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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Verdoolaege, G., E-mail: geert.verdoolaege@ugent.be; Laboratory for Plasma Physics, Royal Military Academy, B-1000 Brussels; Shabbir, A.

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 standardmore » least squares.« less

Evaluation of the Bitterness of Traditional Chinese Medicines using an E-Tongue Coupled with a Robust Partial Least Squares Regression Method

PubMed Central

Lin, Zhaozhou; Zhang, Qiao; Liu, Ruixin; Gao, Xiaojie; Zhang, Lu; Kang, Bingya; Shi, Junhan; Wu, Zidan; Gui, Xinjing; Li, Xuelin

2016-01-01

To accurately, safely, and efficiently evaluate the bitterness of Traditional Chinese Medicines (TCMs), a robust predictor was developed using robust partial least squares (RPLS) regression method based on data obtained from an electronic tongue (e-tongue) system. The data quality was verified by the Grubb’s test. Moreover, potential outliers were detected based on both the standardized residual and score distance calculated for each sample. The performance of RPLS on the dataset before and after outlier detection was compared to other state-of-the-art methods including multivariate linear regression, least squares support vector machine, and the plain partial least squares regression. Both R2 and root-mean-squares error (RMSE) of cross-validation (CV) were recorded for each model. With four latent variables, a robust RMSECV value of 0.3916 with bitterness values ranging from 0.63 to 4.78 were obtained for the RPLS model that was constructed based on the dataset including outliers. Meanwhile, the RMSECV, which was calculated using the models constructed by other methods, was larger than that of the RPLS model. After six outliers were excluded, the performance of all benchmark methods markedly improved, but the difference between the RPLS model constructed before and after outlier exclusion was negligible. In conclusion, the bitterness of TCM decoctions can be accurately evaluated with the RPLS model constructed using e-tongue data. PMID:26821026

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

NASA Astrophysics Data System (ADS)

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.

Methods for estimating annual exceedance probability discharges for streams in Arkansas, based on data through water year 2013

USGS Publications Warehouse

Wagner, Daniel M.; Krieger, Joshua D.; Veilleux, Andrea G.

2016-08-04

In 2013, the U.S. Geological Survey initiated a study to update regional skew, annual exceedance probability discharges, and regional regression equations used to estimate annual exceedance probability discharges for ungaged locations on streams in the study area with the use of recent geospatial data, new analytical methods, and available annual peak-discharge data through the 2013 water year. An analysis of regional skew using Bayesian weighted least-squares/Bayesian generalized-least squares regression was performed for Arkansas, Louisiana, and parts of Missouri and Oklahoma. The newly developed constant regional skew of -0.17 was used in the computation of annual exceedance probability discharges for 281 streamgages used in the regional regression analysis. Based on analysis of covariance, four flood regions were identified for use in the generation of regional regression models. Thirty-nine basin characteristics were considered as potential explanatory variables, and ordinary least-squares regression techniques were used to determine the optimum combinations of basin characteristics for each of the four regions. Basin characteristics in candidate models were evaluated based on multicollinearity with other basin characteristics (variance inflation factor < 2.5) and statistical significance at the 95-percent confidence level (p ≤ 0.05). Generalized least-squares regression was used to develop the final regression models for each flood region. Average standard errors of prediction of the generalized least-squares models ranged from 32.76 to 59.53 percent, with the largest range in flood region D. Pseudo coefficients of determination of the generalized least-squares models ranged from 90.29 to 97.28 percent, with the largest range also in flood region D. The regional regression equations apply only to locations on streams in Arkansas where annual peak discharges are not substantially affected by regulation, diversion, channelization, backwater, or urbanization. The applicability and accuracy of the regional regression equations depend on the basin characteristics measured for an ungaged location on a stream being within range of those used to develop the equations.

Retargeted Least Squares Regression Algorithm.

PubMed

Zhang, Xu-Yao; Wang, Lingfeng; Xiang, Shiming; Liu, Cheng-Lin

2015-09-01

This brief presents a framework of retargeted least squares regression (ReLSR) for multicategory classification. The core idea is to directly learn the regression targets from data other than using the traditional zero-one matrix as regression targets. The learned target matrix can guarantee a large margin constraint for the requirement of correct classification for each data point. Compared with the traditional least squares regression (LSR) and a recently proposed discriminative LSR models, ReLSR is much more accurate in measuring the classification error of the regression model. Furthermore, ReLSR is a single and compact model, hence there is no need to train two-class (binary) machines that are independent of each other. The convex optimization problem of ReLSR is solved elegantly and efficiently with an alternating procedure including regression and retargeting as substeps. The experimental evaluation over a range of databases identifies the validity of our method.

Least squares regression methods for clustered ROC data with discrete covariates.

PubMed

Tang, Liansheng Larry; Zhang, Wei; Li, Qizhai; Ye, Xuan; Chan, Leighton

2016-07-01

The receiver operating characteristic (ROC) curve is a popular tool to evaluate and compare the accuracy of diagnostic tests to distinguish the diseased group from the nondiseased group when test results from tests are continuous or ordinal. A complicated data setting occurs when multiple tests are measured on abnormal and normal locations from the same subject and the measurements are clustered within the subject. Although least squares regression methods can be used for the estimation of ROC curve from correlated data, how to develop the least squares methods to estimate the ROC curve from the clustered data has not been studied. Also, the statistical properties of the least squares methods under the clustering setting are unknown. In this article, we develop the least squares ROC methods to allow the baseline and link functions to differ, and more importantly, to accommodate clustered data with discrete covariates. The methods can generate smooth ROC curves that satisfy the inherent continuous property of the true underlying curve. The least squares methods are shown to be more efficient than the existing nonparametric ROC methods under appropriate model assumptions in simulation studies. We apply the methods to a real example in the detection of glaucomatous deterioration. We also derive the asymptotic properties of the proposed methods. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Local Linear Regression for Data with AR Errors.

PubMed

Li, Runze; Li, Yan

2009-07-01

In many statistical applications, data are collected over time, and they are likely correlated. In this paper, we investigate how to incorporate the correlation information into the local linear regression. Under the assumption that the error process is an auto-regressive process, a new estimation procedure is proposed for the nonparametric regression by using local linear regression method and the profile least squares techniques. We further propose the SCAD penalized profile least squares method to determine the order of auto-regressive process. Extensive Monte Carlo simulation studies are conducted to examine the finite sample performance of the proposed procedure, and to compare the performance of the proposed procedures with the existing one. From our empirical studies, the newly proposed procedures can dramatically improve the accuracy of naive local linear regression with working-independent error structure. We illustrate the proposed methodology by an analysis of real data set.

On the calibration process of film dosimetry: OLS inverse regression versus WLS inverse prediction.

PubMed

Crop, F; Van Rompaye, B; Paelinck, L; Vakaet, L; Thierens, H; De Wagter, C

2008-07-21

The purpose of this study was both putting forward a statistically correct model for film calibration and the optimization of this process. A reliable calibration is needed in order to perform accurate reference dosimetry with radiographic (Gafchromic) film. Sometimes, an ordinary least squares simple linear (in the parameters) regression is applied to the dose-optical-density (OD) curve with the dose as a function of OD (inverse regression) or sometimes OD as a function of dose (inverse prediction). The application of a simple linear regression fit is an invalid method because heteroscedasticity of the data is not taken into account. This could lead to erroneous results originating from the calibration process itself and thus to a lower accuracy. In this work, we compare the ordinary least squares (OLS) inverse regression method with the correct weighted least squares (WLS) inverse prediction method to create calibration curves. We found that the OLS inverse regression method could lead to a prediction bias of up to 7.3 cGy at 300 cGy and total prediction errors of 3% or more for Gafchromic EBT film. Application of the WLS inverse prediction method resulted in a maximum prediction bias of 1.4 cGy and total prediction errors below 2% in a 0-400 cGy range. We developed a Monte-Carlo-based process to optimize calibrations, depending on the needs of the experiment. This type of thorough analysis can lead to a higher accuracy for film dosimetry.

Estimating current and future streamflow characteristics at ungaged sites, central and eastern Montana, with application to evaluating effects of climate change on fish populations

USGS Publications Warehouse

Sando, Roy; Chase, Katherine J.

2017-03-23

A common statistical procedure for estimating streamflow statistics at ungaged locations is to develop a relational model between streamflow and drainage basin characteristics at gaged locations using least squares regression analysis; however, least squares regression methods are parametric and make constraining assumptions about the data distribution. The random forest regression method provides an alternative nonparametric method for estimating streamflow characteristics at ungaged sites and requires that the data meet fewer statistical conditions than least squares regression methods.Random forest regression analysis was used to develop predictive models for 89 streamflow characteristics using Precipitation-Runoff Modeling System simulated streamflow data and drainage basin characteristics at 179 sites in central and eastern Montana. The predictive models were developed from streamflow data simulated for current (baseline, water years 1982–99) conditions and three future periods (water years 2021–38, 2046–63, and 2071–88) under three different climate-change scenarios. These predictive models were then used to predict streamflow characteristics for baseline conditions and three future periods at 1,707 fish sampling sites in central and eastern Montana. The average root mean square error for all predictive models was about 50 percent. When streamflow predictions at 23 fish sampling sites were compared to nearby locations with simulated data, the mean relative percent difference was about 43 percent. When predictions were compared to streamflow data recorded at 21 U.S. Geological Survey streamflow-gaging stations outside of the calibration basins, the average mean absolute percent error was about 73 percent.

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

NASA Astrophysics Data System (ADS)

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.

Post-processing through linear regression

NASA Astrophysics Data System (ADS)

van Schaeybroeck, B.; Vannitsem, S.

2011-03-01

Various post-processing techniques are compared for both deterministic and ensemble forecasts, all based on linear regression between forecast data and observations. In order to evaluate the quality of the regression methods, three criteria are proposed, related to the effective correction of forecast error, the optimal variability of the corrected forecast and multicollinearity. The regression schemes under consideration include the ordinary least-square (OLS) method, a new time-dependent Tikhonov regularization (TDTR) method, the total least-square method, a new geometric-mean regression (GM), a recently introduced error-in-variables (EVMOS) method and, finally, a "best member" OLS method. The advantages and drawbacks of each method are clarified. These techniques are applied in the context of the 63 Lorenz system, whose model version is affected by both initial condition and model errors. For short forecast lead times, the number and choice of predictors plays an important role. Contrarily to the other techniques, GM degrades when the number of predictors increases. At intermediate lead times, linear regression is unable to provide corrections to the forecast and can sometimes degrade the performance (GM and the best member OLS with noise). At long lead times the regression schemes (EVMOS, TDTR) which yield the correct variability and the largest correlation between ensemble error and spread, should be preferred.

Assessment of parametric uncertainty for groundwater reactive transport modeling,

USGS Publications Warehouse

Shi, Xiaoqing; Ye, Ming; Curtis, Gary P.; Miller, Geoffery L.; Meyer, Philip D.; Kohler, Matthias; Yabusaki, Steve; Wu, Jichun

2014-01-01

The validity of using Gaussian assumptions for model residuals in uncertainty quantification of a groundwater reactive transport model was evaluated in this study. Least squares regression methods explicitly assume Gaussian residuals, and the assumption leads to Gaussian likelihood functions, model parameters, and model predictions. While the Bayesian methods do not explicitly require the Gaussian assumption, Gaussian residuals are widely used. This paper shows that the residuals of the reactive transport model are non-Gaussian, heteroscedastic, and correlated in time; characterizing them requires using a generalized likelihood function such as the formal generalized likelihood function developed by Schoups and Vrugt (2010). For the surface complexation model considered in this study for simulating uranium reactive transport in groundwater, parametric uncertainty is quantified using the least squares regression methods and Bayesian methods with both Gaussian and formal generalized likelihood functions. While the least squares methods and Bayesian methods with Gaussian likelihood function produce similar Gaussian parameter distributions, the parameter distributions of Bayesian uncertainty quantification using the formal generalized likelihood function are non-Gaussian. In addition, predictive performance of formal generalized likelihood function is superior to that of least squares regression and Bayesian methods with Gaussian likelihood function. The Bayesian uncertainty quantification is conducted using the differential evolution adaptive metropolis (DREAM(zs)) algorithm; as a Markov chain Monte Carlo (MCMC) method, it is a robust tool for quantifying uncertainty in groundwater reactive transport models. For the surface complexation model, the regression-based local sensitivity analysis and Morris- and DREAM(ZS)-based global sensitivity analysis yield almost identical ranking of parameter importance. The uncertainty analysis may help select appropriate likelihood functions, improve model calibration, and reduce predictive uncertainty in other groundwater reactive transport and environmental modeling.

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

NASA Technical Reports Server (NTRS)

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.

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

USDA-ARS?s Scientific Manuscript database

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...

Principal components and iterative regression analysis of geophysical series: Application to Sunspot number (1750 2004)

NASA Astrophysics Data System (ADS)

Nordemann, D. J. R.; Rigozo, N. R.; de Souza Echer, M. P.; Echer, E.

2008-11-01

We present here an implementation of a least squares iterative regression method applied to the sine functions embedded in the principal components extracted from geophysical time series. This method seems to represent a useful improvement for the non-stationary time series periodicity quantitative analysis. The principal components determination followed by the least squares iterative regression method was implemented in an algorithm written in the Scilab (2006) language. The main result of the method is to obtain the set of sine functions embedded in the series analyzed in decreasing order of significance, from the most important ones, likely to represent the physical processes involved in the generation of the series, to the less important ones that represent noise components. Taking into account the need of a deeper knowledge of the Sun's past history and its implication to global climate change, the method was applied to the Sunspot Number series (1750-2004). With the threshold and parameter values used here, the application of the method leads to a total of 441 explicit sine functions, among which 65 were considered as being significant and were used for a reconstruction that gave a normalized mean squared error of 0.146.

Hypothesis Testing Using Factor Score Regression

PubMed Central

Devlieger, Ines; Mayer, Axel; Rosseel, Yves

2015-01-01

In this article, an overview is given of four methods to perform factor score regression (FSR), namely regression FSR, Bartlett FSR, the bias avoiding method of Skrondal and Laake, and the bias correcting method of Croon. The bias correcting method is extended to include a reliable standard error. The four methods are compared with each other and with structural equation modeling (SEM) by using analytic calculations and two Monte Carlo simulation studies to examine their finite sample characteristics. Several performance criteria are used, such as the bias using the unstandardized and standardized parameterization, efficiency, mean square error, standard error bias, type I error rate, and power. The results show that the bias correcting method, with the newly developed standard error, is the only suitable alternative for SEM. While it has a higher standard error bias than SEM, it has a comparable bias, efficiency, mean square error, power, and type I error rate. PMID:29795886

A Comparative Investigation of the Combined Effects of Pre-Processing, Wavelength Selection, and Regression Methods on Near-Infrared Calibration Model Performance.

PubMed

Wan, Jian; Chen, Yi-Chieh; Morris, A Julian; Thennadil, Suresh N

2017-07-01

Near-infrared (NIR) spectroscopy is being widely used in various fields ranging from pharmaceutics to the food industry for analyzing chemical and physical properties of the substances concerned. Its advantages over other analytical techniques include available physical interpretation of spectral data, nondestructive nature and high speed of measurements, and little or no need for sample preparation. The successful application of NIR spectroscopy relies on three main aspects: pre-processing of spectral data to eliminate nonlinear variations due to temperature, light scattering effects and many others, selection of those wavelengths that contribute useful information, and identification of suitable calibration models using linear/nonlinear regression . Several methods have been developed for each of these three aspects and many comparative studies of different methods exist for an individual aspect or some combinations. However, there is still a lack of comparative studies for the interactions among these three aspects, which can shed light on what role each aspect plays in the calibration and how to combine various methods of each aspect together to obtain the best calibration model. This paper aims to provide such a comparative study based on four benchmark data sets using three typical pre-processing methods, namely, orthogonal signal correction (OSC), extended multiplicative signal correction (EMSC) and optical path-length estimation and correction (OPLEC); two existing wavelength selection methods, namely, stepwise forward selection (SFS) and genetic algorithm optimization combined with partial least squares regression for spectral data (GAPLSSP); four popular regression methods, namely, partial least squares (PLS), least absolute shrinkage and selection operator (LASSO), least squares support vector machine (LS-SVM), and Gaussian process regression (GPR). The comparative study indicates that, in general, pre-processing of spectral data can play a significant role in the calibration while wavelength selection plays a marginal role and the combination of certain pre-processing, wavelength selection, and nonlinear regression methods can achieve superior performance over traditional linear regression-based calibration.

Orthogonalizing EM: A design-based least squares algorithm.

PubMed

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

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

Linear regression analysis for comparing two measurers or methods of measurement: but which regression?

PubMed

Ludbrook, John

2010-07-01

1. There are two reasons for wanting to compare measurers or methods of measurement. One is to calibrate one method or measurer against another; the other is to detect bias. Fixed bias is present when one method gives higher (or lower) values across the whole range of measurement. Proportional bias is present when one method gives values that diverge progressively from those of the other. 2. Linear regression analysis is a popular method for comparing methods of measurement, but the familiar ordinary least squares (OLS) method is rarely acceptable. The OLS method requires that the x values are fixed by the design of the study, whereas it is usual that both y and x values are free to vary and are subject to error. In this case, special regression techniques must be used. 3. Clinical chemists favour techniques such as major axis regression ('Deming's method'), the Passing-Bablok method or the bivariate least median squares method. Other disciplines, such as allometry, astronomy, biology, econometrics, fisheries research, genetics, geology, physics and sports science, have their own preferences. 4. Many Monte Carlo simulations have been performed to try to decide which technique is best, but the results are almost uninterpretable. 5. I suggest that pharmacologists and physiologists should use ordinary least products regression analysis (geometric mean regression, reduced major axis regression): it is versatile, can be used for calibration or to detect bias and can be executed by hand-held calculator or by using the loss function in popular, general-purpose, statistical software.

Weighted regression analysis and interval estimators

Treesearch

Donald W. Seegrist

1974-01-01

A method for deriving the weighted least squares estimators for the parameters of a multiple regression model. Confidence intervals for expected values, and prediction intervals for the means of future samples are given.

Geodesic regression on orientation distribution functions with its application to an aging study.

PubMed

Du, Jia; Goh, Alvina; Kushnarev, Sergey; Qiu, Anqi

2014-02-15

In this paper, we treat orientation distribution functions (ODFs) derived from high angular resolution diffusion imaging (HARDI) as elements of a Riemannian manifold and present a method for geodesic regression on this manifold. In order to find the optimal regression model, we pose this as a least-squares problem involving the sum-of-squared geodesic distances between observed ODFs and their model fitted data. We derive the appropriate gradient terms and employ gradient descent to find the minimizer of this least-squares optimization problem. In addition, we show how to perform statistical testing for determining the significance of the relationship between the manifold-valued regressors and the real-valued regressands. Experiments on both synthetic and real human data are presented. In particular, we examine aging effects on HARDI via geodesic regression of ODFs in normal adults aged 22 years old and above. © 2013 Elsevier Inc. All rights reserved.

