SI) are defined for outputs that reflect correlated effects. The overall approach is applied to simulations of a complex plasma-coupled combustion system with disparate uncertain parameters in sub-models for chemical kinetics and a laser-induced breakdown ignition seed. The surrogate is based on an Analysis of Variance (ANOVA) expansion, such as widely used in statistics, with orthogonal polynomials representing the ANOVA subspaces and a polynomial dimensional decomposition (PDD) representing its multi-dimensional components. The coefficients of the PDD expansion are obtained using a least-squares regression, which both avoids the direct computation of high-dimensional integrals and affords an attractive flexibility in choosing sampling points. This facilitates importance sampling using a Bayesian calibrated posterior distribution, which is fast and thus particularly advantageous in common practical cases, such as our large-scale demonstration, for which the asymptotic convergence properties of polynomial expansions cannot be realized due to computation expense. Effort, instead, is focused on efficient finite-resolution sampling. Standard covariance-based sensitivity indices (Cov-SI) are employed to account for correlation of the uncertain parameters. Magnitude of Cov-SI is unfortunately unbounded, which can produce extremely large indices that limit their utility. Alternatively, mCov-SI are then proposed in order to bound this magnitude ∈ [ 0 , 1 ]. The polynomial expansion is coupled with an adaptive ANOVA strategy to provide an accurate surrogate as the union of several low-dimensional spaces, avoiding the typical computational cost of a high-dimensional expansion. It is also adaptively simplified according to the relative contribution of the different polynomials to the total

  11. Sub-Model Partial Least Squares for Improved Accuracy in Quantitative Laser Induced Breakdown Spectroscopy

    Science.gov (United States)

    Anderson, R. B.; Clegg, S. M.; Frydenvang, J.

    2015-12-01

    One of the primary challenges faced by the ChemCam instrument on the Curiosity Mars rover is developing a regression model that can accurately predict the composition of the wide range of target types encountered (basalts, calcium sulfate, feldspar, oxides, etc.). The original calibration used 69 rock standards to train a partial least squares (PLS) model for each major element. By expanding the suite of calibration samples to >400 targets spanning a wider range of compositions, the accuracy of the model was improved, but some targets with "extreme" compositions (e.g. pure minerals) were still poorly predicted. We have therefore developed a simple method, referred to as "submodel PLS", to improve the performance of PLS across a wide range of target compositions. In addition to generating a "full" (0-100 wt.%) PLS model for the element of interest, we also generate several overlapping submodels (e.g. for SiO2, we generate "low" (0-50 wt.%), "mid" (30-70 wt.%), and "high" (60-100 wt.%) models). The submodels are generally more accurate than the "full" model for samples within their range because they are able to adjust for matrix effects that are specific to that range. To predict the composition of an unknown target, we first predict the composition with the submodels and the "full" model. Then, based on the predicted composition from the "full" model, the appropriate submodel prediction can be used (e.g. if the full model predicts a low composition, use the "low" model result, which is likely to be more accurate). For samples with "full" predictions that occur in a region of overlap between submodels, the submodel predictions are "blended" using a simple linear weighted sum. The submodel PLS method shows improvements in most of the major elements predicted by ChemCam and reduces the occurrence of negative predictions for low wt.% targets. Submodel PLS is currently being used in conjunction with ICA regression for the major element compositions of ChemCam data.

  12. On the multivariate total least-squares approach to empirical coordinate transformations. Three algorithms

    Science.gov (United States)

    Schaffrin, Burkhard; Felus, Yaron A.

    2008-06-01

    The multivariate total least-squares (MTLS) approach aims at estimating a matrix of parameters, Ξ, from a linear model ( Y- E Y = ( X- E X ) · Ξ) that includes an observation matrix, Y, another observation matrix, X, and matrices of randomly distributed errors, E Y and E X . Two special cases of the MTLS approach include the standard multivariate least-squares approach where only the observation matrix, Y, is perturbed by random errors and, on the other hand, the data least-squares approach where only the coefficient matrix X is affected by random errors. In a previous contribution, the authors derived an iterative algorithm to solve the MTLS problem by using the nonlinear Euler-Lagrange conditions. In this contribution, new lemmas are developed to analyze the iterative algorithm, modify it, and compare it with a new ‘closed form’ solution that is based on the singular-value decomposition. For an application, the total least-squares approach is used to estimate the affine transformation parameters that convert cadastral data from the old to the new Israeli datum. Technical aspects of this approach, such as scaling the data and fixing the columns in the coefficient matrix are investigated. This case study illuminates the issue of “symmetry” in the treatment of two sets of coordinates for identical point fields, a topic that had already been emphasized by Teunissen (1989, Festschrift to Torben Krarup, Geodetic Institute Bull no. 58, Copenhagen, Denmark, pp 335-342). The differences between the standard least-squares and the TLS approach are analyzed in terms of the estimated variance component and a first-order approximation of the dispersion matrix of the estimated parameters.

  13. Robust Ultraviolet-Visible (UV-Vis) Partial Least-Squares (PLS) Models for Tannin Quantification in Red Wine.

    Science.gov (United States)

    Aleixandre-Tudo, José Luis; Nieuwoudt, Helené; Aleixandre, José Luis; Du Toit, Wessel J

    2015-02-04

    The validation of ultraviolet-visible (UV-vis) spectroscopy combined with partial least-squares (PLS) regression to quantify red wine tannins is reported. The methylcellulose precipitable (MCP) tannin assay and the bovine serum albumin (BSA) tannin assay were used as reference methods. To take the high variability of wine tannins into account when the calibration models were built, a diverse data set was collected from samples of South African red wines that consisted of 18 different cultivars, from regions spanning the wine grape-growing areas of South Africa with their various sites, climates, and soils, ranging in vintage from 2000 to 2012. A total of 240 wine samples were analyzed, and these were divided into a calibration set (n = 120) and a validation set (n = 120) to evaluate the predictive ability of the models. To test the robustness of the PLS calibration models, the predictive ability of the classifying variables cultivar, vintage year, and experimental versus commercial wines was also tested. In general, the statistics obtained when BSA was used as a reference method were slightly better than those obtained with MCP. Despite this, the MCP tannin assay should also be considered as a valid reference method for developing PLS calibrations. The best calibration statistics for the prediction of new samples were coefficient of correlation (R 2 val) = 0.89, root mean standard error of prediction (RMSEP) = 0.16, and residual predictive deviation (RPD) = 3.49 for MCP and R 2 val = 0.93, RMSEP = 0.08, and RPD = 4.07 for BSA, when only the UV region (260-310 nm) was selected, which also led to a faster analysis time. In addition, a difference in the results obtained when the predictive ability of the classifying variables vintage, cultivar, or commercial versus experimental wines was studied suggests that tannin composition is highly affected by many factors. This study also discusses the correlations in tannin values between the methylcellulose and protein

  14. Robust Least-Squares Support Vector Machine With Minimization of Mean and Variance of Modeling Error.

    Science.gov (United States)

    Lu, Xinjiang; Liu, Wenbo; Zhou, Chuang; Huang, Minghui

    2017-06-13

    The least-squares support vector machine (LS-SVM) is a popular data-driven modeling method and has been successfully applied to a wide range of applications. However, it has some disadvantages, including being ineffective at handling non-Gaussian noise as well as being sensitive to outliers. In this paper, a robust LS-SVM method is proposed and is shown to have more reliable performance when modeling a nonlinear system under conditions where Gaussian or non-Gaussian noise is present. The construction of a new objective function allows for a reduction of the mean of the modeling error as well as the minimization of its variance, and it does not constrain the mean of the modeling error to zero. This differs from the traditional LS-SVM, which uses a worst-case scenario approach in order to minimize the modeling error and constrains the mean of the modeling error to zero. In doing so, the proposed method takes the modeling error distribution information into consideration and is thus less conservative and more robust in regards to random noise. A solving method is then developed in order to determine the optimal parameters for the proposed robust LS-SVM. An additional analysis indicates that the proposed LS-SVM gives a smaller weight to a large-error training sample and a larger weight to a small-error training sample, and is thus more robust than the traditional LS-SVM. The effectiveness of the proposed robust LS-SVM is demonstrated using both artificial and real life cases.

  15. Prediction of CO concentrations based on a hybrid Partial Least Square and Support Vector Machine model

    Science.gov (United States)

    Yeganeh, B.; Motlagh, M. Shafie Pour; Rashidi, Y.; Kamalan, H.

    2012-08-01

    Due to the health impacts caused by exposures to air pollutants in urban areas, monitoring and forecasting of air quality parameters have become popular as an important topic in atmospheric and environmental research today. The knowledge on the dynamics and complexity of air pollutants behavior has made artificial intelligence models as a useful tool for a more accurate pollutant concentration prediction. This paper focuses on an innovative method of daily air pollution prediction using combination of Support Vector Machine (SVM) as predictor and Partial Least Square (PLS) as a data selection tool based on the measured values of CO concentrations. The CO concentrations of Rey monitoring station in the south of Tehran, from Jan. 2007 to Feb. 2011, have been used to test the effectiveness of this method. The hourly CO concentrations have been predicted using the SVM and the hybrid PLS-SVM models. Similarly, daily CO concentrations have been predicted based on the aforementioned four years measured data. Results demonstrated that both models have good prediction ability; however the hybrid PLS-SVM has better accuracy. In the analysis presented in this paper, statistic estimators including relative mean errors, root mean squared errors and the mean absolute relative error have been employed to compare performances of the models. It has been concluded that the errors decrease after size reduction and coefficients of determination increase from 56 to 81% for SVM model to 65-85% for hybrid PLS-SVM model respectively. Also it was found that the hybrid PLS-SVM model required lower computational time than SVM model as expected, hence supporting the more accurate and faster prediction ability of hybrid PLS-SVM model.

  16. Mining for genotype-phenotype relations in Saccharomyces using partial least squares

    Directory of Open Access Journals (Sweden)

    Sæbø Solve

    2011-08-01

    Full Text Available Abstract Background Multivariate approaches are important due to their versatility and applications in many fields as it provides decisive advantages over univariate analysis in many ways. Genome wide association studies are rapidly emerging, but approaches in hand pay less attention to multivariate relation between genotype and phenotype. We introduce a methodology based on a BLAST approach for extracting information from genomic sequences and Soft- Thresholding Partial Least Squares (ST-PLS for mapping genotype-phenotype relations. Results Applying this methodology to an extensive data set for the model yeast Saccharomyces cerevisiae, we found that the relationship between genotype-phenotype involves surprisingly few genes in the sense that an overwhelmingly large fraction of the phenotypic variation can be explained by variation in less than 1% of the full gene reference set containing 5791 genes. These phenotype influencing genes were evolving 20% faster than non-influential genes and were unevenly distributed over cellular functions, with strong enrichments in functions such as cellular respiration and transposition. These genes were also enriched with known paralogs, stop codon variations and copy number variations, suggesting that such molecular adjustments have had a disproportionate influence on Saccharomyces yeasts recent adaptation to environmental changes in its ecological niche. Conclusions BLAST and PLS based multivariate approach derived results that adhere to the known yeast phylogeny and gene ontology and thus verify that the methodology extracts a set of fast evolving genes that capture the phylogeny of the yeast strains. The approach is worth pursuing, and future investigations should be made to improve the computations of genotype signals as well as variable selection procedure within the PLS framework.

  17. Health impact on Economy by Artificial Neural Network and Dynamic Ordinary Least Squares

    Directory of Open Access Journals (Sweden)

    Marziyeh Sadat Safe

    2017-10-01

    Full Text Available Introduction: Achievement of economic growth, as one of the most important macroeconomic variables, depends on the precise understanding of potential routes and the factors affecting on it. The aim of this study was to evaluate the health care sector’s effect on Iran Gross Domestic Product (GDP, as the status of economy. Method: Artificial Neural Network (ANN and Dynamic Ordinary Least Squares (DOLS were performed according to Iran GDP as the output variable and the input variables of life expectancy at birth, under five mortality rates, public health expenditures, the number of doctors and hospital beds during 1961-2012 in Iran. Data were collected from the Statistical Center of Iran, the Central Bank of the Islamic Republic of Iran, the World Health Organization and the World Bank databases. Data management and analysis were performed using Eviewes 7, stata 11 and also Mathlab. MSE, MAE and R2 were calculated to assess and compare the models. Results: One percent reduction in deaths of children under 5-years could improve Iran GDP as much as 1.9%. Additionally, one percent increment in the number of doctors, hospital beds or health expenditure would increase GDP by 0.37%, 0.27% and 0.29%, respectively. Mean Absolute Error (MAE demonstrated the superiority of DOLS in the model estimation. Conclusion: The lack of sufficient considerations and excellent models in the health care sector is the main reason for underestimating the effect of this sector on economy. This limitation leads to neglecting the resource allocation to the health care sector, as the great potential motivation of the economic growth.

  18. Feasibility study on the least square method for fitting non-Gaussian noise data

    Science.gov (United States)

    Xu, Wei; Chen, Wen; Liang, Yingjie

    2018-02-01

    This study is to investigate the feasibility of least square method in fitting non-Gaussian noise data. We add different levels of the two typical non-Gaussian noises, Lévy and stretched Gaussian noises, to exact value of the selected functions including linear equations, polynomial and exponential equations, and the maximum absolute and the mean square errors are calculated for the different cases. Lévy and stretched Gaussian distributions have many applications in fractional and fractal calculus. It is observed that the non-Gaussian noises are less accurately fitted than the Gaussian noise, but the stretched Gaussian cases appear to perform better than the Lévy noise cases. It is stressed that the least-squares method is inapplicable to the non-Gaussian noise cases when the noise level is larger than 5%.