Quantum State Tomography via Linear Regression Estimation

PubMed Central

Qi, Bo; Hou, Zhibo; Li, Li; Dong, Daoyi; Xiang, Guoyong; Guo, Guangcan

2013-01-01

A simple yet efficient state reconstruction algorithm of linear regression estimation (LRE) is presented for quantum state tomography. In this method, quantum state reconstruction is converted into a parameter estimation problem of a linear regression model and the least-squares method is employed to estimate the unknown parameters. An asymptotic mean squared error (MSE) upper bound for all possible states to be estimated is given analytically, which depends explicitly upon the involved measurement bases. This analytical MSE upper bound can guide one to choose optimal measurement sets. The computational complexity of LRE is O(d4) where d is the dimension of the quantum state. Numerical examples show that LRE is much faster than maximum-likelihood estimation for quantum state tomography. PMID:24336519

Methods for estimating the magnitude and frequency of peak streamflows at ungaged sites in and near the Oklahoma Panhandle

USGS Publications Warehouse

Smith, S. Jerrod; Lewis, Jason M.; Graves, Grant M.

2015-09-28

Generalized-least-squares multiple-linear regression analysis was used to formulate regression relations between peak-streamflow frequency statistics and basin characteristics. Contributing drainage area was the only basin characteristic determined to be statistically significant for all percentage of annual exceedance probabilities and was the only basin characteristic used in regional regression equations for estimating peak-streamflow frequency statistics on unregulated streams in and near the Oklahoma Panhandle. The regression model pseudo-coefficient of determination, converted to percent, for the Oklahoma Panhandle regional regression equations ranged from about 38 to 63 percent. The standard errors of prediction and the standard model errors for the Oklahoma Panhandle regional regression equations ranged from about 84 to 148 percent and from about 76 to 138 percent, respectively. These errors were comparable to those reported for regional peak-streamflow frequency regression equations for the High Plains areas of Texas and Colorado. The root mean square errors for the Oklahoma Panhandle regional regression equations (ranging from 3,170 to 92,000 cubic feet per second) were less than the root mean square errors for the Oklahoma statewide regression equations (ranging from 18,900 to 412,000 cubic feet per second); therefore, the Oklahoma Panhandle regional regression equations produce more accurate peak-streamflow statistic estimates for the irrigated period of record in the Oklahoma Panhandle than do the Oklahoma statewide regression equations. The regression equations developed in this report are applicable to streams that are not substantially affected by regulation, impoundment, or surface-water withdrawals. These regression equations are intended for use for stream sites with contributing drainage areas less than or equal to about 2,060 square miles, the maximum value for the independent variable used in the regression analysis.

On Quantile Regression in Reproducing Kernel Hilbert Spaces with Data Sparsity Constraint

PubMed Central

Zhang, Chong; Liu, Yufeng; Wu, Yichao

2015-01-01

For spline regressions, it is well known that the choice of knots is crucial for the performance of the estimator. As a general learning framework covering the smoothing splines, learning in a Reproducing Kernel Hilbert Space (RKHS) has a similar issue. However, the selection of training data points for kernel functions in the RKHS representation has not been carefully studied in the literature. In this paper we study quantile regression as an example of learning in a RKHS. In this case, the regular squared norm penalty does not perform training data selection. We propose a data sparsity constraint that imposes thresholding on the kernel function coefficients to achieve a sparse kernel function representation. We demonstrate that the proposed data sparsity method can have competitive prediction performance for certain situations, and have comparable performance in other cases compared to that of the traditional squared norm penalty. Therefore, the data sparsity method can serve as a competitive alternative to the squared norm penalty method. Some theoretical properties of our proposed method using the data sparsity constraint are obtained. Both simulated and real data sets are used to demonstrate the usefulness of our data sparsity constraint. PMID:27134575

A New Global Regression Analysis Method for the Prediction of Wind Tunnel Model Weight Corrections

NASA Technical Reports Server (NTRS)

Ulbrich, Norbert Manfred; Bridge, Thomas M.; Amaya, Max A.

2014-01-01

A new global regression analysis method is discussed that predicts wind tunnel model weight corrections for strain-gage balance loads during a wind tunnel test. The method determines corrections by combining "wind-on" model attitude measurements with least squares estimates of the model weight and center of gravity coordinates that are obtained from "wind-off" data points. The method treats the least squares fit of the model weight separate from the fit of the center of gravity coordinates. Therefore, it performs two fits of "wind- off" data points and uses the least squares estimator of the model weight as an input for the fit of the center of gravity coordinates. Explicit equations for the least squares estimators of the weight and center of gravity coordinates are derived that simplify the implementation of the method in the data system software of a wind tunnel. In addition, recommendations for sets of "wind-off" data points are made that take typical model support system constraints into account. Explicit equations of the confidence intervals on the model weight and center of gravity coordinates and two different error analyses of the model weight prediction are also discussed in the appendices of the paper.

Least Square Regression Method for Estimating Gas Concentration in an Electronic Nose System

PubMed Central

Khalaf, Walaa; Pace, Calogero; Gaudioso, Manlio

2009-01-01

We describe an Electronic Nose (ENose) system which is able to identify the type of analyte and to estimate its concentration. The system consists of seven sensors, five of them being gas sensors (supplied with different heater voltage values), the remainder being a temperature and a humidity sensor, respectively. To identify a new analyte sample and then to estimate its concentration, we use both some machine learning techniques and the least square regression principle. In fact, we apply two different training models; the first one is based on the Support Vector Machine (SVM) approach and is aimed at teaching the system how to discriminate among different gases, while the second one uses the least squares regression approach to predict the concentration of each type of analyte. PMID:22573980

Orthogonalizing EM: A design-based least squares algorithm

PubMed Central

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

2016-01-01

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

The Variance Normalization Method of Ridge Regression Analysis.

ERIC Educational Resources Information Center

Bulcock, J. W.; And Others

The testing of contemporary sociological theory often calls for the application of structural-equation models to data which are inherently collinear. It is shown that simple ridge regression, which is commonly used for controlling the instability of ordinary least squares regression estimates in ill-conditioned data sets, is not a legitimate…

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

USDA-ARS?s Scientific Manuscript database

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 ...

Using the Ridge Regression Procedures to Estimate the Multiple Linear Regression Coefficients

NASA Astrophysics Data System (ADS)

Gorgees, HazimMansoor; Mahdi, FatimahAssim

2018-05-01

This article concerns with comparing the performance of different types of ordinary ridge regression estimators that have been already proposed to estimate the regression parameters when the near exact linear relationships among the explanatory variables is presented. For this situations we employ the data obtained from tagi gas filling company during the period (2008-2010). The main result we reached is that the method based on the condition number performs better than other methods since it has smaller mean square error (MSE) than the other stated methods.

Least Squares Moving-Window Spectral Analysis.

PubMed

Lee, Young Jong

2017-08-01

Least squares regression is proposed as a moving-windows method for analysis of a series of spectra acquired as a function of external perturbation. The least squares moving-window (LSMW) method can be considered an extended form of the Savitzky-Golay differentiation for nonuniform perturbation spacing. LSMW is characterized in terms of moving-window size, perturbation spacing type, and intensity noise. Simulation results from LSMW are compared with results from other numerical differentiation methods, such as single-interval differentiation, autocorrelation moving-window, and perturbation correlation moving-window methods. It is demonstrated that this simple LSMW method can be useful for quantitative analysis of nonuniformly spaced spectral data with high frequency noise.

Evaluation of three statistical prediction models for forensic age prediction based on DNA methylation.

PubMed

Smeers, Inge; Decorte, Ronny; Van de Voorde, Wim; Bekaert, Bram

2018-05-01

DNA methylation is a promising biomarker for forensic age prediction. A challenge that has emerged in recent studies is the fact that prediction errors become larger with increasing age due to interindividual differences in epigenetic ageing rates. This phenomenon of non-constant variance or heteroscedasticity violates an assumption of the often used method of ordinary least squares (OLS) regression. The aim of this study was to evaluate alternative statistical methods that do take heteroscedasticity into account in order to provide more accurate, age-dependent prediction intervals. A weighted least squares (WLS) regression is proposed as well as a quantile regression model. Their performances were compared against an OLS regression model based on the same dataset. Both models provided age-dependent prediction intervals which account for the increasing variance with age, but WLS regression performed better in terms of success rate in the current dataset. However, quantile regression might be a preferred method when dealing with a variance that is not only non-constant, but also not normally distributed. Ultimately the choice of which model to use should depend on the observed characteristics of the data. Copyright © 2018 Elsevier B.V. All rights reserved.

An interactive website for analytical method comparison and bias estimation.

PubMed

Bahar, Burak; Tuncel, Ayse F; Holmes, Earle W; Holmes, Daniel T

2017-12-01

Regulatory standards mandate laboratories to perform studies to ensure accuracy and reliability of their test results. Method comparison and bias estimation are important components of these studies. We developed an interactive website for evaluating the relative performance of two analytical methods using R programming language tools. The website can be accessed at https://bahar.shinyapps.io/method_compare/. The site has an easy-to-use interface that allows both copy-pasting and manual entry of data. It also allows selection of a regression model and creation of regression and difference plots. Available regression models include Ordinary Least Squares, Weighted-Ordinary Least Squares, Deming, Weighted-Deming, Passing-Bablok and Passing-Bablok for large datasets. The server processes the data and generates downloadable reports in PDF or HTML format. Our website provides clinical laboratories a practical way to assess the relative performance of two analytical methods. Copyright © 2017 The Canadian Society of Clinical Chemists. Published by Elsevier Inc. All rights reserved.

Investigating bias in squared regression structure coefficients

PubMed Central

Nimon, Kim F.; Zientek, Linda R.; Thompson, Bruce

2015-01-01

The importance of structure coefficients and analogs of regression weights for analysis within the general linear model (GLM) has been well-documented. The purpose of this study was to investigate bias in squared structure coefficients in the context of multiple regression and to determine if a formula that had been shown to correct for bias in squared Pearson correlation coefficients and coefficients of determination could be used to correct for bias in squared regression structure coefficients. Using data from a Monte Carlo simulation, this study found that squared regression structure coefficients corrected with Pratt's formula produced less biased estimates and might be more accurate and stable estimates of population squared regression structure coefficients than estimates with no such corrections. While our findings are in line with prior literature that identified multicollinearity as a predictor of bias in squared regression structure coefficients but not coefficients of determination, the findings from this study are unique in that the level of predictive power, number of predictors, and sample size were also observed to contribute bias in squared regression structure coefficients. PMID:26217273

A Simple and Convenient Method of Multiple Linear Regression to Calculate Iodine Molecular Constants

ERIC Educational Resources Information Center

Cooper, Paul D.

2010-01-01

A new procedure using a student-friendly least-squares multiple linear-regression technique utilizing a function within Microsoft Excel is described that enables students to calculate molecular constants from the vibronic spectrum of iodine. This method is advantageous pedagogically as it calculates molecular constants for ground and excited…

Revisiting the Scale-Invariant, Two-Dimensional Linear Regression Method

ERIC Educational Resources Information Center

Patzer, A. Beate C.; Bauer, Hans; Chang, Christian; Bolte, Jan; Su¨lzle, Detlev

2018-01-01

The scale-invariant way to analyze two-dimensional experimental and theoretical data with statistical errors in both the independent and dependent variables is revisited by using what we call the triangular linear regression method. This is compared to the standard least-squares fit approach by applying it to typical simple sets of example data…

Robust regression on noisy data for fusion scaling laws

DOE Office of Scientific and Technical Information (OSTI.GOV)

Verdoolaege, Geert, E-mail: geert.verdoolaege@ugent.be; Laboratoire de Physique des Plasmas de l'ERM - Laboratorium voor Plasmafysica van de KMS

2014-11-15

We introduce the method of geodesic least squares (GLS) regression for estimating fusion scaling laws. Based on straightforward principles, the method is easily implemented, yet it clearly outperforms established regression techniques, particularly in cases of significant uncertainty on both the response and predictor variables. We apply GLS for estimating the scaling of the L-H power threshold, resulting in estimates for ITER that are somewhat higher than predicted earlier.

Estimation of Ordinary Differential Equation Parameters Using Constrained Local Polynomial Regression.

PubMed

Ding, A Adam; Wu, Hulin

2014-10-01

We propose a new method to use a constrained local polynomial regression to estimate the unknown parameters in ordinary differential equation models with a goal of improving the smoothing-based two-stage pseudo-least squares estimate. The equation constraints are derived from the differential equation model and are incorporated into the local polynomial regression in order to estimate the unknown parameters in the differential equation model. We also derive the asymptotic bias and variance of the proposed estimator. Our simulation studies show that our new estimator is clearly better than the pseudo-least squares estimator in estimation accuracy with a small price of computational cost. An application example on immune cell kinetics and trafficking for influenza infection further illustrates the benefits of the proposed new method.

Estimation of Ordinary Differential Equation Parameters Using Constrained Local Polynomial Regression

PubMed Central

Ding, A. Adam; Wu, Hulin

2015-01-01

We propose a new method to use a constrained local polynomial regression to estimate the unknown parameters in ordinary differential equation models with a goal of improving the smoothing-based two-stage pseudo-least squares estimate. The equation constraints are derived from the differential equation model and are incorporated into the local polynomial regression in order to estimate the unknown parameters in the differential equation model. We also derive the asymptotic bias and variance of the proposed estimator. Our simulation studies show that our new estimator is clearly better than the pseudo-least squares estimator in estimation accuracy with a small price of computational cost. An application example on immune cell kinetics and trafficking for influenza infection further illustrates the benefits of the proposed new method. PMID:26401093

Cellulose I crystallinity determination using FT-Raman spectroscopy : univariate and multivariate methods

Treesearch

Umesh P. Agarwal; Richard S. Reiner; Sally A. Ralph

2010-01-01

Two new methods based on FT–Raman spectroscopy, one simple, based on band intensity ratio, and the other using a partial least squares (PLS) regression model, are proposed to determine cellulose I crystallinity. In the simple method, crystallinity in cellulose I samples was determined based on univariate regression that was first developed using the Raman band...

A simple method for processing data with least square method

NASA Astrophysics Data System (ADS)

Wang, Chunyan; Qi, Liqun; Chen, Yongxiang; Pang, Guangning

2017-08-01

The least square method is widely used in data processing and error estimation. The mathematical method has become an essential technique for parameter estimation, data processing, regression analysis and experimental data fitting, and has become a criterion tool for statistical inference. In measurement data analysis, the distribution of complex rules is usually based on the least square principle, i.e., the use of matrix to solve the final estimate and to improve its accuracy. In this paper, a new method is presented for the solution of the method which is based on algebraic computation and is relatively straightforward and easy to understand. The practicability of this method is described by a concrete example.

Linear regression in astronomy. II

NASA Technical Reports Server (NTRS)

Feigelson, Eric D.; Babu, Gutti J.

1992-01-01

A wide variety of least-squares linear regression procedures used in observational astronomy, particularly investigations of the cosmic distance scale, are presented and discussed. The classes of linear models considered are (1) unweighted regression lines, with bootstrap and jackknife resampling; (2) regression solutions when measurement error, in one or both variables, dominates the scatter; (3) methods to apply a calibration line to new data; (4) truncated regression models, which apply to flux-limited data sets; and (5) censored regression models, which apply when nondetections are present. For the calibration problem we develop two new procedures: a formula for the intercept offset between two parallel data sets, which propagates slope errors from one regression to the other; and a generalization of the Working-Hotelling confidence bands to nonstandard least-squares lines. They can provide improved error analysis for Faber-Jackson, Tully-Fisher, and similar cosmic distance scale relations.

A consensus least squares support vector regression (LS-SVR) for analysis of near-infrared spectra of plant samples.

PubMed

Li, Yankun; Shao, Xueguang; Cai, Wensheng

2007-04-15

Consensus modeling of combining the results of multiple independent models to produce a single prediction avoids the instability of single model. Based on the principle of consensus modeling, a consensus least squares support vector regression (LS-SVR) method for calibrating the near-infrared (NIR) spectra was proposed. In the proposed approach, NIR spectra of plant samples were firstly preprocessed using discrete wavelet transform (DWT) for filtering the spectral background and noise, then, consensus LS-SVR technique was used for building the calibration model. With an optimization of the parameters involved in the modeling, a satisfied model was achieved for predicting the content of reducing sugar in plant samples. The predicted results show that consensus LS-SVR model is more robust and reliable than the conventional partial least squares (PLS) and LS-SVR methods.

Methods for Improving Information from ’Undesigned’ Human Factors Experiments.

DTIC Science & Technology

Human factors engineering, Information processing, Regression analysis , Experimental design, Least squares method, Analysis of variance, Correlation techniques, Matrices(Mathematics), Multiple disciplines, Mathematical prediction

Linear regression based on Minimum Covariance Determinant (MCD) and TELBS methods on the productivity of phytoplankton

NASA Astrophysics Data System (ADS)

Gusriani, N.; Firdaniza

2018-03-01

The existence of outliers on multiple linear regression analysis causes the Gaussian assumption to be unfulfilled. If the Least Square method is forcedly used on these data, it will produce a model that cannot represent most data. For that, we need a robust regression method against outliers. This paper will compare the Minimum Covariance Determinant (MCD) method and the TELBS method on secondary data on the productivity of phytoplankton, which contains outliers. Based on the robust determinant coefficient value, MCD method produces a better model compared to TELBS method.

Modeling Group Differences in OLS and Orthogonal Regression: Implications for Differential Validity Studies

ERIC Educational Resources Information Center

Kane, Michael T.; Mroch, Andrew A.

2010-01-01

In evaluating the relationship between two measures across different groups (i.e., in evaluating "differential validity") it is necessary to examine differences in correlation coefficients and in regression lines. Ordinary least squares (OLS) regression is the standard method for fitting lines to data, but its criterion for optimal fit…

Tutorial on Using Regression Models with Count Outcomes Using R

ERIC Educational Resources Information Center

Beaujean, A. Alexander; Morgan, Grant B.

2016-01-01

Education researchers often study count variables, such as times a student reached a goal, discipline referrals, and absences. Most researchers that study these variables use typical regression methods (i.e., ordinary least-squares) either with or without transforming the count variables. In either case, using typical regression for count data can…

Regional regression of flood characteristics employing historical information

USGS Publications Warehouse

Tasker, Gary D.; Stedinger, J.R.

1987-01-01

Streamflow gauging networks provide hydrologic information for use in estimating the parameters of regional regression models. The regional regression models can be used to estimate flood statistics, such as the 100 yr peak, at ungauged sites as functions of drainage basin characteristics. A recent innovation in regional regression is the use of a generalized least squares (GLS) estimator that accounts for unequal station record lengths and sample cross correlation among the flows. However, this technique does not account for historical flood information. A method is proposed here to adjust this generalized least squares estimator to account for possible information about historical floods available at some stations in a region. The historical information is assumed to be in the form of observations of all peaks above a threshold during a long period outside the systematic record period. A Monte Carlo simulation experiment was performed to compare the GLS estimator adjusted for historical floods with the unadjusted GLS estimator and the ordinary least squares estimator. Results indicate that using the GLS estimator adjusted for historical information significantly improves the regression model. ?? 1987.