  19. Incoherent dictionary learning for reducing crosstalk noise in least-squares reverse time migration

    Science.gov (United States)

    Wu, Juan; Bai, Min

    2018-05-01

    We propose to apply a novel incoherent dictionary learning (IDL) algorithm for regularizing the least-squares inversion in seismic imaging. The IDL is proposed to overcome the drawback of traditional dictionary learning algorithm in losing partial texture information. Firstly, the noisy image is divided into overlapped image patches, and some random patches are extracted for dictionary learning. Then, we apply the IDL technology to minimize the coherency between atoms during dictionary learning. Finally, the sparse representation problem is solved by a sparse coding algorithm, and image is restored by those sparse coefficients. By reducing the correlation among atoms, it is possible to preserve most of the small-scale features in the image while removing much of the long-wavelength noise. The application of the IDL method to regularization of seismic images from least-squares reverse time migration shows successful performance.

  20. Implementation of the Least-Squares Lattice with Order and Forgetting Factor Estimation for FPGA

    Czech Academy of Sciences Publication Activity Database

    Pohl, Zdeněk; Tichý, Milan; Kadlec, Jiří

    2008-01-01

    Roč. 2008, č. 2008 (2008), s. 1-11 ISSN 1687-6172 R&D Projects: GA MŠk(CZ) 1M0567 EU Projects: European Commission(XE) 027611 - AETHER Program:FP6 Institutional research plan: CEZ:AV0Z10750506 Keywords : DSP * Least-squares lattice * order estimation * exponential forgetting factor estimation * FPGA implementation * scheduling * dynamic reconfiguration * microblaze Subject RIV: IN - Informatics, Computer Science Impact factor: 1.055, year: 2008 http://library.utia.cas.cz/separaty/2008/ZS/pohl-tichy-kadlec-implementation%20of%20the%20least-squares%20lattice%20with%20order%20and%20forgetting%20factor%20estimation%20for%20fpga.pdf

  1. Doppler-shift estimation of flat underwater channel using data-aided least-square approach

    Directory of Open Access Journals (Sweden)

    Weiqiang Pan

    2015-03-01

    Full Text Available In this paper we proposed a dada-aided Doppler estimation method for underwater acoustic communication. The training sequence is non-dedicate, hence it can be designed for Doppler estimation as well as channel equalization. We assume the channel has been equalized and consider only flat-fading channel. First, based on the training symbols the theoretical received sequence is composed. Next the least square principle is applied to build the objective function, which minimizes the error between the composed and the actual received signal. Then an iterative approach is applied to solve the least square problem. The proposed approach involves an outer loop and inner loop, which resolve the channel gain and Doppler coefficient, respectively. The theoretical performance bound, i.e. the Cramer-Rao Lower Bound (CRLB of estimation is also derived. Computer simulations results show that the proposed algorithm achieves the CRLB in medium to high SNR cases.

  2. Least-squares Minimization Approaches to Interpret Total Magnetic Anomalies Due to Spheres

    Science.gov (United States)

    Abdelrahman, E. M.; El-Araby, T. M.; Soliman, K. S.; Essa, K. S.; Abo-Ezz, E. R.

    2007-05-01

    We have developed three different least-squares approaches to determine successively: the depth, magnetic angle, and amplitude coefficient of a buried sphere from a total magnetic anomaly. By defining the anomaly value at the origin and the nearest zero-anomaly distance from the origin on the profile, the problem of depth determination is transformed into the problem of finding a solution of a nonlinear equation of the form f(z)=0. Knowing the depth and applying the least-squares method, the magnetic angle and amplitude coefficient are determined using two simple linear equations. In this way, the depth, magnetic angle, and amplitude coefficient are determined individually from all observed total magnetic data. The method is applied to synthetic examples with and without random errors and tested on a field example from Senegal, West Africa. In all cases, the depth solutions are in good agreement with the actual ones.

  3. Time-Series INSAR: An Integer Least-Squares Approach For Distributed Scatterers

    Science.gov (United States)

    Samiei-Esfahany, Sami; Hanssen, Ramon F.

    2012-01-01

    The objective of this research is to extend the geode- tic mathematical model which was developed for persistent scatterers to a model which can exploit distributed scatterers (DS). The main focus is on the integer least- squares framework, and the main challenge is to include the decorrelation effect in the mathematical model. In order to adapt the integer least-squares mathematical model for DS we altered the model from a single master to a multi-master configuration and introduced the decorrelation effect stochastically. This effect is described in our model by a full covariance matrix. We propose to de- rive this covariance matrix by numerical integration of the (joint) probability distribution function (PDF) of interferometric phases. This PDF is a function of coherence values and can be directly computed from radar data. We show that the use of this model can improve the performance of temporal phase unwrapping of distributed scatterers.

  4. Doppler-shift estimation of flat underwater channel using data-aided least-square approach

    Science.gov (United States)

    Pan, Weiqiang; Liu, Ping; Chen, Fangjiong; Ji, Fei; Feng, Jing

    2015-06-01

    In this paper we proposed a dada-aided Doppler estimation method for underwater acoustic communication. The training sequence is non-dedicate, hence it can be designed for Doppler estimation as well as channel equalization. We assume the channel has been equalized and consider only flat-fading channel. First, based on the training symbols the theoretical received sequence is composed. Next the least square principle is applied to build the objective function, which minimizes the error between the composed and the actual received signal. Then an iterative approach is applied to solve the least square problem. The proposed approach involves an outer loop and inner loop, which resolve the channel gain and Doppler coefficient, respectively. The theoretical performance bound, i.e. the Cramer-Rao Lower Bound (CRLB) of estimation is also derived. Computer simulations results show that the proposed algorithm achieves the CRLB in medium to high SNR cases.

  5. A Least Square-Based Self-Adaptive Localization Method for Wireless Sensor Networks

    Directory of Open Access Journals (Sweden)

    Baoguo Yu

    2016-01-01

    Full Text Available In the wireless sensor network (WSN localization methods based on Received Signal Strength Indicator (RSSI, it is usually required to determine the parameters of the radio signal propagation model before estimating the distance between the anchor node and an unknown node with reference to their communication RSSI value. And finally we use a localization algorithm to estimate the location of the unknown node. However, this localization method, though high in localization accuracy, has weaknesses such as complex working procedure and poor system versatility. Concerning these defects, a self-adaptive WSN localization method based on least square is proposed, which uses the least square criterion to estimate the parameters of radio signal propagation model, which positively reduces the computation amount in the estimation process. The experimental results show that the proposed self-adaptive localization method outputs a high processing efficiency while satisfying the high localization accuracy requirement. Conclusively, the proposed method is of definite practical value.

  6. Newton-Gauss Algorithm of Robust Weighted Total Least Squares Model

    Directory of Open Access Journals (Sweden)

    WANG Bin

    2015-06-01

    Full Text Available Based on the Newton-Gauss iterative algorithm of weighted total least squares (WTLS, a robust WTLS (RWTLS model is presented. The model utilizes the standardized residuals to construct the weight factor function and the square root of the variance component estimator with robustness is obtained by introducing the median method. Therefore, the robustness in both the observation and structure spaces can be simultaneously achieved. To obtain standardized residuals, the linearly approximate cofactor propagation law is employed to derive the expression of the cofactor matrix of WTLS residuals. The iterative calculation steps for RWTLS are also described. The experiment indicates that the model proposed in this paper exhibits satisfactory robustness for gross errors handling problem of WTLS, the obtained parameters have no significant difference with the results of WTLS without gross errors. Therefore, it is superior to the robust weighted total least squares model directly constructed with residuals.

  7. Strong source heat transfer simulations based on a GalerKin/Gradient - least - squares method

    International Nuclear Information System (INIS)

    Franca, L.P.; Carmo, E.G.D. do.

    1989-05-01

    Heat conduction problems with temperature-dependent strong sources are modeled by an equation with a laplacian term, a linear term and a given source distribution term. When the linear-temperature-dependent source term is much larger than the laplacian term, we have a singular perturbation problem. In this case, boundary layers are formed to satisfy the Dirichlet boundary conditions. Although this is an elliptic equation, the standard Galerkin method solution is contaminated by spurious oscillations in the neighborhood of the boundary layers. Herein we employ a Galerkin/Gradient-least-squares method which eliminates all pathological phenomena of the Galerkin method. The method is constructed by adding to the Galerkin method a mesh-dependent term obtained by the least-squares form of the gradient of the Euler-Lagrange equation. Error estimates, numerical simulations in one-and multi-dimensions are given that attest the good stability and accuracy properties of the method [pt

  8. A Generalized Autocovariance Least-Squares Method for Kalman Filter Tuning

    DEFF Research Database (Denmark)

    Åkesson, Bernt Magnus; Jørgensen, John Bagterp; Poulsen, Niels Kjølstad

    2008-01-01

    This paper discusses a method for estimating noise covariances from process data. In linear stochastic state-space representations the true noise covariances are generally unknown in practical applications. Using estimated covariances a Kalman filter can be tuned in order to increase the accuracy...... of the state estimates. There is a linear relationship between covariances and autocovariance. Therefore, the covariance estimation problem can be stated as a least-squares problem, which can be solved as a symmetric semidefinite least-squares problem. This problem is convex and can be solved efficiently...... by interior-point methods. A numerical algorithm for solving the symmetric is able to handle systems with mutually correlated process noise and measurement noise. (c) 2007 Elsevier Ltd. All rights reserved....

  9. Least squares methodology applied to LWR-PV damage dosimetry, experience and expectations

    International Nuclear Information System (INIS)

    Wagschal, J.J.; Broadhead, B.L.; Maerker, R.E.

    1979-01-01

    The development of an advanced methodology for Light Water Reactors (LWR) Pressure Vessel (PV) damage dosimetry applications is the subject of an ongoing EPRI-sponsored research project at ORNL. This methodology includes a generalized least squares approach to a combination of data. The data include measured foil activations, evaluated cross sections and calculated fluxes. The uncertainties associated with the data as well as with the calculational methods are an essential component of this methodology. Activation measurements in two NBS benchmark neutron fields ( 252 Cf ISNF) and in a prototypic reactor field (Oak Ridge Pool Critical Assembly - PCA) are being analyzed using a generalized least squares method. The sensitivity of the results to the representation of the uncertainties (covariances) was carefully checked. Cross element covariances were found to be of utmost importance

  10. Robust anti-synchronization of uncertain chaotic systems based on multiple-kernel least squares support vector machine modeling

    International Nuclear Information System (INIS)

    Chen Qiang; Ren Xuemei; Na Jing

    2011-01-01

    Highlights: Model uncertainty of the system is approximated by multiple-kernel LSSVM. Approximation errors and disturbances are compensated in the controller design. Asymptotical anti-synchronization is achieved with model uncertainty and disturbances. Abstract: In this paper, we propose a robust anti-synchronization scheme based on multiple-kernel least squares support vector machine (MK-LSSVM) modeling for two uncertain chaotic systems. The multiple-kernel regression, which is a linear combination of basic kernels, is designed to approximate system uncertainties by constructing a multiple-kernel Lagrangian function and computing the corresponding regression parameters. Then, a robust feedback control based on MK-LSSVM modeling is presented and an improved update law is employed to estimate the unknown bound of the approximation error. The proposed control scheme can guarantee the asymptotic convergence of the anti-synchronization errors in the presence of system uncertainties and external disturbances. Numerical examples are provided to show the effectiveness of the proposed method.

  11. Moving Least Squares Method for a One-Dimensional Parabolic Inverse Problem

    Directory of Open Access Journals (Sweden)

    Baiyu Wang

    2014-01-01

    Full Text Available This paper investigates the numerical solution of a class of one-dimensional inverse parabolic problems using the moving least squares approximation; the inverse problem is the determination of an unknown source term depending on time. The collocation method is used for solving the equation; some numerical experiments are presented and discussed to illustrate the stability and high efficiency of the method.

  12. Least-squares methods for identifying biochemical regulatory networks from noisy measurements

    Directory of Open Access Journals (Sweden)

    Heslop-Harrison Pat

    2007-01-01

    Full Text Available Abstract Background We consider the problem of identifying the dynamic interactions in biochemical networks from noisy experimental data. Typically, approaches for solving this problem make use of an estimation algorithm such as the well-known linear Least-Squares (LS estimation technique. We demonstrate that when time-series measurements are corrupted by white noise and/or drift noise, more accurate and reliable identification of network interactions can be achieved by employing an estimation algorithm known as Constrained Total Least Squares (CTLS. The Total Least Squares (TLS technique is a generalised least squares method to solve an overdetermined set of equations whose coefficients are noisy. The CTLS is a natural extension of TLS to the case where the noise components of the coefficients are correlated, as is usually the case with time-series measurements of concentrations and expression profiles in gene networks. Results The superior performance of the CTLS method in identifying network interactions is demonstrated on three examples: a genetic network containing four genes, a network describing p53 activity and mdm2 messenger RNA interactions, and a recently proposed kinetic model for interleukin (IL-6 and (IL-12b messenger RNA expression as a function of ATF3 and NF-κB promoter binding. For the first example, the CTLS significantly reduces the errors in the estimation of the Jacobian for the gene network. For the second, the CTLS reduces the errors from the measurements that are corrupted by white noise and the effect of neglected kinetics. For the third, it allows the correct identification, from noisy data, of the negative regulation of (IL-6 and (IL-12b by ATF3. Conclusion The significant improvements in performance demonstrated by the CTLS method under the wide range of conditions tested here, including different levels and types of measurement noise and different numbers of data points, suggests that its application will enable

  13. Seismic time-lapse imaging using Interferometric least-squares migration

    KAUST Repository

    Sinha, Mrinal

    2016-09-06

    One of the problems with 4D surveys is that the environmental conditions change over time so that the experiment is insufficiently repeatable. To mitigate this problem, we propose the use of interferometric least-squares migration (ILSM) to estimate the migration image for the baseline and monitor surveys. Here, a known reflector is used as the reference reflector for ILSM. Results with synthetic and field data show that ILSM can eliminate artifacts caused by non-repeatability in time-lapse surveys.