Computation of nonlinear least squares estimator and maximum likelihood using principles in matrix calculus

NASA Astrophysics Data System (ADS)

Mahaboob, B.; Venkateswarlu, B.; Sankar, J. Ravi; Balasiddamuni, P.

2017-11-01

This paper uses matrix calculus techniques to obtain Nonlinear Least Squares Estimator (NLSE), Maximum Likelihood Estimator (MLE) and Linear Pseudo model for nonlinear regression model. David Pollard and Peter Radchenko [1] explained analytic techniques to compute the NLSE. However the present research paper introduces an innovative method to compute the NLSE using principles in multivariate calculus. This study is concerned with very new optimization techniques used to compute MLE and NLSE. Anh [2] derived NLSE and MLE of a heteroscedatistic regression model. Lemcoff [3] discussed a procedure to get linear pseudo model for nonlinear regression model. In this research article a new technique is developed to get the linear pseudo model for nonlinear regression model using multivariate calculus. The linear pseudo model of Edmond Malinvaud [4] has been explained in a very different way in this paper. David Pollard et.al used empirical process techniques to study the asymptotic of the LSE (Least-squares estimation) for the fitting of nonlinear regression function in 2006. In Jae Myung [13] provided a go conceptual for Maximum likelihood estimation in his work “Tutorial on maximum likelihood estimation

Identifying maternal and infant factors associated with newborn size in rural Bangladesh by partial least squares (PLS) regression analysis

PubMed Central

Rahman, Md. Jahanur; Shamim, Abu Ahmed; Klemm, Rolf D. W.; Labrique, Alain B.; Rashid, Mahbubur; Christian, Parul; West, Keith P.

2017-01-01

Birth weight, length and circumferences of the head, chest and arm are key measures of newborn size and health in developing countries. We assessed maternal socio-demographic factors associated with multiple measures of newborn size in a large rural population in Bangladesh using partial least squares (PLS) regression method. PLS regression, combining features from principal component analysis and multiple linear regression, is a multivariate technique with an ability to handle multicollinearity while simultaneously handling multiple dependent variables. We analyzed maternal and infant data from singletons (n = 14,506) born during a double-masked, cluster-randomized, placebo-controlled maternal vitamin A or β-carotene supplementation trial in rural northwest Bangladesh. PLS regression results identified numerous maternal factors (parity, age, early pregnancy MUAC, living standard index, years of education, number of antenatal care visits, preterm delivery and infant sex) significantly (p<0.001) associated with newborn size. Among them, preterm delivery had the largest negative influence on newborn size (Standardized β = -0.29 − -0.19; p<0.001). Scatter plots of the scores of first two PLS components also revealed an interaction between newborn sex and preterm delivery on birth size. PLS regression was found to be more parsimonious than both ordinary least squares regression and principal component regression. It also provided more stable estimates than the ordinary least squares regression and provided the effect measure of the covariates with greater accuracy as it accounts for the correlation among the covariates and outcomes. Therefore, PLS regression is recommended when either there are multiple outcome measurements in the same study, or the covariates are correlated, or both situations exist in a dataset. PMID:29261760

Identifying maternal and infant factors associated with newborn size in rural Bangladesh by partial least squares (PLS) regression analysis.

PubMed

Kabir, Alamgir; Rahman, Md Jahanur; Shamim, Abu Ahmed; Klemm, Rolf D W; Labrique, Alain B; Rashid, Mahbubur; Christian, Parul; West, Keith P

2017-01-01

Birth weight, length and circumferences of the head, chest and arm are key measures of newborn size and health in developing countries. We assessed maternal socio-demographic factors associated with multiple measures of newborn size in a large rural population in Bangladesh using partial least squares (PLS) regression method. PLS regression, combining features from principal component analysis and multiple linear regression, is a multivariate technique with an ability to handle multicollinearity while simultaneously handling multiple dependent variables. We analyzed maternal and infant data from singletons (n = 14,506) born during a double-masked, cluster-randomized, placebo-controlled maternal vitamin A or β-carotene supplementation trial in rural northwest Bangladesh. PLS regression results identified numerous maternal factors (parity, age, early pregnancy MUAC, living standard index, years of education, number of antenatal care visits, preterm delivery and infant sex) significantly (p<0.001) associated with newborn size. Among them, preterm delivery had the largest negative influence on newborn size (Standardized β = -0.29 - -0.19; p<0.001). Scatter plots of the scores of first two PLS components also revealed an interaction between newborn sex and preterm delivery on birth size. PLS regression was found to be more parsimonious than both ordinary least squares regression and principal component regression. It also provided more stable estimates than the ordinary least squares regression and provided the effect measure of the covariates with greater accuracy as it accounts for the correlation among the covariates and outcomes. Therefore, PLS regression is recommended when either there are multiple outcome measurements in the same study, or the covariates are correlated, or both situations exist in a dataset.

Nonlinear least squares regression for single image scanning electron microscope signal-to-noise ratio estimation.

PubMed

Sim, K S; Norhisham, S

2016-11-01

A new method based on nonlinear least squares regression (NLLSR) is formulated to estimate signal-to-noise ratio (SNR) of scanning electron microscope (SEM) images. The estimation of SNR value based on NLLSR method is compared with the three existing methods of nearest neighbourhood, first-order interpolation and the combination of both nearest neighbourhood and first-order interpolation. Samples of SEM images with different textures, contrasts and edges were used to test the performance of NLLSR method in estimating the SNR values of the SEM images. It is shown that the NLLSR method is able to produce better estimation accuracy as compared to the other three existing methods. According to the SNR results obtained from the experiment, the NLLSR method is able to produce approximately less than 1% of SNR error difference as compared to the other three existing methods. © 2016 The Authors Journal of Microscopy © 2016 Royal Microscopical Society.

Determination of cellulose I crystallinity by FT-Raman spectroscopy

Treesearch

Umesh P. Agarwal; Richard S. Reiner; Sally A. Ralph

2009-01-01

Two new methods based on FT-Raman spectroscopy, one simple, based on band intensity ratio, and the other, using a partial least-squares (PLS) regression model, are proposed to determine cellulose I crystallinity. In the simple method, crystallinity in semicrystalline cellulose I samples was determined based on univariate regression that was first developed using the...

Comparison of Peak-Flow Estimation Methods for Small Drainage Basins in Maine

USGS Publications Warehouse

Hodgkins, Glenn A.; Hebson, Charles; Lombard, Pamela J.; Mann, Alexander

2007-01-01

Understanding the accuracy of commonly used methods for estimating peak streamflows is important because the designs of bridges, culverts, and other river structures are based on these flows. Different methods for estimating peak streamflows were analyzed for small drainage basins in Maine. For the smallest basins, with drainage areas of 0.2 to 1.0 square mile, nine peak streamflows from actual rainfall events at four crest-stage gaging stations were modeled by the Rational Method and the Natural Resource Conservation Service TR-20 method and compared to observed peak flows. The Rational Method had a root mean square error (RMSE) of -69.7 to 230 percent (which means that approximately two thirds of the modeled flows were within -69.7 to 230 percent of the observed flows). The TR-20 method had an RMSE of -98.0 to 5,010 percent. Both the Rational Method and TR-20 underestimated the observed flows in most cases. For small basins, with drainage areas of 1.0 to 10 square miles, modeled peak flows were compared to observed statistical peak flows with return periods of 2, 50, and 100 years for 17 streams in Maine and adjoining parts of New Hampshire. Peak flows were modeled by the Rational Method, the Natural Resources Conservation Service TR-20 method, U.S. Geological Survey regression equations, and the Probabilistic Rational Method. The regression equations were the most accurate method of computing peak flows in Maine for streams with drainage areas of 1.0 to 10 square miles with an RMSE of -34.3 to 52.2 percent for 50-year peak flows. The Probabilistic Rational Method was the next most accurate method (-38.5 to 62.6 percent). The Rational Method (-56.1 to 128 percent) and particularly the TR-20 method (-76.4 to 323 percent) had much larger errors. Both the TR-20 and regression methods had similar numbers of underpredictions and overpredictions. The Rational Method overpredicted most peak flows and the Probabilistic Rational Method tended to overpredict peak flows from the smaller (less than 5 square miles) drainage basins and underpredict peak flows from larger drainage basins. The results of this study are consistent with the most comprehensive analysis of observed and modeled peak streamflows in the United States, which analyzed statistical peak flows from 70 drainage basins in the Midwest and the Northwest.

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

NASA Technical Reports Server (NTRS)

Wilson, Edward (Inventor)

2006-01-01

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

Variable selection in near-infrared spectroscopy: benchmarking of feature selection methods on biodiesel data.

PubMed

Balabin, Roman M; Smirnov, Sergey V

2011-04-29

During the past several years, near-infrared (near-IR/NIR) spectroscopy has increasingly been adopted as an analytical tool in various fields from petroleum to biomedical sectors. The NIR spectrum (above 4000 cm(-1)) of a sample is typically measured by modern instruments at a few hundred of wavelengths. Recently, considerable effort has been directed towards developing procedures to identify variables (wavelengths) that contribute useful information. Variable selection (VS) or feature selection, also called frequency selection or wavelength selection, is a critical step in data analysis for vibrational spectroscopy (infrared, Raman, or NIRS). In this paper, we compare the performance of 16 different feature selection methods for the prediction of properties of biodiesel fuel, including density, viscosity, methanol content, and water concentration. The feature selection algorithms tested include stepwise multiple linear regression (MLR-step), interval partial least squares regression (iPLS), backward iPLS (BiPLS), forward iPLS (FiPLS), moving window partial least squares regression (MWPLS), (modified) changeable size moving window partial least squares (CSMWPLS/MCSMWPLSR), searching combination moving window partial least squares (SCMWPLS), successive projections algorithm (SPA), uninformative variable elimination (UVE, including UVE-SPA), simulated annealing (SA), back-propagation artificial neural networks (BP-ANN), Kohonen artificial neural network (K-ANN), and genetic algorithms (GAs, including GA-iPLS). Two linear techniques for calibration model building, namely multiple linear regression (MLR) and partial least squares regression/projection to latent structures (PLS/PLSR), are used for the evaluation of biofuel properties. A comparison with a non-linear calibration model, artificial neural networks (ANN-MLP), is also provided. Discussion of gasoline, ethanol-gasoline (bioethanol), and diesel fuel data is presented. The results of other spectroscopic techniques application, such as Raman, ultraviolet-visible (UV-vis), or nuclear magnetic resonance (NMR) spectroscopies, can be greatly improved by an appropriate feature selection choice. Copyright © 2011 Elsevier B.V. All rights reserved.

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

PubMed

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.

Prediction of pH of cola beverage using Vis/NIR spectroscopy and least squares-support vector machine

NASA Astrophysics Data System (ADS)

Liu, Fei; He, Yong

2008-02-01

Visible and near infrared (Vis/NIR) transmission spectroscopy and chemometric methods were utilized to predict the pH values of cola beverages. Five varieties of cola were prepared and 225 samples (45 samples for each variety) were selected for the calibration set, while 75 samples (15 samples for each variety) for the validation set. The smoothing way of Savitzky-Golay and standard normal variate (SNV) followed by first-derivative were used as the pre-processing methods. Partial least squares (PLS) analysis was employed to extract the principal components (PCs) which were used as the inputs of least squares-support vector machine (LS-SVM) model according to their accumulative reliabilities. Then LS-SVM with radial basis function (RBF) kernel function and a two-step grid search technique were applied to build the regression model with a comparison of PLS regression. The correlation coefficient (r), root mean square error of prediction (RMSEP) and bias were 0.961, 0.040 and 0.012 for PLS, while 0.975, 0.031 and 4.697x10 -3 for LS-SVM, respectively. Both methods obtained a satisfying precision. The results indicated that Vis/NIR spectroscopy combined with chemometric methods could be applied as an alternative way for the prediction of pH of cola beverages.

Simultaneous spectrophotometric determination of salbutamol and bromhexine in tablets.

PubMed

Habib, I H I; Hassouna, M E M; Zaki, G A

2005-03-01

Typical anti-mucolytic drugs called salbutamol hydrochloride and bromhexine sulfate encountered in tablets were determined simultaneously either by using linear regression at zero-crossing wavelengths of the first derivation of UV-spectra or by application of multiple linear partial least squares regression method. The results obtained by the two proposed mathematical methods were compared with those obtained by the HPLC technique.

Geodesic least squares regression on information manifolds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Verdoolaege, Geert, E-mail: geert.verdoolaege@ugent.be

We present a novel regression method targeted at situations with significant uncertainty on both the dependent and independent variables or with non-Gaussian distribution models. Unlike the classic regression model, the conditional distribution of the response variable suggested by the data need not be the same as the modeled distribution. Instead they are matched by minimizing the Rao geodesic distance between them. This yields a more flexible regression method that is less constrained by the assumptions imposed through the regression model. As an example, we demonstrate the improved resistance of our method against some flawed model assumptions and we apply thismore » to scaling laws in magnetic confinement fusion.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kwon, Deukwoo; Little, Mark P.; Miller, Donald L.

Purpose: To determine more accurate regression formulas for estimating peak skin dose (PSD) from reference air kerma (RAK) or kerma-area product (KAP). Methods: After grouping of the data from 21 procedures into 13 clinically similar groups, assessments were made of optimal clustering using the Bayesian information criterion to obtain the optimal linear regressions of (log-transformed) PSD vs RAK, PSD vs KAP, and PSD vs RAK and KAP. Results: Three clusters of clinical groups were optimal in regression of PSD vs RAK, seven clusters of clinical groups were optimal in regression of PSD vs KAP, and six clusters of clinical groupsmore » were optimal in regression of PSD vs RAK and KAP. Prediction of PSD using both RAK and KAP is significantly better than prediction of PSD with either RAK or KAP alone. The regression of PSD vs RAK provided better predictions of PSD than the regression of PSD vs KAP. The partial-pooling (clustered) method yields smaller mean squared errors compared with the complete-pooling method.Conclusion: PSD distributions for interventional radiology procedures are log-normal. Estimates of PSD derived from RAK and KAP jointly are most accurate, followed closely by estimates derived from RAK alone. Estimates of PSD derived from KAP alone are the least accurate. Using a stochastic search approach, it is possible to cluster together certain dissimilar types of procedures to minimize the total error sum of squares.« less

Sparse partial least squares regression for simultaneous dimension reduction and variable selection

PubMed Central

Chun, Hyonho; Keleş, Sündüz

2010-01-01

Partial least squares regression has been an alternative to ordinary least squares for handling multicollinearity in several areas of scientific research since the 1960s. It has recently gained much attention in the analysis of high dimensional genomic data. We show that known asymptotic consistency of the partial least squares estimator for a univariate response does not hold with the very large p and small n paradigm. We derive a similar result for a multivariate response regression with partial least squares. We then propose a sparse partial least squares formulation which aims simultaneously to achieve good predictive performance and variable selection by producing sparse linear combinations of the original predictors. We provide an efficient implementation of sparse partial least squares regression and compare it with well-known variable selection and dimension reduction approaches via simulation experiments. We illustrate the practical utility of sparse partial least squares regression in a joint analysis of gene expression and genomewide binding data. PMID:20107611

Computing daily mean streamflow at ungaged locations in Iowa by using the Flow Anywhere and Flow Duration Curve Transfer statistical methods

USGS Publications Warehouse

Linhart, S. Mike; Nania, Jon F.; Sanders, Curtis L.; Archfield, Stacey A.

2012-01-01

The U.S. Geological Survey (USGS) maintains approximately 148 real-time streamgages in Iowa for which daily mean streamflow information is available, but daily mean streamflow data commonly are needed at locations where no streamgages are present. Therefore, the USGS conducted a study as part of a larger project in cooperation with the Iowa Department of Natural Resources to develop methods to estimate daily mean streamflow at locations in ungaged watersheds in Iowa by using two regression-based statistical methods. The regression equations for the statistical methods were developed from historical daily mean streamflow and basin characteristics from streamgages within the study area, which includes the entire State of Iowa and adjacent areas within a 50-mile buffer of Iowa in neighboring states. Results of this study can be used with other techniques to determine the best method for application in Iowa and can be used to produce a Web-based geographic information system tool to compute streamflow estimates automatically. The Flow Anywhere statistical method is a variation of the drainage-area-ratio method, which transfers same-day streamflow information from a reference streamgage to another location by using the daily mean streamflow at the reference streamgage and the drainage-area ratio of the two locations. The Flow Anywhere method modifies the drainage-area-ratio method in order to regionalize the equations for Iowa and determine the best reference streamgage from which to transfer same-day streamflow information to an ungaged location. Data used for the Flow Anywhere method were retrieved for 123 continuous-record streamgages located in Iowa and within a 50-mile buffer of Iowa. The final regression equations were computed by using either left-censored regression techniques with a low limit threshold set at 0.1 cubic feet per second (ft3/s) and the daily mean streamflow for the 15th day of every other month, or by using an ordinary-least-squares multiple linear regression method and the daily mean streamflow for the 15th day of every other month. The Flow Duration Curve Transfer method was used to estimate unregulated daily mean streamflow from the physical and climatic characteristics of gaged basins. For the Flow Duration Curve Transfer method, daily mean streamflow quantiles at the ungaged site were estimated with the parameter-based regression model, which results in a continuous daily flow-duration curve (the relation between exceedance probability and streamflow for each day of observed streamflow) at the ungaged site. By the use of a reference streamgage, the Flow Duration Curve Transfer is converted to a time series. Data used in the Flow Duration Curve Transfer method were retrieved for 113 continuous-record streamgages in Iowa and within a 50-mile buffer of Iowa. The final statewide regression equations for Iowa were computed by using a weighted-least-squares multiple linear regression method and were computed for the 0.01-, 0.05-, 0.10-, 0.15-, 0.20-, 0.30-, 0.40-, 0.50-, 0.60-, 0.70-, 0.80-, 0.85-, 0.90-, and 0.95-exceedance probability statistics determined from the daily mean streamflow with a reporting limit set at 0.1 ft3/s. The final statewide regression equation for Iowa computed by using left-censored regression techniques was computed for the 0.99-exceedance probability statistic determined from the daily mean streamflow with a low limit threshold and a reporting limit set at 0.1 ft3/s. For the Flow Anywhere method, results of the validation study conducted by using six streamgages show that differences between the root-mean-square error and the mean absolute error ranged from 1,016 to 138 ft3/s, with the larger value signifying a greater occurrence of outliers between observed and estimated streamflows. Root-mean-square-error values ranged from 1,690 to 237 ft3/s. Values of the percent root-mean-square error ranged from 115 percent to 26.2 percent. The logarithm (base 10) streamflow percent root-mean-square error ranged from 13.0 to 5.3 percent. Root-mean-square-error observations standard-deviation-ratio values ranged from 0.80 to 0.40. Percent-bias values ranged from 25.4 to 4.0 percent. Untransformed streamflow Nash-Sutcliffe efficiency values ranged from 0.84 to 0.35. The logarithm (base 10) streamflow Nash-Sutcliffe efficiency values ranged from 0.86 to 0.56. For the streamgage with the best agreement between observed and estimated streamflow, higher streamflows appear to be underestimated. For the streamgage with the worst agreement between observed and estimated streamflow, low flows appear to be overestimated whereas higher flows seem to be underestimated. Estimated cumulative streamflows for the period October 1, 2004, to September 30, 2009, are underestimated by -25.8 and -7.4 percent for the closest and poorest comparisons, respectively. For the Flow Duration Curve Transfer method, results of the validation study conducted by using the same six streamgages show that differences between the root-mean-square error and the mean absolute error ranged from 437 to 93.9 ft3/s, with the larger value signifying a greater occurrence of outliers between observed and estimated streamflows. Root-mean-square-error values ranged from 906 to 169 ft3/s. Values of the percent root-mean-square-error ranged from 67.0 to 25.6 percent. The logarithm (base 10) streamflow percent root-mean-square error ranged from 12.5 to 4.4 percent. Root-mean-square-error observations standard-deviation-ratio values ranged from 0.79 to 0.40. Percent-bias values ranged from 22.7 to 0.94 percent. Untransformed streamflow Nash-Sutcliffe efficiency values ranged from 0.84 to 0.38. The logarithm (base 10) streamflow Nash-Sutcliffe efficiency values ranged from 0.89 to 0.48. For the streamgage with the closest agreement between observed and estimated streamflow, there is relatively good agreement between observed and estimated streamflows. For the streamgage with the poorest agreement between observed and estimated streamflow, streamflows appear to be substantially underestimated for much of the time period. Estimated cumulative streamflow for the period October 1, 2004, to September 30, 2009, are underestimated by -9.3 and -22.7 percent for the closest and poorest comparisons, respectively.