  14. Comment on "Fringe projection profilometry with nonparallel illumination: a least-squares approach"

    Science.gov (United States)

    Wang, Zhaoyang; Bi, Hongbo

    2006-07-01

    We comment on the recent Letter by Chen and Quan [Opt. Lett.30, 2101 (2005)] in which a least-squares approach was proposed to cope with the nonparallel illumination in fringe projection profilometry. It is noted that the previous mathematical derivations of the fringe pitch and carrier phase functions on the reference plane were incorrect. In addition, we suggest that the variation of carrier phase along the vertical direction should be considered.

  15. Fast Combinatorial Algorithm for the Solution of Linearly Constrained Least Squares Problems

    Science.gov (United States)

    Van Benthem, Mark H.; Keenan, Michael R.

    2008-11-11

    A fast combinatorial algorithm can significantly reduce the computational burden when solving general equality and inequality constrained least squares problems with large numbers of observation vectors. The combinatorial algorithm provides a mathematically rigorous solution and operates at great speed by reorganizing the calculations to take advantage of the combinatorial nature of the problems to be solved. The combinatorial algorithm exploits the structure that exists in large-scale problems in order to minimize the number of arithmetic operations required to obtain a solution.

  16. Prediction of earth rotation parameters based on improved weighted least squares and autoregressive model

    Directory of Open Access Journals (Sweden)

    Sun Zhangzhen

    2012-08-01

    Full Text Available In this paper, an improved weighted least squares (WLS, together with autoregressive (AR model, is proposed to improve prediction accuracy of earth rotation parameters(ERP. Four weighting schemes are developed and the optimal power e for determination of the weight elements is studied. The results show that the improved WLS-AR model can improve the ERP prediction accuracy effectively, and for different prediction intervals of ERP, different weight scheme should be chosen.

  17. Discussion About Nonlinear Time Series Prediction Using Least Squares Support Vector Machine

    International Nuclear Information System (INIS)

    Xu Ruirui; Bian Guoxing; Gao Chenfeng; Chen Tianlun

    2005-01-01

    The least squares support vector machine (LS-SVM) is used to study the nonlinear time series prediction. First, the parameter γ and multi-step prediction capabilities of the LS-SVM network are discussed. Then we employ clustering method in the model to prune the number of the support values. The learning rate and the capabilities of filtering noise for LS-SVM are all greatly improved.

  18. A weak Galerkin least-squares finite element method for div-curl systems

    Science.gov (United States)

    Li, Jichun; Ye, Xiu; Zhang, Shangyou

    2018-06-01

    In this paper, we introduce a weak Galerkin least-squares method for solving div-curl problem. This finite element method leads to a symmetric positive definite system and has the flexibility to work with general meshes such as hybrid mesh, polytopal mesh and mesh with hanging nodes. Error estimates of the finite element solution are derived. The numerical examples demonstrate the robustness and flexibility of the proposed method.

  19. Seismic time-lapse imaging using Interferometric least-squares migration

    KAUST Repository

    Sinha, Mrinal; Schuster, Gerard T.

    2016-01-01

    One of the problems with 4D surveys is that the environmental conditions change over time so that the experiment is insufficiently repeatable. To mitigate this problem, we propose the use of interferometric least-squares migration (ILSM) to estimate the migration image for the baseline and monitor surveys. Here, a known reflector is used as the reference reflector for ILSM. Results with synthetic and field data show that ILSM can eliminate artifacts caused by non-repeatability in time-lapse surveys.

  20. Constrained Balancing of Two Industrial Rotor Systems: Least Squares and Min-Max Approaches

    Directory of Open Access Journals (Sweden)

    Bin Huang

    2009-01-01

    Full Text Available Rotor vibrations caused by rotor mass unbalance distributions are a major source of maintenance problems in high-speed rotating machinery. Minimizing this vibration by balancing under practical constraints is quite important to industry. This paper considers balancing of two large industrial rotor systems by constrained least squares and min-max balancing methods. In current industrial practice, the weighted least squares method has been utilized to minimize rotor vibrations for many years. One of its disadvantages is that it cannot guarantee that the maximum value of vibration is below a specified value. To achieve better balancing performance, the min-max balancing method utilizing the Second Order Cone Programming (SOCP with the maximum correction weight constraint, the maximum residual response constraint as well as the weight splitting constraint has been utilized for effective balancing. The min-max balancing method can guarantee a maximum residual vibration value below an optimum value and is shown by simulation to significantly outperform the weighted least squares method.

  1. A constrained robust least squares approach for contaminant release history identification

    Science.gov (United States)

    Sun, Alexander Y.; Painter, Scott L.; Wittmeyer, Gordon W.

    2006-04-01

    Contaminant source identification is an important type of inverse problem in groundwater modeling and is subject to both data and model uncertainty. Model uncertainty was rarely considered in the previous studies. In this work, a robust framework for solving contaminant source recovery problems is introduced. The contaminant source identification problem is first cast into one of solving uncertain linear equations, where the response matrix is constructed using a superposition technique. The formulation presented here is general and is applicable to any porous media flow and transport solvers. The robust least squares (RLS) estimator, which originated in the field of robust identification, directly accounts for errors arising from model uncertainty and has been shown to significantly reduce the sensitivity of the optimal solution to perturbations in model and data. In this work, a new variant of RLS, the constrained robust least squares (CRLS), is formulated for solving uncertain linear equations. CRLS allows for additional constraints, such as nonnegativity, to be imposed. The performance of CRLS is demonstrated through one- and two-dimensional test problems. When the system is ill-conditioned and uncertain, it is found that CRLS gave much better performance than its classical counterpart, the nonnegative least squares. The source identification framework developed in this work thus constitutes a reliable tool for recovering source release histories in real applications.

  2. Growth kinetics of borided layers: Artificial neural network and least square approaches

    Science.gov (United States)

    Campos, I.; Islas, M.; Ramírez, G.; VillaVelázquez, C.; Mota, C.

    2007-05-01

    The present study evaluates the growth kinetics of the boride layer Fe 2B in AISI 1045 steel, by means of neural networks and the least square techniques. The Fe 2B phase was formed at the material surface using the paste boriding process. The surface boron potential was modified considering different boron paste thicknesses, with exposure times of 2, 4 and 6 h, and treatment temperatures of 1193, 1223 and 1273 K. The neural network and the least square models were set by the layer thickness of Fe 2B phase, and assuming that the growth of the boride layer follows a parabolic law. The reliability of the techniques used is compared with a set of experiments at a temperature of 1223 K with 5 h of treatment time and boron potentials of 2, 3, 4 and 5 mm. The results of the Fe 2B layer thicknesses show a mean error of 5.31% for the neural network and 3.42% for the least square method.