Method for nonlinear exponential regression analysis

NASA Technical Reports Server (NTRS)

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.

Fast determination of total ginsenosides content in ginseng powder by near infrared reflectance spectroscopy

NASA Astrophysics Data System (ADS)

Chen, Hua-cai; Chen, Xing-dan; Lu, Yong-jun; Cao, Zhi-qiang

2006-01-01

Near infrared (NIR) reflectance spectroscopy was used to develop a fast determination method for total ginsenosides in Ginseng (Panax Ginseng) powder. The spectra were analyzed with multiplicative signal correction (MSC) correlation method. The best correlative spectra region with the total ginsenosides content was 1660 nm~1880 nm and 2230nm~2380 nm. The NIR calibration models of ginsenosides were built with multiple linear regression (MLR), principle component regression (PCR) and partial least squares (PLS) regression respectively. The results showed that the calibration model built with PLS combined with MSC and the optimal spectrum region was the best one. The correlation coefficient and the root mean square error of correction validation (RMSEC) of the best calibration model were 0.98 and 0.15% respectively. The optimal spectrum region for calibration was 1204nm~2014nm. The result suggested that using NIR to rapidly determinate the total ginsenosides content in ginseng powder were feasible.

Robust Variable Selection with Exponential Squared Loss.

PubMed

Wang, Xueqin; Jiang, Yunlu; Huang, Mian; Zhang, Heping

2013-04-01

Robust variable selection procedures through penalized regression have been gaining increased attention in the literature. They can be used to perform variable selection and are expected to yield robust estimates. However, to the best of our knowledge, the robustness of those penalized regression procedures has not been well characterized. In this paper, we propose a class of penalized robust regression estimators based on exponential squared loss. The motivation for this new procedure is that it enables us to characterize its robustness that has not been done for the existing procedures, while its performance is near optimal and superior to some recently developed methods. Specifically, under defined regularity conditions, our estimators are [Formula: see text] and possess the oracle property. Importantly, we show that our estimators can achieve the highest asymptotic breakdown point of 1/2 and that their influence functions are bounded with respect to the outliers in either the response or the covariate domain. We performed simulation studies to compare our proposed method with some recent methods, using the oracle method as the benchmark. We consider common sources of influential points. Our simulation studies reveal that our proposed method performs similarly to the oracle method in terms of the model error and the positive selection rate even in the presence of influential points. In contrast, other existing procedures have a much lower non-causal selection rate. Furthermore, we re-analyze the Boston Housing Price Dataset and the Plasma Beta-Carotene Level Dataset that are commonly used examples for regression diagnostics of influential points. Our analysis unravels the discrepancies of using our robust method versus the other penalized regression method, underscoring the importance of developing and applying robust penalized regression methods.

Robust Variable Selection with Exponential Squared Loss

PubMed Central

Wang, Xueqin; Jiang, Yunlu; Huang, Mian; Zhang, Heping

2013-01-01

Robust variable selection procedures through penalized regression have been gaining increased attention in the literature. They can be used to perform variable selection and are expected to yield robust estimates. However, to the best of our knowledge, the robustness of those penalized regression procedures has not been well characterized. In this paper, we propose a class of penalized robust regression estimators based on exponential squared loss. The motivation for this new procedure is that it enables us to characterize its robustness that has not been done for the existing procedures, while its performance is near optimal and superior to some recently developed methods. Specifically, under defined regularity conditions, our estimators are n-consistent and possess the oracle property. Importantly, we show that our estimators can achieve the highest asymptotic breakdown point of 1/2 and that their influence functions are bounded with respect to the outliers in either the response or the covariate domain. We performed simulation studies to compare our proposed method with some recent methods, using the oracle method as the benchmark. We consider common sources of influential points. Our simulation studies reveal that our proposed method performs similarly to the oracle method in terms of the model error and the positive selection rate even in the presence of influential points. In contrast, other existing procedures have a much lower non-causal selection rate. Furthermore, we re-analyze the Boston Housing Price Dataset and the Plasma Beta-Carotene Level Dataset that are commonly used examples for regression diagnostics of influential points. Our analysis unravels the discrepancies of using our robust method versus the other penalized regression method, underscoring the importance of developing and applying robust penalized regression methods. PMID:23913996

[Gaussian process regression and its application in near-infrared spectroscopy analysis].

PubMed

Feng, Ai-Ming; Fang, Li-Min; Lin, Min

2011-06-01

Gaussian process (GP) is applied in the present paper as a chemometric method to explore the complicated relationship between the near infrared (NIR) spectra and ingredients. After the outliers were detected by Monte Carlo cross validation (MCCV) method and removed from dataset, different preprocessing methods, such as multiplicative scatter correction (MSC), smoothing and derivate, were tried for the best performance of the models. Furthermore, uninformative variable elimination (UVE) was introduced as a variable selection technique and the characteristic wavelengths obtained were further employed as input for modeling. A public dataset with 80 NIR spectra of corn was introduced as an example for evaluating the new algorithm. The optimal models for oil, starch and protein were obtained by the GP regression method. The performance of the final models were evaluated according to the root mean square error of calibration (RMSEC), root mean square error of cross-validation (RMSECV), root mean square error of prediction (RMSEP) and correlation coefficient (r). The models give good calibration ability with r values above 0.99 and the prediction ability is also satisfactory with r values higher than 0.96. The overall results demonstrate that GP algorithm is an effective chemometric method and is promising for the NIR analysis.

Improved accuracy in quantitative laser-induced breakdown spectroscopy using sub-models

USGS Publications Warehouse

Anderson, Ryan; Clegg, Samuel M.; Frydenvang, Jens; Wiens, Roger C.; McLennan, Scott M.; Morris, Richard V.; Ehlmann, Bethany L.; Dyar, M. Darby

2017-01-01

Accurate quantitative analysis of diverse geologic materials is one of the primary challenges faced by the Laser-Induced Breakdown Spectroscopy (LIBS)-based ChemCam instrument on the Mars Science Laboratory (MSL) rover. The SuperCam instrument on the Mars 2020 rover, as well as other LIBS instruments developed for geochemical analysis on Earth or other planets, will face the same challenge. Consequently, part of the ChemCam science team has focused on the development of improved multivariate analysis calibrations methods. Developing a single regression model capable of accurately determining the composition of very different target materials is difficult because the response of an element’s emission lines in LIBS spectra can vary with the concentration of other elements. We demonstrate a conceptually simple “sub-model” method for improving the accuracy of quantitative LIBS analysis of diverse target materials. The method is based on training several regression models on sets of targets with limited composition ranges and then “blending” these “sub-models” into a single final result. Tests of the sub-model method show improvement in test set root mean squared error of prediction (RMSEP) for almost all cases. The sub-model method, using partial least squares regression (PLS), is being used as part of the current ChemCam quantitative calibration, but the sub-model method is applicable to any multivariate regression method and may yield similar improvements.

Parametric and Nonparametric Statistical Methods for Genomic Selection of Traits with Additive and Epistatic Genetic Architectures

PubMed Central

Howard, Réka; Carriquiry, Alicia L.; Beavis, William D.

2014-01-01

Parametric and nonparametric methods have been developed for purposes of predicting phenotypes. These methods are based on retrospective analyses of empirical data consisting of genotypic and phenotypic scores. Recent reports have indicated that parametric methods are unable to predict phenotypes of traits with known epistatic genetic architectures. Herein, we review parametric methods including least squares regression, ridge regression, Bayesian ridge regression, least absolute shrinkage and selection operator (LASSO), Bayesian LASSO, best linear unbiased prediction (BLUP), Bayes A, Bayes B, Bayes C, and Bayes Cπ. We also review nonparametric methods including Nadaraya-Watson estimator, reproducing kernel Hilbert space, support vector machine regression, and neural networks. We assess the relative merits of these 14 methods in terms of accuracy and mean squared error (MSE) using simulated genetic architectures consisting of completely additive or two-way epistatic interactions in an F2 population derived from crosses of inbred lines. Each simulated genetic architecture explained either 30% or 70% of the phenotypic variability. The greatest impact on estimates of accuracy and MSE was due to genetic architecture. Parametric methods were unable to predict phenotypic values when the underlying genetic architecture was based entirely on epistasis. Parametric methods were slightly better than nonparametric methods for additive genetic architectures. Distinctions among parametric methods for additive genetic architectures were incremental. Heritability, i.e., proportion of phenotypic variability, had the second greatest impact on estimates of accuracy and MSE. PMID:24727289

Partial Least Squares Regression Calibration of an Ultraviolet-Visible Spectrophotometer for Measurements of Chemical Oxygen Demand in Dye Wastewater

NASA Astrophysics Data System (ADS)

Mai, W.; Zhang, J.-F.; Zhao, X.-M.; Li, Z.; Xu, Z.-W.

2017-11-01

Wastewater from the dye industry is typically analyzed using a standard method for measurement of chemical oxygen demand (COD) or by a single-wavelength spectroscopic method. To overcome the disadvantages of these methods, ultraviolet-visible (UV-Vis) spectroscopy was combined with principal component regression (PCR) and partial least squares regression (PLSR) in this study. Unlike the standard method, this method does not require digestion of the samples for preparation. Experiments showed that the PLSR model offered high prediction performance for COD, with a mean relative error of about 5% for two dyes. This error is similar to that obtained with the standard method. In this study, the precision of the PLSR model decreased with the number of dye compounds present. It is likely that multiple models will be required in reality, and the complexity of a COD monitoring system would be greatly reduced if the PLSR model is used because it can include several dyes. UV-Vis spectroscopy with PLSR successfully enhanced the performance of COD prediction for dye wastewater and showed good potential for application in on-line water quality monitoring.

Penalized Multi-Way Partial Least Squares for Smooth Trajectory Decoding from Electrocorticographic (ECoG) Recording

PubMed Central

Eliseyev, Andrey; Aksenova, Tetiana

2016-01-01

In the current paper the decoding algorithms for motor-related BCI systems for continuous upper limb trajectory prediction are considered. Two methods for the smooth prediction, namely Sobolev and Polynomial Penalized Multi-Way Partial Least Squares (PLS) regressions, are proposed. The methods are compared to the Multi-Way Partial Least Squares and Kalman Filter approaches. The comparison demonstrated that the proposed methods combined the prediction accuracy of the algorithms of the PLS family and trajectory smoothness of the Kalman Filter. In addition, the prediction delay is significantly lower for the proposed algorithms than for the Kalman Filter approach. The proposed methods could be applied in a wide range of applications beyond neuroscience. PMID:27196417

Support vector machine regression (SVR/LS-SVM)--an alternative to neural networks (ANN) for analytical chemistry? Comparison of nonlinear methods on near infrared (NIR) spectroscopy data.

PubMed

Balabin, Roman M; Lomakina, Ekaterina I

2011-04-21

In this study, we make a general comparison of the accuracy and robustness of five multivariate calibration models: partial least squares (PLS) regression or projection to latent structures, polynomial partial least squares (Poly-PLS) regression, artificial neural networks (ANNs), and two novel techniques based on support vector machines (SVMs) for multivariate data analysis: support vector regression (SVR) and least-squares support vector machines (LS-SVMs). The comparison is based on fourteen (14) different datasets: seven sets of gasoline data (density, benzene content, and fractional composition/boiling points), two sets of ethanol gasoline fuel data (density and ethanol content), one set of diesel fuel data (total sulfur content), three sets of petroleum (crude oil) macromolecules data (weight percentages of asphaltenes, resins, and paraffins), and one set of petroleum resins data (resins content). Vibrational (near-infrared, NIR) spectroscopic data are used to predict the properties and quality coefficients of gasoline, biofuel/biodiesel, diesel fuel, and other samples of interest. The four systems presented here range greatly in composition, properties, strength of intermolecular interactions (e.g., van der Waals forces, H-bonds), colloid structure, and phase behavior. Due to the high diversity of chemical systems studied, general conclusions about SVM regression methods can be made. We try to answer the following question: to what extent can SVM-based techniques replace ANN-based approaches in real-world (industrial/scientific) applications? The results show that both SVR and LS-SVM methods are comparable to ANNs in accuracy. Due to the much higher robustness of the former, the SVM-based approaches are recommended for practical (industrial) application. This has been shown to be especially true for complicated, highly nonlinear objects.

Least-Squares Regression and Spectral Residual Augmented Classical Least-Squares Chemometric Models for Stability-Indicating Analysis of Agomelatine and Its Degradation Products: A Comparative Study.

PubMed

Naguib, Ibrahim A; Abdelrahman, Maha M; El Ghobashy, Mohamed R; Ali, Nesma A

2016-01-01

Two accurate, sensitive, and selective stability-indicating methods are developed and validated for simultaneous quantitative determination of agomelatine (AGM) and its forced degradation products (Deg I and Deg II), whether in pure forms or in pharmaceutical formulations. Partial least-squares regression (PLSR) and spectral residual augmented classical least-squares (SRACLS) are two chemometric models that are being subjected to a comparative study through handling UV spectral data in range (215-350 nm). For proper analysis, a three-factor, four-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 eight 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 AGM, Deg I, and Deg II with high selectivity and accuracy. The analysis results of the pharmaceutical formulations were statistically compared to the reference HPLC method, with no significant differences observed regarding accuracy and precision. The SRACLS model gives comparable results to the PLSR model; however, it keeps the qualitative spectral information of the classical least-squares algorithm for analyzed components.

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

NASA Technical Reports Server (NTRS)

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.

Development of Jet Noise Power Spectral Laws Using SHJAR Data

NASA Technical Reports Server (NTRS)

Khavaran, Abbas; Bridges, James

2009-01-01

High quality jet noise spectral data measured at the Aeroacoustic Propulsion Laboratory at the NASA Glenn Research Center is used to examine a number of jet noise scaling laws. Configurations considered in the present study consist of convergent and convergent-divergent axisymmetric nozzles. Following the work of Viswanathan, velocity power factors are estimated using a least squares fit on spectral power density as a function of jet temperature and observer angle. The regression parameters are scrutinized for their uncertainty within the desired confidence margins. As an immediate application of the velocity power laws, spectral density in supersonic jets are decomposed into their respective components attributed to the jet mixing noise and broadband shock associated noise. Subsequent application of the least squares method on the shock power intensity shows that the latter also scales with some power of the shock parameter. A modified shock parameter is defined in order to reduce the dependency of the regression factors on the nozzle design point within the uncertainty margins of the least squares method.

Least Square Fast Learning Network for modeling the combustion efficiency of a 300WM coal-fired boiler.

PubMed

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.

Acoustic-articulatory mapping in vowels by locally weighted regression

PubMed Central

McGowan, Richard S.; Berger, Michael A.

2009-01-01

A method for mapping between simultaneously measured articulatory and acoustic data is proposed. The method uses principal components analysis on the articulatory and acoustic variables, and mapping between the domains by locally weighted linear regression, or loess [Cleveland, W. S. (1979). J. Am. Stat. Assoc. 74, 829–836]. The latter method permits local variation in the slopes of the linear regression, assuming that the function being approximated is smooth. The methodology is applied to vowels of four speakers in the Wisconsin X-ray Microbeam Speech Production Database, with formant analysis. Results are examined in terms of (1) examples of forward (articulation-to-acoustics) mappings and inverse mappings, (2) distributions of local slopes and constants, (3) examples of correlations among slopes and constants, (4) root-mean-square error, and (5) sensitivity of formant frequencies to articulatory change. It is shown that the results are qualitatively correct and that loess performs better than global regression. The forward mappings show different root-mean-square error properties than the inverse mappings indicating that this method is better suited for the forward mappings than the inverse mappings, at least for the data chosen for the current study. Some preliminary results on sensitivity of the first two formant frequencies to the two most important articulatory principal components are presented. PMID:19813812

Using Weighted Least Squares Regression for Obtaining Langmuir Sorption Constants

USDA-ARS?s Scientific Manuscript database

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

Noncontact analysis of the fiber weight per unit area in prepreg by near-infrared spectroscopy.

PubMed

Jiang, B; Huang, Y D

2008-05-26

The fiber weight per unit area in prepreg is an important factor to ensure the quality of the composite products. Near-infrared spectroscopy (NIRS) technology together with a noncontact reflectance sources has been applied for quality analysis of the fiber weight per unit area. The range of the unit area fiber weight was 13.39-14.14mgcm(-2). The regression method was employed by partial least squares (PLS) and principal components regression (PCR). The calibration model was developed by 55 samples to determine the fiber weight per unit area in prepreg. The determination coefficient (R(2)), root mean square error of calibration (RMSEC) and root mean square error of prediction (RMSEP) were 0.82, 0.092, 0.099, respectively. The predicted values of the fiber weight per unit area in prepreg measured by NIRS technology were comparable to the values obtained by the reference method. For this technology, the noncontact reflectance sources focused directly on the sample with neither previous treatment nor manipulation. The results of the paired t-test revealed that there was no significant difference between the NIR method and the reference method. Besides, the prepreg could be analyzed one time within 20s without sample destruction.

Noninvasive and fast measurement of blood glucose in vivo by near infrared (NIR) spectroscopy

NASA Astrophysics Data System (ADS)

Jintao, Xue; Liming, Ye; Yufei, Liu; Chunyan, Li; Han, Chen

2017-05-01

This research was to develop a method for noninvasive and fast blood glucose assay in vivo. Near-infrared (NIR) spectroscopy, a more promising technique compared to other methods, was investigated in rats with diabetes and normal rats. Calibration models are generated by two different multivariate strategies: partial least squares (PLS) as linear regression method and artificial neural networks (ANN) as non-linear regression method. The PLS model was optimized individually by considering spectral range, spectral pretreatment methods and number of model factors, while the ANN model was studied individually by selecting spectral pretreatment methods, parameters of network topology, number of hidden neurons, and times of epoch. The results of the validation showed the two models were robust, accurate and repeatable. Compared to the ANN model, the performance of the PLS model was much better, with lower root mean square error of validation (RMSEP) of 0.419 and higher correlation coefficients (R) of 96.22%.

Robust Regression for Slope Estimation in Curriculum-Based Measurement Progress Monitoring

ERIC Educational Resources Information Center

Mercer, Sterett H.; Lyons, Alina F.; Johnston, Lauren E.; Millhoff, Courtney L.

2015-01-01

Although ordinary least-squares (OLS) regression has been identified as a preferred method to calculate rates of improvement for individual students during curriculum-based measurement (CBM) progress monitoring, OLS slope estimates are sensitive to the presence of extreme values. Robust estimators have been developed that are less biased by…

Partial least squares for efficient models of fecal indicator bacteria on Great Lakes beaches

USGS Publications Warehouse

Brooks, Wesley R.; Fienen, Michael N.; Corsi, Steven R.

2013-01-01

At public beaches, it is now common to mitigate the impact of water-borne pathogens by posting a swimmer's advisory when the concentration of fecal indicator bacteria (FIB) exceeds an action threshold. Since culturing the bacteria delays public notification when dangerous conditions exist, regression models are sometimes used to predict the FIB concentration based on readily-available environmental measurements. It is hard to know which environmental parameters are relevant to predicting FIB concentration, and the parameters are usually correlated, which can hurt the predictive power of a regression model. Here the method of partial least squares (PLS) is introduced to automate the regression modeling process. Model selection is reduced to the process of setting a tuning parameter to control the decision threshold that separates predicted exceedances of the standard from predicted non-exceedances. The method is validated by application to four Great Lakes beaches during the summer of 2010. Performance of the PLS models compares favorably to that of the existing state-of-the-art regression models at these four sites.

A component prediction method for flue gas of natural gas combustion based on nonlinear partial least squares method.

PubMed

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

2014-01-01

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

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

PubMed

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

2016-03-01

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. Copyright © 2015. Published by Elsevier Ltd.

Local-scale spatial modelling for interpolating climatic temperature variables to predict agricultural plant suitability

NASA Astrophysics Data System (ADS)

Webb, Mathew A.; Hall, Andrew; Kidd, Darren; Minansy, Budiman

2016-05-01

Assessment of local spatial climatic variability is important in the planning of planting locations for horticultural crops. This study investigated three regression-based calibration methods (i.e. traditional versus two optimized methods) to relate short-term 12-month data series from 170 temperature loggers and 4 weather station sites with data series from nearby long-term Australian Bureau of Meteorology climate stations. The techniques trialled to interpolate climatic temperature variables, such as frost risk, growing degree days (GDDs) and chill hours, were regression kriging (RK), regression trees (RTs) and random forests (RFs). All three calibration methods produced accurate results, with the RK-based calibration method delivering the most accurate validation measures: coefficients of determination ( R 2) of 0.92, 0.97 and 0.95 and root-mean-square errors of 1.30, 0.80 and 1.31 °C, for daily minimum, daily maximum and hourly temperatures, respectively. Compared with the traditional method of calibration using direct linear regression between short-term and long-term stations, the RK-based calibration method improved R 2 and reduced root-mean-square error (RMSE) by at least 5 % and 0.47 °C for daily minimum temperature, 1 % and 0.23 °C for daily maximum temperature and 3 % and 0.33 °C for hourly temperature. Spatial modelling indicated insignificant differences between the interpolation methods, with the RK technique tending to be the slightly better method due to the high degree of spatial autocorrelation between logger sites.

Inverse models: A necessary next step in ground-water modeling

USGS Publications Warehouse

Poeter, E.P.; Hill, M.C.

1997-01-01

Inverse models using, for example, nonlinear least-squares regression, provide capabilities that help modelers take full advantage of the insight available from ground-water models. However, lack of information about the requirements and benefits of inverse models is an obstacle to their widespread use. This paper presents a simple ground-water flow problem to illustrate the requirements and benefits of the nonlinear least-squares repression method of inverse modeling and discusses how these attributes apply to field problems. The benefits of inverse modeling include: (1) expedited determination of best fit parameter values; (2) quantification of the (a) quality of calibration, (b) data shortcomings and needs, and (c) confidence limits on parameter estimates and predictions; and (3) identification of issues that are easily overlooked during nonautomated calibration.Inverse models using, for example, nonlinear least-squares regression, provide capabilities that help modelers take full advantage of the insight available from ground-water models. However, lack of information about the requirements and benefits of inverse models is an obstacle to their widespread use. This paper presents a simple ground-water flow problem to illustrate the requirements and benefits of the nonlinear least-squares regression method of inverse modeling and discusses how these attributes apply to field problems. The benefits of inverse modeling include: (1) expedited determination of best fit parameter values; (2) quantification of the (a) quality of calibration, (b) data shortcomings and needs, and (c) confidence limits on parameter estimates and predictions; and (3) identification of issues that are easily overlooked during nonautomated calibration.

Comparison of Logistic Regression and Artificial Neural Network in Low Back Pain Prediction: Second National Health Survey

PubMed Central

Parsaeian, M; Mohammad, K; Mahmoudi, M; Zeraati, H

2012-01-01

Background: The purpose of this investigation was to compare empirically predictive ability of an artificial neural network with a logistic regression in prediction of low back pain. Methods: Data from the second national health survey were considered in this investigation. This data includes the information of low back pain and its associated risk factors among Iranian people aged 15 years and older. Artificial neural network and logistic regression models were developed using a set of 17294 data and they were validated in a test set of 17295 data. Hosmer and Lemeshow recommendation for model selection was used in fitting the logistic regression. A three-layer perceptron with 9 inputs, 3 hidden and 1 output neurons was employed. The efficiency of two models was compared by receiver operating characteristic analysis, root mean square and -2 Loglikelihood criteria. Results: The area under the ROC curve (SE), root mean square and -2Loglikelihood of the logistic regression was 0.752 (0.004), 0.3832 and 14769.2, respectively. The area under the ROC curve (SE), root mean square and -2Loglikelihood of the artificial neural network was 0.754 (0.004), 0.3770 and 14757.6, respectively. Conclusions: Based on these three criteria, artificial neural network would give better performance than logistic regression. Although, the difference is statistically significant, it does not seem to be clinically significant. PMID:23113198

On Using the Average Intercorrelation Among Predictor Variables and Eigenvector Orientation to Choose a Regression Solution.

ERIC Educational Resources Information Center

Mugrage, Beverly; And Others

Three ridge regression solutions are compared with ordinary least squares regression and with principal components regression using all components. Ridge regression, particularly the Lawless-Wang solution, out-performed ordinary least squares regression and the principal components solution on the criteria of stability of coefficient and closeness…

Measurement System Characterization in the Presence of Measurement Errors

NASA Technical Reports Server (NTRS)

Commo, Sean A.

2012-01-01

In the calibration of a measurement system, data are collected in order to estimate a mathematical model between one or more factors of interest and a response. Ordinary least squares is a method employed to estimate the regression coefficients in the model. The method assumes that the factors are known without error; yet, it is implicitly known that the factors contain some uncertainty. In the literature, this uncertainty is known as measurement error. The measurement error affects both the estimates of the model coefficients and the prediction, or residual, errors. There are some methods, such as orthogonal least squares, that are employed in situations where measurement errors exist, but these methods do not directly incorporate the magnitude of the measurement errors. This research proposes a new method, known as modified least squares, that combines the principles of least squares with knowledge about the measurement errors. This knowledge is expressed in terms of the variance ratio - the ratio of response error variance to measurement error variance.

Determination of volatile compounds in wine by gas chromatography-flame ionization detection: comparison between the U.S. Environmental Protection Agency 3sigma approach and Hubaux-Vos calculation of detection limits using ordinary and bivariate least squares.

PubMed

Caruso, Rosario; Scordino, Monica; Traulo, Pasqualino; Gagliano, Giacomo

2012-01-01

A capillary GC-flame ionization detection (FID) method to determine volatile compounds (ethyl acetate, 1,1-diethoxyethane, methyl alcohol, 1-propanol, 2-methyl-1-propanol, 2-methyl-1-butanol, 3-methyl-1-butanol, 1-butanol, and 2-butanol) in wine was investigated in terms of calculation of detection limits and calibration method. The main objectives were: (1) calculation of regression coefficient parameters by ordinary least-squares (OLS) and bivariate least-squares (BLS) regression models, taking into account errors in both axes; (2) estimation of linear dynamic range (LDR) according to International Conference on Harmonization recommendations; (3) performance evaluation of a method by using three different internal standards (ISs) such as acetonitrile, acetone, and 1-pentanol; (4) evaluation of LODs according to the U.S. Environmental Protection Agency (EPA) 3sigma approach and the Hubaux-Vos (H-V) method; (5) application of H-V theory to a gas chromatographic analytical method and to a food matrix; and (6) accuracy assessment of the method relative to methyl alcohol content through a Unione Italiana Vini (UIV) interlaboratory proficiency test. Calibration curves calculated via BLS and OLS show similar slopes, while intercepts are closer to zero in the first case, independent of the chosen IS. The studied ISs show a substantially equivalent behavior, even though the IS closer to the analyte retention time seems to be more appropriate in terms of LDR and LOD. Results indicate an underestimation of LODs using the EPA 3sigma approach instead of the more realistic H-V method, both with OLS and BLS regression models. Methanol contents compared with UIV average values indicate recovery between 90 and 110%.

Improved accuracy in quantitative laser-induced breakdown spectroscopy using sub-models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anderson, Ryan B.; Clegg, Samuel M.; Frydenvang, Jens

We report that accurate quantitative analysis of diverse geologic materials is one of the primary challenges faced by the Laser-Induced Breakdown Spectroscopy (LIBS)-based ChemCam instrument on the Mars Science Laboratory (MSL) rover. The SuperCam instrument on the Mars 2020 rover, as well as other LIBS instruments developed for geochemical analysis on Earth or other planets, will face the same challenge. Consequently, part of the ChemCam science team has focused on the development of improved multivariate analysis calibrations methods. Developing a single regression model capable of accurately determining the composition of very different target materials is difficult because the response ofmore » an element’s emission lines in LIBS spectra can vary with the concentration of other elements. We demonstrate a conceptually simple “submodel” method for improving the accuracy of quantitative LIBS analysis of diverse target materials. The method is based on training several regression models on sets of targets with limited composition ranges and then “blending” these “sub-models” into a single final result. Tests of the sub-model method show improvement in test set root mean squared error of prediction (RMSEP) for almost all cases. Lastly, the sub-model method, using partial least squares regression (PLS), is being used as part of the current ChemCam quantitative calibration, but the sub-model method is applicable to any multivariate regression method and may yield similar improvements.« less

Improved accuracy in quantitative laser-induced breakdown spectroscopy using sub-models

DOE PAGES

Anderson, Ryan B.; Clegg, Samuel M.; Frydenvang, Jens; ...

2016-12-15

We report that accurate quantitative analysis of diverse geologic materials is one of the primary challenges faced by the Laser-Induced Breakdown Spectroscopy (LIBS)-based ChemCam instrument on the Mars Science Laboratory (MSL) rover. The SuperCam instrument on the Mars 2020 rover, as well as other LIBS instruments developed for geochemical analysis on Earth or other planets, will face the same challenge. Consequently, part of the ChemCam science team has focused on the development of improved multivariate analysis calibrations methods. Developing a single regression model capable of accurately determining the composition of very different target materials is difficult because the response ofmore » an element’s emission lines in LIBS spectra can vary with the concentration of other elements. We demonstrate a conceptually simple “submodel” method for improving the accuracy of quantitative LIBS analysis of diverse target materials. The method is based on training several regression models on sets of targets with limited composition ranges and then “blending” these “sub-models” into a single final result. Tests of the sub-model method show improvement in test set root mean squared error of prediction (RMSEP) for almost all cases. Lastly, the sub-model method, using partial least squares regression (PLS), is being used as part of the current ChemCam quantitative calibration, but the sub-model method is applicable to any multivariate regression method and may yield similar improvements.« less

Membrane Introduction Mass Spectrometry Combined with an Orthogonal Partial-Least Squares Calibration Model for Mixture Analysis.

PubMed

Li, Min; Zhang, Lu; Yao, Xiaolong; Jiang, Xingyu

2017-01-01

The emerging membrane introduction mass spectrometry technique has been successfully used to detect benzene, toluene, ethyl benzene and xylene (BTEX), while overlapped spectra have unfortunately hindered its further application to the analysis of mixtures. Multivariate calibration, an efficient method to analyze mixtures, has been widely applied. In this paper, we compared univariate and multivariate analyses for quantification of the individual components of mixture samples. The results showed that the univariate analysis creates poor models with regression coefficients of 0.912, 0.867, 0.440 and 0.351 for BTEX, respectively. For multivariate analysis, a comparison to the partial-least squares (PLS) model shows that the orthogonal partial-least squares (OPLS) regression exhibits an optimal performance with regression coefficients of 0.995, 0.999, 0.980 and 0.976, favorable calibration parameters (RMSEC and RMSECV) and a favorable validation parameter (RMSEP). Furthermore, the OPLS exhibits a good recovery of 73.86 - 122.20% and relative standard deviation (RSD) of the repeatability of 1.14 - 4.87%. Thus, MIMS coupled with the OPLS regression provides an optimal approach for a quantitative BTEX mixture analysis in monitoring and predicting water pollution.

Technique for estimating the 2- to 500-year flood discharges on unregulated streams in rural Missouri

USGS Publications Warehouse

Alexander, Terry W.; Wilson, Gary L.

1995-01-01

A generalized least-squares regression technique was used to relate the 2- to 500-year flood discharges from 278 selected streamflow-gaging stations to statistically significant basin characteristics. The regression relations (estimating equations) were defined for three hydrologic regions (I, II, and III) in rural Missouri. Ordinary least-squares regression analyses indicate that drainage area (Regions I, II, and III) and main-channel slope (Regions I and II) are the only basin characteristics needed for computing the 2- to 500-year design-flood discharges at gaged or ungaged stream locations. The resulting generalized least-squares regression equations provide a technique for estimating the 2-, 5-, 10-, 25-, 50-, 100-, and 500-year flood discharges on unregulated streams in rural Missouri. The regression equations for Regions I and II were developed from stream-flow-gaging stations with drainage areas ranging from 0.13 to 11,500 square miles and 0.13 to 14,000 square miles, and main-channel slopes ranging from 1.35 to 150 feet per mile and 1.20 to 279 feet per mile. The regression equations for Region III were developed from streamflow-gaging stations with drainage areas ranging from 0.48 to 1,040 square miles. Standard errors of estimate for the generalized least-squares regression equations in Regions I, II, and m ranged from 30 to 49 percent.

Fast function-on-scalar regression with penalized basis expansions.

PubMed

Reiss, Philip T; Huang, Lei; Mennes, Maarten

2010-01-01

Regression models for functional responses and scalar predictors are often fitted by means of basis functions, with quadratic roughness penalties applied to avoid overfitting. The fitting approach described by Ramsay and Silverman in the 1990 s amounts to a penalized ordinary least squares (P-OLS) estimator of the coefficient functions. We recast this estimator as a generalized ridge regression estimator, and present a penalized generalized least squares (P-GLS) alternative. We describe algorithms by which both estimators can be implemented, with automatic selection of optimal smoothing parameters, in a more computationally efficient manner than has heretofore been available. We discuss pointwise confidence intervals for the coefficient functions, simultaneous inference by permutation tests, and model selection, including a novel notion of pointwise model selection. P-OLS and P-GLS are compared in a simulation study. Our methods are illustrated with an analysis of age effects in a functional magnetic resonance imaging data set, as well as a reanalysis of a now-classic Canadian weather data set. An R package implementing the methods is publicly available.

Durbin-Watson partial least-squares regression applied to MIR data on adulteration with edible oils of different origins.

PubMed

Jović, Ozren

2016-12-15

A novel method for quantitative prediction and variable-selection on spectroscopic data, called Durbin-Watson partial least-squares regression (dwPLS), is proposed in this paper. The idea is to inspect serial correlation in infrared data that is known to consist of highly correlated neighbouring variables. The method selects only those variables whose intervals have a lower Durbin-Watson statistic (dw) than a certain optimal cutoff. For each interval, dw is calculated on a vector of regression coefficients. Adulteration of cold-pressed linseed oil (L), a well-known nutrient beneficial to health, is studied in this work by its being mixed with cheaper oils: rapeseed oil (R), sesame oil (Se) and sunflower oil (Su). The samples for each botanical origin of oil vary with respect to producer, content and geographic origin. The results obtained indicate that MIR-ATR, combined with dwPLS could be implemented to quantitative determination of edible-oil adulteration. Copyright © 2016 Elsevier Ltd. All rights reserved.

A quasi-Monte-Carlo comparison of parametric and semiparametric regression methods for heavy-tailed and non-normal data: an application to healthcare costs.

PubMed

Jones, Andrew M; Lomas, James; Moore, Peter T; Rice, Nigel

2016-10-01

We conduct a quasi-Monte-Carlo comparison of the recent developments in parametric and semiparametric regression methods for healthcare costs, both against each other and against standard practice. The population of English National Health Service hospital in-patient episodes for the financial year 2007-2008 (summed for each patient) is randomly divided into two equally sized subpopulations to form an estimation set and a validation set. Evaluating out-of-sample using the validation set, a conditional density approximation estimator shows considerable promise in forecasting conditional means, performing best for accuracy of forecasting and among the best four for bias and goodness of fit. The best performing model for bias is linear regression with square-root-transformed dependent variables, whereas a generalized linear model with square-root link function and Poisson distribution performs best in terms of goodness of fit. Commonly used models utilizing a log-link are shown to perform badly relative to other models considered in our comparison.

Rapid Detection of Volatile Oil in Mentha haplocalyx by Near-Infrared Spectroscopy and Chemometrics.