  3. A cross-correlation objective function for least-squares migration and visco-acoustic imaging

    KAUST Repository

    Dutta, Gaurav

    2014-08-05

    Conventional acoustic least-squares migration inverts for a reflectivity image that best matches the amplitudes of the observed data. However, for field data applications, it is not easy to match the recorded amplitudes because of the visco-elastic nature of the earth and inaccuracies in the estimation of source signature and strength at different shot locations. To relax the requirement for strong amplitude matching of least-squares migration, we use a normalized cross-correlation objective function that is only sensitive to the similarity between the predicted and the observed data. Such a normalized cross-correlation objective function is also equivalent to a time-domain phase inversion method where the main emphasis is only on matching the phase of the data rather than the amplitude. Numerical tests on synthetic and field data show that such an objective function can be used as an alternative to visco-acoustic least-squares reverse time migration (Qp-LSRTM) when there is strong attenuation in the subsurface and the estimation of the attenuation parameter Qp is insufficiently accurate.

  4. Penalized Nonlinear Least Squares Estimation of Time-Varying Parameters in Ordinary Differential Equations

    KAUST Repository

    Cao, Jiguo; Huang, Jianhua Z.; Wu, Hulin

    2012-01-01

    Ordinary differential equations (ODEs) are widely used in biomedical research and other scientific areas to model complex dynamic systems. It is an important statistical problem to estimate parameters in ODEs from noisy observations. In this article we propose a method for estimating the time-varying coefficients in an ODE. Our method is a variation of the nonlinear least squares where penalized splines are used to model the functional parameters and the ODE solutions are approximated also using splines. We resort to the implicit function theorem to deal with the nonlinear least squares objective function that is only defined implicitly. The proposed penalized nonlinear least squares method is applied to estimate a HIV dynamic model from a real dataset. Monte Carlo simulations show that the new method can provide much more accurate estimates of functional parameters than the existing two-step local polynomial method which relies on estimation of the derivatives of the state function. Supplemental materials for the article are available online.

  5. A cross-correlation objective function for least-squares migration and visco-acoustic imaging

    KAUST Repository

    Dutta, Gaurav; Sinha, Mrinal; Schuster, Gerard T.

    2014-01-01

    Conventional acoustic least-squares migration inverts for a reflectivity image that best matches the amplitudes of the observed data. However, for field data applications, it is not easy to match the recorded amplitudes because of the visco-elastic nature of the earth and inaccuracies in the estimation of source signature and strength at different shot locations. To relax the requirement for strong amplitude matching of least-squares migration, we use a normalized cross-correlation objective function that is only sensitive to the similarity between the predicted and the observed data. Such a normalized cross-correlation objective function is also equivalent to a time-domain phase inversion method where the main emphasis is only on matching the phase of the data rather than the amplitude. Numerical tests on synthetic and field data show that such an objective function can be used as an alternative to visco-acoustic least-squares reverse time migration (Qp-LSRTM) when there is strong attenuation in the subsurface and the estimation of the attenuation parameter Qp is insufficiently accurate.

  6. Spectral/hp least-squares finite element formulation for the Navier-Stokes equations

    International Nuclear Information System (INIS)

    Pontaza, J.P.; Reddy, J.N.

    2003-01-01

    We consider the application of least-squares finite element models combined with spectral/hp methods for the numerical solution of viscous flow problems. The paper presents the formulation, validation, and application of a spectral/hp algorithm to the numerical solution of the Navier-Stokes equations governing two- and three-dimensional stationary incompressible and low-speed compressible flows. The Navier-Stokes equations are expressed as an equivalent set of first-order equations by introducing vorticity or velocity gradients as additional independent variables and the least-squares method is used to develop the finite element model. High-order element expansions are used to construct the discrete model. The discrete model thus obtained is linearized by Newton's method, resulting in a linear system of equations with a symmetric positive definite coefficient matrix that is solved in a fully coupled manner by a preconditioned conjugate gradient method. Spectral convergence of the L 2 least-squares functional and L 2 error norms is verified using smooth solutions to the two-dimensional stationary Poisson and incompressible Navier-Stokes equations. Numerical results for flow over a backward-facing step, steady flow past a circular cylinder, three-dimensional lid-driven cavity flow, and compressible buoyant flow inside a square enclosure are presented to demonstrate the predictive capability and robustness of the proposed formulation

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

    Science.gov (United States)

    Sen, Symal 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. Kennard-Stone combined with least square support vector machine method for noncontact discriminating human blood species

    Science.gov (United States)

    Zhang, Linna; Li, Gang; Sun, Meixiu; Li, Hongxiao; Wang, Zhennan; Li, Yingxin; Lin, Ling

    2017-11-01

    Identifying whole bloods to be either human or nonhuman is an important responsibility for import-export ports and inspection and quarantine departments. Analytical methods and DNA testing methods are usually destructive. Previous studies demonstrated that visible diffuse reflectance spectroscopy method can realize noncontact human and nonhuman blood discrimination. An appropriate method for calibration set selection was very important for a robust quantitative model. In this paper, Random Selection (RS) method and Kennard-Stone (KS) method was applied in selecting samples for calibration set. Moreover, proper stoichiometry method can be greatly beneficial for improving the performance of classification model or quantification model. Partial Least Square Discrimination Analysis (PLSDA) method was commonly used in identification of blood species with spectroscopy methods. Least Square Support Vector Machine (LSSVM) was proved to be perfect for discrimination analysis. In this research, PLSDA method and LSSVM method was used for human blood discrimination. Compared with the results of PLSDA method, this method could enhance the performance of identified models. The overall results convinced that LSSVM method was more feasible for identifying human and animal blood species, and sufficiently demonstrated LSSVM method was a reliable and robust method for human blood identification, and can be more effective and accurate.

  9. Validating the Galerkin least-squares finite element methods in predicting mixing flows in stirred tank reactors

    International Nuclear Information System (INIS)

    Johnson, K.; Bittorf, K.J.

    2002-01-01

    A novel approach for computer aided modeling and optimizing mixing process has been developed using Galerkin least-squares finite element technology. Computer aided mixing modeling and analysis involves Lagrangian and Eulerian analysis for relative fluid stretching, and energy dissipation concepts for laminar and turbulent flows. High quality, conservative, accurate, fluid velocity, and continuity solutions are required for determining mixing quality. The ORCA Computational Fluid Dynamics (CFD) package, based on a finite element formulation, solves the incompressible Reynolds Averaged Navier Stokes (RANS) equations. Although finite element technology has been well used in areas of heat transfer, solid mechanics, and aerodynamics for years, it has only recently been applied to the area of fluid mixing. ORCA, developed using the Galerkin Least-Squares (GLS) finite element technology, provides another formulation for numerically solving the RANS based and LES based fluid mechanics equations. The ORCA CFD package is validated against two case studies. The first, a free round jet, demonstrates that the CFD code predicts the theoretical velocity decay rate, linear expansion rate, and similarity profile. From proper prediction of fundamental free jet characteristics, confidence can be derived when predicting flows in a stirred tank, as a stirred tank reactor can be considered a series of free jets and wall jets. (author)

  10. Estimating the kinetic parameters of activated sludge storage using weighted non-linear least-squares and accelerating genetic algorithm.