PubMed

Yan, Hui; Guo, Cheng; Shao, Yang; Ouyang, Zhen

2017-01-01

Near-infrared spectroscopy combined with partial least squares regression (PLSR) and support vector machine (SVM) was applied for the rapid determination of chemical component of volatile oil content in Mentha haplocalyx . The effects of data pre-processing methods on the accuracy of the PLSR calibration models were investigated. The performance of the final model was evaluated according to the correlation coefficient ( R ) and root mean square error of prediction (RMSEP). For PLSR model, the best preprocessing method combination was first-order derivative, standard normal variate transformation (SNV), and mean centering, which had of 0.8805, of 0.8719, RMSEC of 0.091, and RMSEP of 0.097, respectively. The wave number variables linking to volatile oil are from 5500 to 4000 cm-1 by analyzing the loading weights and variable importance in projection (VIP) scores. For SVM model, six LVs (less than seven LVs in PLSR model) were adopted in model, and the result was better than PLSR model. The and were 0.9232 and 0.9202, respectively, with RMSEC and RMSEP of 0.084 and 0.082, respectively, which indicated that the predicted values were accurate and reliable. This work demonstrated that near infrared reflectance spectroscopy with chemometrics could be used to rapidly detect the main content volatile oil in M. haplocalyx . The quality of medicine directly links to clinical efficacy, thus, it is important to control the quality of Mentha haplocalyx . Near-infrared spectroscopy combined with partial least squares regression (PLSR) and support vector machine (SVM) was applied for the rapid determination of chemical component of volatile oil content in Mentha haplocalyx . For SVM model, 6 LVs (less than 7 LVs in PLSR model) were adopted in model, and the result was better than PLSR model. It demonstrated that near infrared reflectance spectroscopy with chemometrics could be used to rapidly detect the main content volatile oil in Mentha haplocalyx . Abbreviations used: 1 st der: First-order derivative; 2 nd der: Second-order derivative; LOO: Leave-one-out; LVs: Latent variables; MC: Mean centering, NIR: Near-infrared; NIRS: Near infrared spectroscopy; PCR: Principal component regression, PLSR: Partial least squares regression; RBF: Radial basis function; RMSEC: Root mean square error of cross validation, RMSEC: Root mean square error of calibration; RMSEP: Root mean square error of prediction; SNV: Standard normal variate transformation; SVM: Support vector machine; VIP: Variable Importance in projection.

Error Covariance Penalized Regression: A novel multivariate model combining penalized regression with multivariate error structure.

PubMed

Allegrini, Franco; Braga, Jez W B; Moreira, Alessandro C O; Olivieri, Alejandro C

2018-06-29

A new multivariate regression model, named Error Covariance Penalized Regression (ECPR) is presented. Following a penalized regression strategy, the proposed model incorporates information about the measurement error structure of the system, using the error covariance matrix (ECM) as a penalization term. Results are reported from both simulations and experimental data based on replicate mid and near infrared (MIR and NIR) spectral measurements. The results for ECPR are better under non-iid conditions when compared with traditional first-order multivariate methods such as ridge regression (RR), principal component regression (PCR) and partial least-squares regression (PLS). Copyright © 2018 Elsevier B.V. All rights reserved.

Use of partial least squares regression for the multivariate calibration of hazardous air pollutants in open-path FT-IR spectrometry

NASA Astrophysics Data System (ADS)

Hart, Brian K.; Griffiths, Peter R.

1998-06-01

Partial least squares (PLS) regression has been evaluated as a robust calibration technique for over 100 hazardous air pollutants (HAPs) measured by open path Fourier transform infrared (OP/FT-IR) spectrometry. PLS has the advantage over the current recommended calibration method of classical least squares (CLS), in that it can look at the whole useable spectrum (700-1300 cm-1, 2000-2150 cm-1, and 2400-3000 cm-1), and detect several analytes simultaneously. Up to one hundred HAPs synthetically added to OP/FT-IR backgrounds have been simultaneously calibrated and detected using PLS. PLS also has the advantage in requiring less preprocessing of spectra than that which is required in CLS calibration schemes, allowing PLS to provide user independent real-time analysis of OP/FT-IR spectra.

An automated ranking platform for machine learning regression models for meat spoilage prediction using multi-spectral imaging and metabolic profiling.

PubMed

Estelles-Lopez, Lucia; Ropodi, Athina; Pavlidis, Dimitris; Fotopoulou, Jenny; Gkousari, Christina; Peyrodie, Audrey; Panagou, Efstathios; Nychas, George-John; Mohareb, Fady

2017-09-01

Over the past decade, analytical approaches based on vibrational spectroscopy, hyperspectral/multispectral imagining and biomimetic sensors started gaining popularity as rapid and efficient methods for assessing food quality, safety and authentication; as a sensible alternative to the expensive and time-consuming conventional microbiological techniques. Due to the multi-dimensional nature of the data generated from such analyses, the output needs to be coupled with a suitable statistical approach or machine-learning algorithms before the results can be interpreted. Choosing the optimum pattern recognition or machine learning approach for a given analytical platform is often challenging and involves a comparative analysis between various algorithms in order to achieve the best possible prediction accuracy. In this work, "MeatReg", a web-based application is presented, able to automate the procedure of identifying the best machine learning method for comparing data from several analytical techniques, to predict the counts of microorganisms responsible of meat spoilage regardless of the packaging system applied. In particularly up to 7 regression methods were applied and these are ordinary least squares regression, stepwise linear regression, partial least square regression, principal component regression, support vector regression, random forest and k-nearest neighbours. MeatReg" was tested with minced beef samples stored under aerobic and modified atmosphere packaging and analysed with electronic nose, HPLC, FT-IR, GC-MS and Multispectral imaging instrument. Population of total viable count, lactic acid bacteria, pseudomonads, Enterobacteriaceae and B. thermosphacta, were predicted. As a result, recommendations of which analytical platforms are suitable to predict each type of bacteria and which machine learning methods to use in each case were obtained. The developed system is accessible via the link: www.sorfml.com. Copyright © 2017 Elsevier Ltd. All rights reserved.

A robust nonparametric framework for reconstruction of stochastic differential equation models

NASA Astrophysics Data System (ADS)

Rajabzadeh, Yalda; Rezaie, Amir Hossein; Amindavar, Hamidreza

2016-05-01

In this paper, we employ a nonparametric framework to robustly estimate the functional forms of drift and diffusion terms from discrete stationary time series. The proposed method significantly improves the accuracy of the parameter estimation. In this framework, drift and diffusion coefficients are modeled through orthogonal Legendre polynomials. We employ the least squares regression approach along with the Euler-Maruyama approximation method to learn coefficients of stochastic model. Next, a numerical discrete construction of mean squared prediction error (MSPE) is established to calculate the order of Legendre polynomials in drift and diffusion terms. We show numerically that the new method is robust against the variation in sample size and sampling rate. The performance of our method in comparison with the kernel-based regression (KBR) method is demonstrated through simulation and real data. In case of real dataset, we test our method for discriminating healthy electroencephalogram (EEG) signals from epilepsy ones. We also demonstrate the efficiency of the method through prediction in the financial data. In both simulation and real data, our algorithm outperforms the KBR method.

Modelling fourier regression for time series data- a case study: modelling inflation in foods sector in Indonesia

NASA Astrophysics Data System (ADS)

Prahutama, Alan; Suparti; Wahyu Utami, Tiani

2018-03-01

Regression analysis is an analysis to model the relationship between response variables and predictor variables. The parametric approach to the regression model is very strict with the assumption, but nonparametric regression model isn’t need assumption of model. Time series data is the data of a variable that is observed based on a certain time, so if the time series data wanted to be modeled by regression, then we should determined the response and predictor variables first. Determination of the response variable in time series is variable in t-th (yt), while the predictor variable is a significant lag. In nonparametric regression modeling, one developing approach is to use the Fourier series approach. One of the advantages of nonparametric regression approach using Fourier series is able to overcome data having trigonometric distribution. In modeling using Fourier series needs parameter of K. To determine the number of K can be used Generalized Cross Validation method. In inflation modeling for the transportation sector, communication and financial services using Fourier series yields an optimal K of 120 parameters with R-square 99%. Whereas if it was modeled by multiple linear regression yield R-square 90%.

Optimizing methods for linking cinematic features to fMRI data.

PubMed

Kauttonen, Janne; Hlushchuk, Yevhen; Tikka, Pia

2015-04-15

One of the challenges of naturalistic neurosciences using movie-viewing experiments is how to interpret observed brain activations in relation to the multiplicity of time-locked stimulus features. As previous studies have shown less inter-subject synchronization across viewers of random video footage than story-driven films, new methods need to be developed for analysis of less story-driven contents. To optimize the linkage between our fMRI data collected during viewing of a deliberately non-narrative silent film 'At Land' by Maya Deren (1944) and its annotated content, we combined the method of elastic-net regularization with the model-driven linear regression and the well-established data-driven independent component analysis (ICA) and inter-subject correlation (ISC) methods. In the linear regression analysis, both IC and region-of-interest (ROI) time-series were fitted with time-series of a total of 36 binary-valued and one real-valued tactile annotation of film features. The elastic-net regularization and cross-validation were applied in the ordinary least-squares linear regression in order to avoid over-fitting due to the multicollinearity of regressors, the results were compared against both the partial least-squares (PLS) regression and the un-regularized full-model regression. Non-parametric permutation testing scheme was applied to evaluate the statistical significance of regression. We found statistically significant correlation between the annotation model and 9 ICs out of 40 ICs. Regression analysis was also repeated for a large set of cubic ROIs covering the grey matter. Both IC- and ROI-based regression analyses revealed activations in parietal and occipital regions, with additional smaller clusters in the frontal lobe. Furthermore, we found elastic-net based regression more sensitive than PLS and un-regularized regression since it detected a larger number of significant ICs and ROIs. Along with the ISC ranking methods, our regression analysis proved a feasible method for ordering the ICs based on their functional relevance to the annotated cinematic features. The novelty of our method is - in comparison to the hypothesis-driven manual pre-selection and observation of some individual regressors biased by choice - in applying data-driven approach to all content features simultaneously. We found especially the combination of regularized regression and ICA useful when analyzing fMRI data obtained using non-narrative movie stimulus with a large set of complex and correlated features. Copyright © 2015. Published by Elsevier Inc.

Predicting recreational water quality advisories: A comparison of statistical methods

USGS Publications Warehouse

Brooks, Wesley R.; Corsi, Steven R.; Fienen, Michael N.; Carvin, Rebecca B.

2016-01-01

Epidemiological studies indicate that fecal indicator bacteria (FIB) in beach water are associated with illnesses among people having contact with the water. In order to mitigate public health impacts, many beaches are posted with an advisory when the concentration of FIB exceeds a beach action value. The most commonly used method of measuring FIB concentration takes 18–24 h before returning a result. In order to avoid the 24 h lag, it has become common to ”nowcast” the FIB concentration using statistical regressions on environmental surrogate variables. Most commonly, nowcast models are estimated using ordinary least squares regression, but other regression methods from the statistical and machine learning literature are sometimes used. This study compares 14 regression methods across 7 Wisconsin beaches to identify which consistently produces the most accurate predictions. A random forest model is identified as the most accurate, followed by multiple regression fit using the adaptive LASSO.

A robust ridge regression approach in the presence of both multicollinearity and outliers in the data

NASA Astrophysics Data System (ADS)

Shariff, Nurul Sima Mohamad; Ferdaos, Nur Aqilah

2017-08-01

Multicollinearity often leads to inconsistent and unreliable parameter estimates in regression analysis. This situation will be more severe in the presence of outliers it will cause fatter tails in the error distributions than the normal distributions. The well-known procedure that is robust to multicollinearity problem is the ridge regression method. This method however is expected to be affected by the presence of outliers due to some assumptions imposed in the modeling procedure. Thus, the robust version of existing ridge method with some modification in the inverse matrix and the estimated response value is introduced. The performance of the proposed method is discussed and comparisons are made with several existing estimators namely, Ordinary Least Squares (OLS), ridge regression and robust ridge regression based on GM-estimates. The finding of this study is able to produce reliable parameter estimates in the presence of both multicollinearity and outliers in the data.

Semisupervised Clustering by Iterative Partition and Regression with Neuroscience Applications

PubMed Central

Qian, Guoqi; Wu, Yuehua; Ferrari, Davide; Qiao, Puxue; Hollande, Frédéric

2016-01-01

Regression clustering is a mixture of unsupervised and supervised statistical learning and data mining method which is found in a wide range of applications including artificial intelligence and neuroscience. It performs unsupervised learning when it clusters the data according to their respective unobserved regression hyperplanes. The method also performs supervised learning when it fits regression hyperplanes to the corresponding data clusters. Applying regression clustering in practice requires means of determining the underlying number of clusters in the data, finding the cluster label of each data point, and estimating the regression coefficients of the model. In this paper, we review the estimation and selection issues in regression clustering with regard to the least squares and robust statistical methods. We also provide a model selection based technique to determine the number of regression clusters underlying the data. We further develop a computing procedure for regression clustering estimation and selection. Finally, simulation studies are presented for assessing the procedure, together with analyzing a real data set on RGB cell marking in neuroscience to illustrate and interpret the method. PMID:27212939

Linear Least Squares for Correlated Data

NASA Technical Reports Server (NTRS)

Dean, Edwin B.

1988-01-01

Throughout the literature authors have consistently discussed the suspicion that regression results were less than satisfactory when the independent variables were correlated. Camm, Gulledge, and Womer, and Womer and Marcotte provide excellent applied examples of these concerns. Many authors have obtained partial solutions for this problem as discussed by Womer and Marcotte and Wonnacott and Wonnacott, which result in generalized least squares algorithms to solve restrictive cases. This paper presents a simple but relatively general multivariate method for obtaining linear least squares coefficients which are free of the statistical distortion created by correlated independent variables.

A generalized least squares regression approach for computing effect sizes in single-case research: application examples.

PubMed

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

2011-06-01

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 treatment effect from baseline to treatment phases in standard deviation units. In this paper, the method is applied to two published examples using common single case designs (i.e., withdrawal and multiple-baseline). The results from these studies are described, and the method is compared to ten desirable criteria for single-case effect sizes. Based on the results of this application, we conclude with observations about the use of GLS as a support to visual analysis, provide recommendations for future research, and describe implications for practice. Copyright © 2011 Society for the Study of School Psychology. Published by Elsevier Ltd. All rights reserved.

An open-access CMIP5 pattern library for temperature and precipitation: Description and methodology

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lynch, Cary D.; Hartin, Corinne A.; Bond-Lamberty, Benjamin

Pattern scaling is used to efficiently emulate general circulation models and explore uncertainty in climate projections under multiple forcing scenarios. Pattern scaling methods assume that local climate changes scale with a global mean temperature increase, allowing for spatial patterns to be generated for multiple models for any future emission scenario. For uncertainty quantification and probabilistic statistical analysis, a library of patterns with descriptive statistics for each file would be beneficial, but such a library does not presently exist. Of the possible techniques used to generate patterns, the two most prominent are the delta and least squared regression methods. We exploremore » the differences and statistical significance between patterns generated by each method and assess performance of the generated patterns across methods and scenarios. Differences in patterns across seasons between methods and epochs were largest in high latitudes (60-90°N/S). Bias and mean errors between modeled and pattern predicted output from the linear regression method were smaller than patterns generated by the delta method. Across scenarios, differences in the linear regression method patterns were more statistically significant, especially at high latitudes. We found that pattern generation methodologies were able to approximate the forced signal of change to within ≤ 0.5°C, but choice of pattern generation methodology for pattern scaling purposes should be informed by user goals and criteria. As a result, this paper describes our library of least squared regression patterns from all CMIP5 models for temperature and precipitation on an annual and sub-annual basis, along with the code used to generate these patterns.« less

An open-access CMIP5 pattern library for temperature and precipitation: Description and methodology

DOE PAGES

Lynch, Cary D.; Hartin, Corinne A.; Bond-Lamberty, Benjamin; ...

2017-05-15

Pattern scaling is used to efficiently emulate general circulation models and explore uncertainty in climate projections under multiple forcing scenarios. Pattern scaling methods assume that local climate changes scale with a global mean temperature increase, allowing for spatial patterns to be generated for multiple models for any future emission scenario. For uncertainty quantification and probabilistic statistical analysis, a library of patterns with descriptive statistics for each file would be beneficial, but such a library does not presently exist. Of the possible techniques used to generate patterns, the two most prominent are the delta and least squared regression methods. We exploremore » the differences and statistical significance between patterns generated by each method and assess performance of the generated patterns across methods and scenarios. Differences in patterns across seasons between methods and epochs were largest in high latitudes (60-90°N/S). Bias and mean errors between modeled and pattern predicted output from the linear regression method were smaller than patterns generated by the delta method. Across scenarios, differences in the linear regression method patterns were more statistically significant, especially at high latitudes. We found that pattern generation methodologies were able to approximate the forced signal of change to within ≤ 0.5°C, but choice of pattern generation methodology for pattern scaling purposes should be informed by user goals and criteria. As a result, this paper describes our library of least squared regression patterns from all CMIP5 models for temperature and precipitation on an annual and sub-annual basis, along with the code used to generate these patterns.« less

Selective Weighted Least Squares Method for Fourier Transform Infrared Quantitative Analysis.

PubMed

Wang, Xin; Li, Yan; Wei, Haoyun; Chen, Xia

2017-06-01

Classical least squares (CLS) regression is a popular multivariate statistical method used frequently for quantitative analysis using Fourier transform infrared (FT-IR) spectrometry. Classical least squares provides the best unbiased estimator for uncorrelated residual errors with zero mean and equal variance. However, the noise in FT-IR spectra, which accounts for a large portion of the residual errors, is heteroscedastic. Thus, if this noise with zero mean dominates in the residual errors, the weighted least squares (WLS) regression method described in this paper is a better estimator than CLS. However, if bias errors, such as the residual baseline error, are significant, WLS may perform worse than CLS. In this paper, we compare the effect of noise and bias error in using CLS and WLS in quantitative analysis. Results indicated that for wavenumbers with low absorbance, the bias error significantly affected the error, such that the performance of CLS is better than that of WLS. However, for wavenumbers with high absorbance, the noise significantly affected the error, and WLS proves to be better than CLS. Thus, we propose a selective weighted least squares (SWLS) regression that processes data with different wavenumbers using either CLS or WLS based on a selection criterion, i.e., lower or higher than an absorbance threshold. The effects of various factors on the optimal threshold value (OTV) for SWLS have been studied through numerical simulations. These studies reported that: (1) the concentration and the analyte type had minimal effect on OTV; and (2) the major factor that influences OTV is the ratio between the bias error and the standard deviation of the noise. The last part of this paper is dedicated to quantitative analysis of methane gas spectra, and methane/toluene mixtures gas spectra as measured using FT-IR spectrometry and CLS, WLS, and SWLS. The standard error of prediction (SEP), bias of prediction (bias), and the residual sum of squares of the errors (RSS) from the three quantitative analyses were compared. In methane gas analysis, SWLS yielded the lowest SEP and RSS among the three methods. In methane/toluene mixture gas analysis, a modification of the SWLS has been presented to tackle the bias error from other components. The SWLS without modification presents the lowest SEP in all cases but not bias and RSS. The modification of SWLS reduced the bias, which showed a lower RSS than CLS, especially for small components.

Determination of total iron-reactive phenolics, anthocyanins and tannins in wine grapes of skins and seeds based on near-infrared hyperspectral imaging.

PubMed

Zhang, Ni; Liu, Xu; Jin, Xiaoduo; Li, Chen; Wu, Xuan; Yang, Shuqin; Ning, Jifeng; Yanne, Paul

2017-12-15

Phenolics contents in wine grapes are key indicators for assessing ripeness. Near-infrared hyperspectral images during ripening have been explored to achieve an effective method for predicting phenolics contents. Principal component regression (PCR), partial least squares regression (PLSR) and support vector regression (SVR) models were built, respectively. The results show that SVR behaves globally better than PLSR and PCR, except in predicting tannins content of seeds. For the best prediction results, the squared correlation coefficient and root mean square error reached 0.8960 and 0.1069g/L (+)-catechin equivalents (CE), respectively, for tannins in skins, 0.9065 and 0.1776 (g/L CE) for total iron-reactive phenolics (TIRP) in skins, 0.8789 and 0.1442 (g/L M3G) for anthocyanins in skins, 0.9243 and 0.2401 (g/L CE) for tannins in seeds, and 0.8790 and 0.5190 (g/L CE) for TIRP in seeds. Our results indicated that NIR hyperspectral imaging has good prospects for evaluation of phenolics in wine grapes. Copyright © 2017 Elsevier Ltd. All rights reserved.

Salting-out assisted liquid-liquid extraction and partial least squares regression to assay low molecular weight polycyclic aromatic hydrocarbons leached from soils and sediments

NASA Astrophysics Data System (ADS)

Bressan, Lucas P.; do Nascimento, Paulo Cícero; Schmidt, Marcella E. P.; Faccin, Henrique; de Machado, Leandro Carvalho; Bohrer, Denise

2017-02-01

A novel method was developed to determine low molecular weight polycyclic aromatic hydrocarbons in aqueous leachates from soils and sediments using a salting-out assisted liquid-liquid extraction, synchronous fluorescence spectrometry and a multivariate calibration technique. Several experimental parameters were controlled and the optimum conditions were: sodium carbonate as the salting-out agent at concentration of 2 mol L- 1, 3 mL of acetonitrile as extraction solvent, 6 mL of aqueous leachate, vortexing for 5 min and centrifuging at 4000 rpm for 5 min. The partial least squares calibration was optimized to the lowest values of root mean squared error and five latent variables were chosen for each of the targeted compounds. The regression coefficients for the true versus predicted concentrations were higher than 0.99. Figures of merit for the multivariate method were calculated, namely sensitivity, multivariate detection limit and multivariate quantification limit. The selectivity was also evaluated and other polycyclic aromatic hydrocarbons did not interfere in the analysis. Likewise, high performance liquid chromatography was used as a comparative methodology, and the regression analysis between the methods showed no statistical difference (t-test). The proposed methodology was applied to soils and sediments of a Brazilian river and the recoveries ranged from 74.3% to 105.8%. Overall, the proposed methodology was suitable for the targeted compounds, showing that the extraction method can be applied to spectrofluorometric analysis and that the multivariate calibration is also suitable for these compounds in leachates from real samples.

A new linear least squares method for T1 estimation from SPGR signals with multiple TRs

NASA Astrophysics Data System (ADS)

Chang, Lin-Ching; Koay, Cheng Guan; Basser, Peter J.; Pierpaoli, Carlo

2009-02-01

The longitudinal relaxation time, T1, can be estimated from two or more spoiled gradient recalled echo x (SPGR) images with two or more flip angles and one or more repetition times (TRs). The function relating signal intensity and the parameters are nonlinear; T1 maps can be computed from SPGR signals using nonlinear least squares regression. A widely-used linear method transforms the nonlinear model by assuming a fixed TR in SPGR images. This constraint is not desirable since multiple TRs are a clinically practical way to reduce the total acquisition time, to satisfy the required resolution, and/or to combine SPGR data acquired at different times. A new linear least squares method is proposed using the first order Taylor expansion. Monte Carlo simulations of SPGR experiments are used to evaluate the accuracy and precision of the estimated T1 from the proposed linear and the nonlinear methods. We show that the new linear least squares method provides T1 estimates comparable in both precision and accuracy to those from the nonlinear method, allowing multiple TRs and reducing computation time significantly.

Comparing The Effectiveness of a90/95 Calculations (Preprint)

DTIC Science & Technology

2006-09-01

Nachtsheim, John Neter, William Li, Applied Linear Statistical Models , 5th ed., McGraw-Hill/Irwin, 2005 5. Mood, Graybill and Boes, Introduction...curves is based on methods that are only valid for ordinary linear regression. Requirements for a valid Ordinary Least-Squares Regression Model There... linear . For example is a linear model ; is not. 2. Uniform variance (homoscedasticity

A comparison of model-based imputation methods for handling missing predictor values in a linear regression model: A simulation study

NASA Astrophysics Data System (ADS)

Hasan, Haliza; Ahmad, Sanizah; Osman, Balkish Mohd; Sapri, Shamsiah; Othman, Nadirah

2017-08-01

In regression analysis, missing covariate data has been a common problem. Many researchers use ad hoc methods to overcome this problem due to the ease of implementation. However, these methods require assumptions about the data that rarely hold in practice. Model-based methods such as Maximum Likelihood (ML) using the expectation maximization (EM) algorithm and Multiple Imputation (MI) are more promising when dealing with difficulties caused by missing data. Then again, inappropriate methods of missing value imputation can lead to serious bias that severely affects the parameter estimates. The main objective of this study is to provide a better understanding regarding missing data concept that can assist the researcher to select the appropriate missing data imputation methods. A simulation study was performed to assess the effects of different missing data techniques on the performance of a regression model. The covariate data were generated using an underlying multivariate normal distribution and the dependent variable was generated as a combination of explanatory variables. Missing values in covariate were simulated using a mechanism called missing at random (MAR). Four levels of missingness (10%, 20%, 30% and 40%) were imposed. ML and MI techniques available within SAS software were investigated. A linear regression analysis was fitted and the model performance measures; MSE, and R-Squared were obtained. Results of the analysis showed that MI is superior in handling missing data with highest R-Squared and lowest MSE when percent of missingness is less than 30%. Both methods are unable to handle larger than 30% level of missingness.

Detrended fluctuation analysis as a regression framework: Estimating dependence at different scales

NASA Astrophysics Data System (ADS)

Kristoufek, Ladislav

2015-02-01

We propose a framework combining detrended fluctuation analysis with standard regression methodology. The method is built on detrended variances and covariances and it is designed to estimate regression parameters at different scales and under potential nonstationarity and power-law correlations. The former feature allows for distinguishing between effects for a pair of variables from different temporal perspectives. The latter ones make the method a significant improvement over the standard least squares estimation. Theoretical claims are supported by Monte Carlo simulations. The method is then applied on selected examples from physics, finance, environmental science, and epidemiology. For most of the studied cases, the relationship between variables of interest varies strongly across scales.

Computerized pigment design based on property hypersurfaces

NASA Astrophysics Data System (ADS)

Halova, Jaroslava; Sulcova, Petra; Kupka, Karel

2007-05-01

Competition is tough in the pigment market. Rational pigment design has therefore a competitive advantage, saving time and money. The aim of this work is to provide methods that can assist in designing pigments with defined properties. These methods include partial least squares regression (PLSR), neural network (NN) and generalized regression ANOVA model. Authors show how PLS bi-plot can be used to identify market gaps poorly covered by pigment manufacturers, thus giving an opportunity to develop pigments with potentially profitable properties.

A Simple Introduction to Moving Least Squares and Local Regression Estimation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garimella, Rao Veerabhadra

In this brief note, a highly simpli ed introduction to esimating functions over a set of particles is presented. The note starts from Global Least Squares tting, going on to Moving Least Squares estimation (MLS) and nally, Local Regression Estimation (LRE).

Shrinkage regression-based methods for microarray missing value imputation.

PubMed

Wang, Hsiuying; Chiu, Chia-Chun; Wu, Yi-Ching; Wu, Wei-Sheng

2013-01-01

Missing values commonly occur in the microarray data, which usually contain more than 5% missing values with up to 90% of genes affected. Inaccurate missing value estimation results in reducing the power of downstream microarray data analyses. Many types of methods have been developed to estimate missing values. Among them, the regression-based methods are very popular and have been shown to perform better than the other types of methods in many testing microarray datasets. To further improve the performances of the regression-based methods, we propose shrinkage regression-based methods. Our methods take the advantage of the correlation structure in the microarray data and select similar genes for the target gene by Pearson correlation coefficients. Besides, our methods incorporate the least squares principle, utilize a shrinkage estimation approach to adjust the coefficients of the regression model, and then use the new coefficients to estimate missing values. Simulation results show that the proposed methods provide more accurate missing value estimation in six testing microarray datasets than the existing regression-based methods do. Imputation of missing values is a very important aspect of microarray data analyses because most of the downstream analyses require a complete dataset. Therefore, exploring accurate and efficient methods for estimating missing values has become an essential issue. Since our proposed shrinkage regression-based methods can provide accurate missing value estimation, they are competitive alternatives to the existing regression-based methods.

Electricity Consumption in the Industrial Sector of Jordan: Application of Multivariate Linear Regression and Adaptive Neuro-Fuzzy Techniques

NASA Astrophysics Data System (ADS)

Samhouri, M.; Al-Ghandoor, A.; Fouad, R. H.

2009-08-01

In this study two techniques, for modeling electricity consumption of the Jordanian industrial sector, are presented: (i) multivariate linear regression and (ii) neuro-fuzzy models. Electricity consumption is modeled as function of different variables such as number of establishments, number of employees, electricity tariff, prevailing fuel prices, production outputs, capacity utilizations, and structural effects. It was found that industrial production and capacity utilization are the most important variables that have significant effect on future electrical power demand. The results showed that both the multivariate linear regression and neuro-fuzzy models are generally comparable and can be used adequately to simulate industrial electricity consumption. However, comparison that is based on the square root average squared error of data suggests that the neuro-fuzzy model performs slightly better for future prediction of electricity consumption than the multivariate linear regression model. Such results are in full agreement with similar work, using different methods, for other countries.

Hyperspectral Imaging for Predicting the Internal Quality of Kiwifruits Based on Variable Selection Algorithms and Chemometric Models.

PubMed

Zhu, Hongyan; Chu, Bingquan; Fan, Yangyang; Tao, Xiaoya; Yin, Wenxin; He, Yong

2017-08-10

We investigated the feasibility and potentiality of determining firmness, soluble solids content (SSC), and pH in kiwifruits using hyperspectral imaging, combined with variable selection methods and calibration models. The images were acquired by a push-broom hyperspectral reflectance imaging system covering two spectral ranges. Weighted regression coefficients (BW), successive projections algorithm (SPA) and genetic algorithm-partial least square (GAPLS) were compared and evaluated for the selection of effective wavelengths. Moreover, multiple linear regression (MLR), partial least squares regression and least squares support vector machine (LS-SVM) were developed to predict quality attributes quantitatively using effective wavelengths. The established models, particularly SPA-MLR, SPA-LS-SVM and GAPLS-LS-SVM, performed well. The SPA-MLR models for firmness (R pre  = 0.9812, RPD = 5.17) and SSC (R pre  = 0.9523, RPD = 3.26) at 380-1023 nm showed excellent performance, whereas GAPLS-LS-SVM was the optimal model at 874-1734 nm for predicting pH (R pre  = 0.9070, RPD = 2.60). Image processing algorithms were developed to transfer the predictive model in every pixel to generate prediction maps that visualize the spatial distribution of firmness and SSC. Hence, the results clearly demonstrated that hyperspectral imaging has the potential as a fast and non-invasive method to predict the quality attributes of kiwifruits.

USING PARTIAL LEAST SQUARES REGRESSION TO OBTAIN COTTON FIBER LENGTH DISTRIBUTIONS FROM THE BEARD TESTING METHOD

USDA-ARS?s Scientific Manuscript database

The beard testing method for measuring cotton fiber length is based on the fibrogram theory. However, in the instrumental implementations, the engineering complexity alters the original fiber length distribution observed by the instrument. This causes challenges in obtaining the entire original le...

A new analytical method for quantification of olive and palm oil in blends with other vegetable edible oils based on the chromatographic fingerprints from the methyl-transesterified fraction.

PubMed

Jiménez-Carvelo, Ana M; González-Casado, Antonio; Cuadros-Rodríguez, Luis

2017-03-01

A new analytical method for the quantification of olive oil and palm oil in blends with other vegetable edible oils (canola, safflower, corn, peanut, seeds, grapeseed, linseed, sesame and soybean) using normal phase liquid chromatography, and applying chemometric tools was developed. The procedure for obtaining of chromatographic fingerprint from the methyl-transesterified fraction from each blend is described. The multivariate quantification methods used were Partial Least Square-Regression (PLS-R) and Support Vector Regression (SVR). The quantification results were evaluated by several parameters as the Root Mean Square Error of Validation (RMSEV), Mean Absolute Error of Validation (MAEV) and Median Absolute Error of Validation (MdAEV). It has to be highlighted that the new proposed analytical method, the chromatographic analysis takes only eight minutes and the results obtained showed the potential of this method and allowed quantification of mixtures of olive oil and palm oil with other vegetable oils. Copyright © 2016 Elsevier B.V. All rights reserved.

Accurate motion parameter estimation for colonoscopy tracking using a regression method

NASA Astrophysics Data System (ADS)

Liu, Jianfei; Subramanian, Kalpathi R.; Yoo, Terry S.

2010-03-01

Co-located optical and virtual colonoscopy images have the potential to provide important clinical information during routine colonoscopy procedures. In our earlier work, we presented an optical flow based algorithm to compute egomotion from live colonoscopy video, permitting navigation and visualization of the corresponding patient anatomy. In the original algorithm, motion parameters were estimated using the traditional Least Sum of squares(LS) procedure which can be unstable in the context of optical flow vectors with large errors. In the improved algorithm, we use the Least Median of Squares (LMS) method, a robust regression method for motion parameter estimation. Using the LMS method, we iteratively analyze and converge toward the main distribution of the flow vectors, while disregarding outliers. We show through three experiments the improvement in tracking results obtained using the LMS method, in comparison to the LS estimator. The first experiment demonstrates better spatial accuracy in positioning the virtual camera in the sigmoid colon. The second and third experiments demonstrate the robustness of this estimator, resulting in longer tracked sequences: from 300 to 1310 in the ascending colon, and 410 to 1316 in the transverse colon.

The comparison between several robust ridge regression estimators in the presence of multicollinearity and multiple outliers

NASA Astrophysics Data System (ADS)

Zahari, Siti Meriam; Ramli, Norazan Mohamed; Moktar, Balkiah; Zainol, Mohammad Said

2014-09-01

In the presence of multicollinearity and multiple outliers, statistical inference of linear regression model using ordinary least squares (OLS) estimators would be severely affected and produces misleading results. To overcome this, many approaches have been investigated. These include robust methods which were reported to be less sensitive to the presence of outliers. In addition, ridge regression technique was employed to tackle multicollinearity problem. In order to mitigate both problems, a combination of ridge regression and robust methods was discussed in this study. The superiority of this approach was examined when simultaneous presence of multicollinearity and multiple outliers occurred in multiple linear regression. This study aimed to look at the performance of several well-known robust estimators; M, MM, RIDGE and robust ridge regression estimators, namely Weighted Ridge M-estimator (WRM), Weighted Ridge MM (WRMM), Ridge MM (RMM), in such a situation. Results of the study showed that in the presence of simultaneous multicollinearity and multiple outliers (in both x and y-direction), the RMM and RIDGE are more or less similar in terms of superiority over the other estimators, regardless of the number of observation, level of collinearity and percentage of outliers used. However, when outliers occurred in only single direction (y-direction), the WRMM estimator is the most superior among the robust ridge regression estimators, by producing the least variance. In conclusion, the robust ridge regression is the best alternative as compared to robust and conventional least squares estimators when dealing with simultaneous presence of multicollinearity and outliers.

Independent contrasts and PGLS regression estimators are equivalent.

PubMed

Blomberg, Simon P; Lefevre, James G; Wells, Jessie A; Waterhouse, Mary

2012-05-01

We prove that the slope parameter of the ordinary least squares regression of phylogenetically independent contrasts (PICs) conducted through the origin is identical to the slope parameter of the method of generalized least squares (GLSs) regression under a Brownian motion model of evolution. This equivalence has several implications: 1. Understanding the structure of the linear model for GLS regression provides insight into when and why phylogeny is important in comparative studies. 2. The limitations of the PIC regression analysis are the same as the limitations of the GLS model. In particular, phylogenetic covariance applies only to the response variable in the regression and the explanatory variable should be regarded as fixed. Calculation of PICs for explanatory variables should be treated as a mathematical idiosyncrasy of the PIC regression algorithm. 3. Since the GLS estimator is the best linear unbiased estimator (BLUE), the slope parameter estimated using PICs is also BLUE. 4. If the slope is estimated using different branch lengths for the explanatory and response variables in the PIC algorithm, the estimator is no longer the BLUE, so this is not recommended. Finally, we discuss whether or not and how to accommodate phylogenetic covariance in regression analyses, particularly in relation to the problem of phylogenetic uncertainty. This discussion is from both frequentist and Bayesian perspectives.

High and low frequency unfolded partial least squares regression based on empirical mode decomposition for quantitative analysis of fuel oil samples.

PubMed

Bian, Xihui; Li, Shujuan; Lin, Ligang; Tan, Xiaoyao; Fan, Qingjie; Li, Ming

2016-06-21

Accurate prediction of the model is fundamental to the successful analysis of complex samples. To utilize abundant information embedded over frequency and time domains, a novel regression model is presented for quantitative analysis of hydrocarbon contents in the fuel oil samples. The proposed method named as high and low frequency unfolded PLSR (HLUPLSR), which integrates empirical mode decomposition (EMD) and unfolded strategy with partial least squares regression (PLSR). In the proposed method, the original signals are firstly decomposed into a finite number of intrinsic mode functions (IMFs) and a residue by EMD. Secondly, the former high frequency IMFs are summed as a high frequency matrix and the latter IMFs and residue are summed as a low frequency matrix. Finally, the two matrices are unfolded to an extended matrix in variable dimension, and then the PLSR model is built between the extended matrix and the target values. Coupled with Ultraviolet (UV) spectroscopy, HLUPLSR has been applied to determine hydrocarbon contents of light gas oil and diesel fuels samples. Comparing with single PLSR and other signal processing techniques, the proposed method shows superiority in prediction ability and better model interpretation. Therefore, HLUPLSR method provides a promising tool for quantitative analysis of complex samples. Copyright © 2016 Elsevier B.V. All rights reserved.