    Science.gov (United States)

    Fang, Fang; Ni, Bing-Jie; Yu, Han-Qing

    2009-06-01

    In this study, weighted non-linear least-squares analysis and accelerating genetic algorithm are integrated to estimate the kinetic parameters of substrate consumption and storage product formation of activated sludge. A storage product formation equation is developed and used to construct the objective function for the determination of its production kinetics. The weighted least-squares analysis is employed to calculate the differences in the storage product concentration between the model predictions and the experimental data as the sum of squared weighted errors. The kinetic parameters for the substrate consumption and the storage product formation are estimated to be the maximum heterotrophic growth rate of 0.121/h, the yield coefficient of 0.44 mg CODX/mg CODS (COD, chemical oxygen demand) and the substrate half saturation constant of 16.9 mg/L, respectively, by minimizing the objective function using a real-coding-based accelerating genetic algorithm. Also, the fraction of substrate electrons diverted to the storage product formation is estimated to be 0.43 mg CODSTO/mg CODS. The validity of our approach is confirmed by the results of independent tests and the kinetic parameter values reported in literature, suggesting that this approach could be useful to evaluate the product formation kinetics of mixed cultures like activated sludge. More importantly, as this integrated approach could estimate the kinetic parameters rapidly and accurately, it could be applied to other biological processes.

  11. Securing a cyber physical system in nuclear power plants using least square approximation and computational geometric approach

    International Nuclear Information System (INIS)

    Gawand, Hemangi Laxman; Bhattacharjee, A. K.; Roy, Kallol

    2017-01-01

    In industrial plants such as nuclear power plants, system operations are performed by embedded controllers orchestrated by Supervisory Control and Data Acquisition (SCADA) software. A targeted attack (also termed a control aware attack) on the controller/SCADA software can lead a control system to operate in an unsafe mode or sometimes to complete shutdown of the plant. Such malware attacks can result in tremendous cost to the organization for recovery, cleanup, and maintenance activity. SCADA systems in operational mode generate huge log files. These files are useful in analysis of the plant behavior and diagnostics during an ongoing attack. However, they are bulky and difficult for manual inspection. Data mining techniques such as least squares approximation and computational methods can be used in the analysis of logs and to take proactive actions when required. This paper explores methodologies and algorithms so as to develop an effective monitoring scheme against control aware cyber attacks. It also explains soft computation techniques such as the computational geometric method and least squares approximation that can be effective in monitor design. This paper provides insights into diagnostic monitoring of its effectiveness by attack simulations on a four-tank model and using computation techniques to diagnose it. Cyber security of instrumentation and control systems used in nuclear power plants is of paramount importance and hence could be a possible target of such applications

  12. Securing a cyber physical system in nuclear power plants using least square approximation and computational geometric approach

    Energy Technology Data Exchange (ETDEWEB)

    Gawand, Hemangi Laxman [Homi Bhabha National Institute, Computer Section, BARC, Mumbai (India); Bhattacharjee, A. K. [Reactor Control Division, BARC, Mumbai (India); Roy, Kallol [BHAVINI, Kalpakkam (India)

    2017-04-15

    In industrial plants such as nuclear power plants, system operations are performed by embedded controllers orchestrated by Supervisory Control and Data Acquisition (SCADA) software. A targeted attack (also termed a control aware attack) on the controller/SCADA software can lead a control system to operate in an unsafe mode or sometimes to complete shutdown of the plant. Such malware attacks can result in tremendous cost to the organization for recovery, cleanup, and maintenance activity. SCADA systems in operational mode generate huge log files. These files are useful in analysis of the plant behavior and diagnostics during an ongoing attack. However, they are bulky and difficult for manual inspection. Data mining techniques such as least squares approximation and computational methods can be used in the analysis of logs and to take proactive actions when required. This paper explores methodologies and algorithms so as to develop an effective monitoring scheme against control aware cyber attacks. It also explains soft computation techniques such as the computational geometric method and least squares approximation that can be effective in monitor design. This paper provides insights into diagnostic monitoring of its effectiveness by attack simulations on a four-tank model and using computation techniques to diagnose it. Cyber security of instrumentation and control systems used in nuclear power plants is of paramount importance and hence could be a possible target of such applications.

  13. Securing a Cyber Physical System in Nuclear Power Plants Using Least Square Approximation and Computational Geometric Approach

    Directory of Open Access Journals (Sweden)

    Hemangi Laxman Gawand

    2017-04-01

    Full Text Available In industrial plants such as nuclear power plants, system operations are performed by embedded controllers orchestrated by Supervisory Control and Data Acquisition (SCADA software. A targeted attack (also termed a control aware attack on the controller/SCADA software can lead a control system to operate in an unsafe mode or sometimes to complete shutdown of the plant. Such malware attacks can result in tremendous cost to the organization for recovery, cleanup, and maintenance activity. SCADA systems in operational mode generate huge log files. These files are useful in analysis of the plant behavior and diagnostics during an ongoing attack. However, they are bulky and difficult for manual inspection. Data mining techniques such as least squares approximation and computational methods can be used in the analysis of logs and to take proactive actions when required. This paper explores methodologies and algorithms so as to develop an effective monitoring scheme against control aware cyber attacks. It also explains soft computation techniques such as the computational geometric method and least squares approximation that can be effective in monitor design. This paper provides insights into diagnostic monitoring of its effectiveness by attack simulations on a four-tank model and using computation techniques to diagnose it. Cyber security of instrumentation and control systems used in nuclear power plants is of paramount importance and hence could be a possible target of such applications.

  14. On structure-exploiting trust-region regularized nonlinear least squares algorithms for neural-network learning.

    Science.gov (United States)

    Mizutani, Eiji; Demmel, James W

    2003-01-01

    This paper briefly introduces our numerical linear algebra approaches for solving structured nonlinear least squares problems arising from 'multiple-output' neural-network (NN) models. Our algorithms feature trust-region regularization, and exploit sparsity of either the 'block-angular' residual Jacobian matrix or the 'block-arrow' Gauss-Newton Hessian (or Fisher information matrix in statistical sense) depending on problem scale so as to render a large class of NN-learning algorithms 'efficient' in both memory and operation costs. Using a relatively large real-world nonlinear regression application, we shall explain algorithmic strengths and weaknesses, analyzing simulation results obtained by both direct and iterative trust-region algorithms with two distinct NN models: 'multilayer perceptrons' (MLP) and 'complementary mixtures of MLP-experts' (or neuro-fuzzy modular networks).

  15. Least Squares Neural Network-Based Wireless E-Nose System Using an SnO₂ Sensor Array.

    Science.gov (United States)

    Shahid, Areej; Choi, Jong-Hyeok; Rana, Abu Ul Hassan Sarwar; Kim, Hyun-Seok

    2018-05-06

    Over the last few decades, the development of the electronic nose (E-nose) for detection and quantification of dangerous and odorless gases, such as methane (CH₄) and carbon monoxide (CO), using an array of SnO₂ gas sensors has attracted considerable attention. This paper addresses sensor cross sensitivity by developing a classifier and estimator using an artificial neural network (ANN) and least squares regression (LSR), respectively. Initially, the ANN was implemented using a feedforward pattern recognition algorithm to learn the collective behavior of an array as the signature of a particular gas. In the second phase, the classified gas was quantified by minimizing the mean square error using LSR. The combined approach produced 98.7% recognition probability, with 95.5 and 94.4% estimated gas concentration accuracies for CH₄ and CO, respectively. The classifier and estimator parameters were deployed in a remote microcontroller for the actualization of a wireless E-nose system.

  16. Multisource least-squares migration of marine streamer and land data with frequency-division encoding

    KAUST Repository

    Huang, Yunsong; Schuster, Gerard T.

    2012-01-01

    Multisource migration of phase-encoded supergathers has shown great promise in reducing the computational cost of conventional migration. The accompanying crosstalk noise, in addition to the migration footprint, can be reduced by least-squares inversion. But the application of this approach to marine streamer data is hampered by the mismatch between the limited number of live traces/shot recorded in the field and the pervasive number of traces generated by the finite-difference modelling method. This leads to a strong mismatch in the misfit function and results in strong artefacts (crosstalk) in the multisource least-squares migration image. To eliminate this noise, we present a frequency-division multiplexing (FDM) strategy with iterative least-squares migration (ILSM) of supergathers. The key idea is, at each ILSM iteration, to assign a unique frequency band to each shot gather. In this case there is no overlap in the crosstalk spectrum of each migrated shot gather m(x, ω i), so the spectral crosstalk product m(x, ω i)m(x, ω j) =δ i, j is zero, unless i=j. Our results in applying this method to 2D marine data for a SEG/EAGE salt model show better resolved images than standard migration computed at about 1/10 th of the cost. Similar results are achieved after applying this method to synthetic data for a 3D SEG/EAGE salt model, except the acquisition geometry is similar to that of a marine OBS survey. Here, the speedup of this method over conventional migration is more than 10. We conclude that multisource migration for a marine geometry can be successfully achieved by a frequency-division encoding strategy, as long as crosstalk-prone sources are segregated in their spectral content. This is both the strength and the potential limitation of this method. © 2012 European Association of Geoscientists & Engineers.

  17. Internal displacement and strain measurement using digital volume correlation: a least-squares framework

    International Nuclear Information System (INIS)

    Pan, Bing; Wu, Dafang; Wang, Zhaoyang

    2012-01-01

    As a novel tool for quantitative 3D internal deformation measurement throughout the interior of a material or tissue, digital volume correlation (DVC) has increasingly gained attention and application in the fields of experimental mechanics, material research and biomedical engineering. However, the practical implementation of DVC involves important challenges such as implementation complexity, calculation accuracy and computational efficiency. In this paper, a least-squares framework is presented for 3D internal displacement and strain field measurement using DVC. The proposed DVC combines a practical linear-intensity-change model with an easy-to-implement iterative least-squares (ILS) algorithm to retrieve 3D internal displacement vector field with sub-voxel accuracy. Because the linear-intensity-change model is capable of accounting for both the possible intensity changes and the relative geometric transform of the target subvolume, the presented DVC thus provides the highest sub-voxel registration accuracy and widest applicability. Furthermore, as the ILS algorithm uses only first-order spatial derivatives of the deformed volumetric image, the developed DVC thus significantly reduces computational complexity. To further extract 3D strain distributions from the 3D discrete displacement vectors obtained by the ILS algorithm, the presented DVC employs a pointwise least-squares algorithm to estimate the strain components for each measurement point. Computer-simulated volume images with controlled displacements are employed to investigate the performance of the proposed DVC method in terms of mean bias error and standard deviation error. Results reveal that the present technique is capable of providing accurate measurements in an easy-to-implement manner, and can be applied to practical 3D internal displacement and strain calculation. (paper)

  18. Multisource least-squares migration of marine streamer and land data with frequency-division encoding

    KAUST Repository

    Huang, Yunsong

    2012-05-22

    Multisource migration of phase-encoded supergathers has shown great promise in reducing the computational cost of conventional migration. The accompanying crosstalk noise, in addition to the migration footprint, can be reduced by least-squares inversion. But the application of this approach to marine streamer data is hampered by the mismatch between the limited number of live traces/shot recorded in the field and the pervasive number of traces generated by the finite-difference modelling method. This leads to a strong mismatch in the misfit function and results in strong artefacts (crosstalk) in the multisource least-squares migration image. To eliminate this noise, we present a frequency-division multiplexing (FDM) strategy with iterative least-squares migration (ILSM) of supergathers. The key idea is, at each ILSM iteration, to assign a unique frequency band to each shot gather. In this case there is no overlap in the crosstalk spectrum of each migrated shot gather m(x, ω i), so the spectral crosstalk product m(x, ω i)m(x, ω j) =δ i, j is zero, unless i=j. Our results in applying this method to 2D marine data for a SEG/EAGE salt model show better resolved images than standard migration computed at about 1/10 th of the cost. Similar results are achieved after applying this method to synthetic data for a 3D SEG/EAGE salt model, except the acquisition geometry is similar to that of a marine OBS survey. Here, the speedup of this method over conventional migration is more than 10. We conclude that multisource migration for a marine geometry can be successfully achieved by a frequency-division encoding strategy, as long as crosstalk-prone sources are segregated in their spectral content. This is both the strength and the potential limitation of this method. © 2012 European Association of Geoscientists & Engineers.

  19. Understanding logistic regression analysis

    OpenAIRE

    Sperandei, Sandro

    2014-01-01

    Logistic regression is used to obtain odds ratio in the presence of more than one explanatory variable. The procedure is quite similar to multiple linear regression, with the exception that the response variable is binomial. The result is the impact of each variable on the odds ratio of the observed event of interest. The main advantage is to avoid confounding effects by analyzing the association of all variables together. In this article, we explain the logistic regression procedure using ex...

  20. Small-kernel, constrained least-squares restoration of sampled image data

    Science.gov (United States)

    Hazra, Rajeeb; Park, Stephen K.

    1992-01-01

    Following the work of Park (1989), who extended a derivation of the Wiener filter based on the incomplete discrete/discrete model to a more comprehensive end-to-end continuous/discrete/continuous model, it is shown that a derivation of the constrained least-squares (CLS) filter based on the discrete/discrete model can also be extended to this more comprehensive continuous/discrete/continuous model. This results in an improved CLS restoration filter, which can be efficiently implemented as a small-kernel convolution in the spatial domain.