A Technique of Fuzzy C-Mean in Multiple Linear Regression Model toward Paddy Yield

NASA Astrophysics Data System (ADS)

Syazwan Wahab, Nur; Saifullah Rusiman, Mohd; Mohamad, Mahathir; Amira Azmi, Nur; Che Him, Norziha; Ghazali Kamardan, M.; Ali, Maselan

2018-04-01

In this paper, we propose a hybrid model which is a combination of multiple linear regression model and fuzzy c-means method. This research involved a relationship between 20 variates of the top soil that are analyzed prior to planting of paddy yields at standard fertilizer rates. Data used were from the multi-location trials for rice carried out by MARDI at major paddy granary in Peninsular Malaysia during the period from 2009 to 2012. Missing observations were estimated using mean estimation techniques. The data were analyzed using multiple linear regression model and a combination of multiple linear regression model and fuzzy c-means method. Analysis of normality and multicollinearity indicate that the data is normally scattered without multicollinearity among independent variables. Analysis of fuzzy c-means cluster the yield of paddy into two clusters before the multiple linear regression model can be used. The comparison between two method indicate that the hybrid of multiple linear regression model and fuzzy c-means method outperform the multiple linear regression model with lower value of mean square error.

Detection of melamine in milk powders using Near-Infrared Hyperspectral imaging combined with regression coefficient of partial least square regression model

USDA-ARS?s Scientific Manuscript database

Illegal use of nitrogen-rich melamine (C3H6N6) to boost perceived protein content of food products such as milk, infant formula, frozen yogurt, pet food, biscuits, and coffee drinks has caused serious food safety problems. Conventional methods to detect melamine in foods, such as Enzyme-linked immun...

Multi-parameters monitoring during traditional Chinese medicine concentration process with near infrared spectroscopy and chemometrics

NASA Astrophysics Data System (ADS)

Liu, Ronghua; Sun, Qiaofeng; Hu, Tian; Li, Lian; Nie, Lei; Wang, Jiayue; Zhou, Wanhui; Zang, Hengchang

2018-03-01

As a powerful process analytical technology (PAT) tool, near infrared (NIR) spectroscopy has been widely used in real-time monitoring. In this study, NIR spectroscopy was applied to monitor multi-parameters of traditional Chinese medicine (TCM) Shenzhiling oral liquid during the concentration process to guarantee the quality of products. Five lab scale batches were employed to construct quantitative models to determine five chemical ingredients and physical change (samples density) during concentration process. The paeoniflorin, albiflorin, liquiritin and samples density were modeled by partial least square regression (PLSR), while the content of the glycyrrhizic acid and cinnamic acid were modeled by support vector machine regression (SVMR). Standard normal variate (SNV) and/or Savitzkye-Golay (SG) smoothing with derivative methods were adopted for spectra pretreatment. Variable selection methods including correlation coefficient (CC), competitive adaptive reweighted sampling (CARS) and interval partial least squares regression (iPLS) were performed for optimizing the models. The results indicated that NIR spectroscopy was an effective tool to successfully monitoring the concentration process of Shenzhiling oral liquid.

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

ERIC Educational Resources Information Center

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…

An augmented classical least squares method for quantitative Raman spectral analysis against component information loss.

PubMed

Zhou, Yan; Cao, Hui

2013-01-01

We propose an augmented classical least squares (ACLS) calibration method for quantitative Raman spectral analysis against component information loss. The Raman spectral signals with low analyte concentration correlations were selected and used as the substitutes for unknown quantitative component information during the CLS calibration procedure. The number of selected signals was determined by using the leave-one-out root-mean-square error of cross-validation (RMSECV) curve. An ACLS model was built based on the augmented concentration matrix and the reference spectral signal matrix. The proposed method was compared with partial least squares (PLS) and principal component regression (PCR) using one example: a data set recorded from an experiment of analyte concentration determination using Raman spectroscopy. A 2-fold cross-validation with Venetian blinds strategy was exploited to evaluate the predictive power of the proposed method. The one-way variance analysis (ANOVA) was used to access the predictive power difference between the proposed method and existing methods. Results indicated that the proposed method is effective at increasing the robust predictive power of traditional CLS model against component information loss and its predictive power is comparable to that of PLS or PCR.

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

PubMed Central

Shimizu, Yu; Yoshimoto, Junichiro; Takamura, Masahiro; Okada, Go; Okamoto, Yasumasa; Yamawaki, Shigeto; Doya, Kenji

2017-01-01

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. PMID:28700672

An open-access CMIP5 pattern library for temperature and precipitation: description and methodology

NASA Astrophysics Data System (ADS)

Lynch, Cary; Hartin, Corinne; Bond-Lamberty, Ben; Kravitz, Ben

2017-05-01

Pattern scaling is used to efficiently emulate general circulation models and explore uncertainty in climate projections under multiple forcing scenarios. Pattern scaling methods assume that local climate changes scale with a global mean temperature increase, allowing for spatial patterns to be generated for multiple models for any future emission scenario. For uncertainty quantification and probabilistic statistical analysis, a library of patterns with descriptive statistics for each file would be beneficial, but such a library does not presently exist. Of the possible techniques used to generate patterns, the two most prominent are the delta and least squares regression methods. We explore the differences and statistical significance between patterns generated by each method and assess performance of the generated patterns across methods and scenarios. Differences in patterns across seasons between methods and epochs were largest in high latitudes (60-90° N/S). Bias and mean errors between modeled and pattern-predicted output from the linear regression method were smaller than patterns generated by the delta method. Across scenarios, differences in the linear regression method patterns were more statistically significant, especially at high latitudes. We found that pattern generation methodologies were able to approximate the forced signal of change to within ≤ 0.5 °C, but the choice of pattern generation methodology for pattern scaling purposes should be informed by user goals and criteria. This paper describes our library of least squares regression patterns from all CMIP5 models for temperature and precipitation on an annual and sub-annual basis, along with the code used to generate these patterns. The dataset and netCDF data generation code are available at doi:10.5281/zenodo.495632.

Determination of boiling point of petrochemicals by gas chromatography-mass spectrometry and multivariate regression analysis of structural activity relationship.

PubMed

Fakayode, Sayo O; Mitchell, Breanna S; Pollard, David A

2014-08-01

Accurate understanding of analyte boiling points (BP) is of critical importance in gas chromatographic (GC) separation and crude oil refinery operation in petrochemical industries. This study reported the first combined use of GC separation and partial-least-square (PLS1) multivariate regression analysis of petrochemical structural activity relationship (SAR) for accurate BP determination of two commercially available (D3710 and MA VHP) calibration gas mix samples. The results of the BP determination using PLS1 multivariate regression were further compared with the results of traditional simulated distillation method of BP determination. The developed PLS1 regression was able to correctly predict analytes BP in D3710 and MA VHP calibration gas mix samples, with a root-mean-square-%-relative-error (RMS%RE) of 6.4%, and 10.8% respectively. In contrast, the overall RMS%RE of 32.9% and 40.4%, respectively obtained for BP determination in D3710 and MA VHP using a traditional simulated distillation method were approximately four times larger than the corresponding RMS%RE of BP prediction using MRA, demonstrating the better predictive ability of MRA. The reported method is rapid, robust, and promising, and can be potentially used routinely for fast analysis, pattern recognition, and analyte BP determination in petrochemical industries. Copyright © 2014 Elsevier B.V. All rights reserved.

Feature Selection for Ridge Regression with Provable Guarantees.

PubMed

Paul, Saurabh; Drineas, Petros

2016-04-01

We introduce single-set spectral sparsification as a deterministic sampling-based feature selection technique for regularized least-squares classification, which is the classification analog to ridge regression. The method is unsupervised and gives worst-case guarantees of the generalization power of the classification function after feature selection with respect to the classification function obtained using all features. We also introduce leverage-score sampling as an unsupervised randomized feature selection method for ridge regression. We provide risk bounds for both single-set spectral sparsification and leverage-score sampling on ridge regression in the fixed design setting and show that the risk in the sampled space is comparable to the risk in the full-feature space. We perform experiments on synthetic and real-world data sets; a subset of TechTC-300 data sets, to support our theory. Experimental results indicate that the proposed methods perform better than the existing feature selection methods.

[Establishment of the Mathematical Model for PMI Estimation Using FTIR Spectroscopy and Data Mining Method].

PubMed

Wang, L; Qin, X C; Lin, H C; Deng, K F; Luo, Y W; Sun, Q R; Du, Q X; Wang, Z Y; Tuo, Y; Sun, J H

2018-02-01

To analyse the relationship between Fourier transform infrared （FTIR） spectrum of rat's spleen tissue and postmortem interval （PMI） for PMI estimation using FTIR spectroscopy combined with data mining method. Rats were sacrificed by cervical dislocation, and the cadavers were placed at 20 ℃. The FTIR spectrum data of rats' spleen tissues were taken and measured at different time points. After pretreatment, the data was analysed by data mining method. The absorption peak intensity of rat's spleen tissue spectrum changed with the PMI, while the absorption peak position was unchanged. The results of principal component analysis （PCA） showed that the cumulative contribution rate of the first three principal components was 96%. There was an obvious clustering tendency for the spectrum sample at each time point. The methods of partial least squares discriminant analysis （PLS-DA） and support vector machine classification （SVMC） effectively divided the spectrum samples with different PMI into four categories （0-24 h, 48-72 h, 96-120 h and 144-168 h）. The determination coefficient （ R ²） of the PMI estimation model established by PLS regression analysis was 0.96, and the root mean square error of calibration （RMSEC） and root mean square error of cross validation （RMSECV） were 9.90 h and 11.39 h respectively. In prediction set, the R ² was 0.97, and the root mean square error of prediction （RMSEP） was 10.49 h. The FTIR spectrum of the rat's spleen tissue can be effectively analyzed qualitatively and quantitatively by the combination of FTIR spectroscopy and data mining method, and the classification and PLS regression models can be established for PMI estimation. Copyright© by the Editorial Department of Journal of Forensic Medicine.

Application of near-infrared spectroscopy for the rapid quality assessment of Radix Paeoniae Rubra

NASA Astrophysics Data System (ADS)

Zhan, Hao; Fang, Jing; Tang, Liying; Yang, Hongjun; Li, Hua; Wang, Zhuju; Yang, Bin; Wu, Hongwei; Fu, Meihong

2017-08-01

Near-infrared (NIR) spectroscopy with multivariate analysis was used to quantify gallic acid, catechin, albiflorin, and paeoniflorin in Radix Paeoniae Rubra, and the feasibility to classify the samples originating from different areas was investigated. A new high-performance liquid chromatography method was developed and validated to analyze gallic acid, catechin, albiflorin, and paeoniflorin in Radix Paeoniae Rubra as the reference. Partial least squares (PLS), principal component regression (PCR), and stepwise multivariate linear regression (SMLR) were performed to calibrate the regression model. Different data pretreatments such as derivatives (1st and 2nd), multiplicative scatter correction, standard normal variate, Savitzky-Golay filter, and Norris derivative filter were applied to remove the systematic errors. The performance of the model was evaluated according to the root mean square of calibration (RMSEC), root mean square error of prediction (RMSEP), root mean square error of cross-validation (RMSECV), and correlation coefficient (r). The results show that compared to PCR and SMLR, PLS had a lower RMSEC, RMSECV, and RMSEP and higher r for all the four analytes. PLS coupled with proper pretreatments showed good performance in both the fitting and predicting results. Furthermore, the original areas of Radix Paeoniae Rubra samples were partly distinguished by principal component analysis. This study shows that NIR with PLS is a reliable, inexpensive, and rapid tool for the quality assessment of Radix Paeoniae Rubra.

Parametric output-only identification of time-varying structures using a kernel recursive extended least squares TARMA approach

NASA Astrophysics Data System (ADS)

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.

Using ridge regression in systematic pointing error corrections

NASA Technical Reports Server (NTRS)

Guiar, C. N.

1988-01-01

A pointing error model is used in the antenna calibration process. Data from spacecraft or radio star observations are used to determine the parameters in the model. However, the regression variables are not truly independent, displaying a condition known as multicollinearity. Ridge regression, a biased estimation technique, is used to combat the multicollinearity problem. Two data sets pertaining to Voyager 1 spacecraft tracking (days 105 and 106 of 1987) were analyzed using both linear least squares and ridge regression methods. The advantages and limitations of employing the technique are presented. The problem is not yet fully resolved.

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

PubMed

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.

Methods for estimating selected low-flow frequency statistics and harmonic mean flows for streams in Iowa

USGS Publications Warehouse

Eash, David A.; Barnes, Kimberlee K.

2017-01-01

A statewide study was conducted to develop regression equations for estimating six selected low-flow frequency statistics and harmonic mean flows for ungaged stream sites in Iowa. The estimation equations developed for the six low-flow frequency statistics include: the annual 1-, 7-, and 30-day mean low flows for a recurrence interval of 10 years, the annual 30-day mean low flow for a recurrence interval of 5 years, and the seasonal (October 1 through December 31) 1- and 7-day mean low flows for a recurrence interval of 10 years. Estimation equations also were developed for the harmonic-mean-flow statistic. Estimates of these seven selected statistics are provided for 208 U.S. Geological Survey continuous-record streamgages using data through September 30, 2006. The study area comprises streamgages located within Iowa and 50 miles beyond the State's borders. Because trend analyses indicated statistically significant positive trends when considering the entire period of record for the majority of the streamgages, the longest, most recent period of record without a significant trend was determined for each streamgage for use in the study. The median number of years of record used to compute each of these seven selected statistics was 35. Geographic information system software was used to measure 54 selected basin characteristics for each streamgage. Following the removal of two streamgages from the initial data set, data collected for 206 streamgages were compiled to investigate three approaches for regionalization of the seven selected statistics. Regionalization, a process using statistical regression analysis, provides a relation for efficiently transferring information from a group of streamgages in a region to ungaged sites in the region. The three regionalization approaches tested included statewide, regional, and region-of-influence regressions. For the regional regression, the study area was divided into three low-flow regions on the basis of hydrologic characteristics, landform regions, and soil regions. A comparison of root mean square errors and average standard errors of prediction for the statewide, regional, and region-of-influence regressions determined that the regional regression provided the best estimates of the seven selected statistics at ungaged sites in Iowa. Because a significant number of streams in Iowa reach zero flow as their minimum flow during low-flow years, four different types of regression analyses were used: left-censored, logistic, generalized-least-squares, and weighted-least-squares regression. A total of 192 streamgages were included in the development of 27 regression equations for the three low-flow regions. For the northeast and northwest regions, a censoring threshold was used to develop 12 left-censored regression equations to estimate the 6 low-flow frequency statistics for each region. For the southern region a total of 12 regression equations were developed; 6 logistic regression equations were developed to estimate the probability of zero flow for the 6 low-flow frequency statistics and 6 generalized least-squares regression equations were developed to estimate the 6 low-flow frequency statistics, if nonzero flow is estimated first by use of the logistic equations. A weighted-least-squares regression equation was developed for each region to estimate the harmonic-mean-flow statistic. Average standard errors of estimate for the left-censored equations for the northeast region range from 64.7 to 88.1 percent and for the northwest region range from 85.8 to 111.8 percent. Misclassification percentages for the logistic equations for the southern region range from 5.6 to 14.0 percent. Average standard errors of prediction for generalized least-squares equations for the southern region range from 71.7 to 98.9 percent and pseudo coefficients of determination for the generalized-least-squares equations range from 87.7 to 91.8 percent. Average standard errors of prediction for weighted-least-squares equations developed for estimating the harmonic-mean-flow statistic for each of the three regions range from 66.4 to 80.4 percent. The regression equations are applicable only to stream sites in Iowa with low flows not significantly affected by regulation, diversion, or urbanization and with basin characteristics within the range of those used to develop the equations. If the equations are used at ungaged sites on regulated streams, or on streams affected by water-supply and agricultural withdrawals, then the estimates will need to be adjusted by the amount of regulation or withdrawal to estimate the actual flow conditions if that is of interest. Caution is advised when applying the equations for basins with characteristics near the applicable limits of the equations and for basins located in karst topography. A test of two drainage-area ratio methods using 31 pairs of streamgages, for the annual 7-day mean low-flow statistic for a recurrence interval of 10 years, indicates a weighted drainage-area ratio method provides better estimates than regional regression equations for an ungaged site on a gaged stream in Iowa when the drainage-area ratio is between 0.5 and 1.4. These regression equations will be implemented within the U.S. Geological Survey StreamStats web-based geographic-information-system tool. StreamStats allows users to click on any ungaged site on a river and compute estimates of the seven selected statistics; in addition, 90-percent prediction intervals and the measured basin characteristics for the ungaged sites also are provided. StreamStats also allows users to click on any streamgage in Iowa and estimates computed for these seven selected statistics are provided for the streamgage.

New method for calculating a mathematical expression for streamflow recession

USGS Publications Warehouse

Rutledge, Albert T.

1991-01-01

An empirical method has been devised to calculate the master recession curve, which is a mathematical expression for streamflow recession during times of negligible direct runoff. The method is based on the assumption that the storage-delay factor, which is the time per log cycle of streamflow recession, varies linearly with the logarithm of streamflow. The resulting master recession curve can be nonlinear. The method can be executed by a computer program that reads a data file of daily mean streamflow, then allows the user to select several near-linear segments of streamflow recession. The storage-delay factor for each segment is one of the coefficients of the equation that results from linear least-squares regression. Using results for each recession segment, a mathematical expression of the storage-delay factor as a function of the log of streamflow is determined by linear least-squares regression. The master recession curve, which is a second-order polynomial expression for time as a function of log of streamflow, is then derived using the coefficients of this function.

Solvency supervision based on a total balance sheet approach

NASA Astrophysics Data System (ADS)

Pitselis, Georgios

2009-11-01

In this paper we investigate the adequacy of the own funds a company requires in order to remain healthy and avoid insolvency. Two methods are applied here; the quantile regression method and the method of mixed effects models. Quantile regression is capable of providing a more complete statistical analysis of the stochastic relationship among random variables than least squares estimation. The estimated mixed effects line can be considered as an internal industry equation (norm), which explains a systematic relation between a dependent variable (such as own funds) with independent variables (e.g. financial characteristics, such as assets, provisions, etc.). The above two methods are implemented with two data sets.

Green method by diffuse reflectance infrared spectroscopy and spectral region selection for the quantification of sulphamethoxazole and trimethoprim in pharmaceutical formulations.

PubMed

da Silva, Fabiana E B; Flores, Érico M M; Parisotto, Graciele; Müller, Edson I; Ferrão, Marco F

2016-03-01

An alternative method for the quantification of sulphametoxazole (SMZ) and trimethoprim (TMP) using diffuse reflectance infrared Fourier-transform spectroscopy (DRIFTS) and partial least square regression (PLS) was developed. Interval Partial Least Square (iPLS) and Synergy Partial Least Square (siPLS) were applied to select a spectral range that provided the lowest prediction error in comparison to the full-spectrum model. Fifteen commercial tablet formulations and forty-nine synthetic samples were used. The ranges of concentration considered were 400 to 900 mg g-1SMZ and 80 to 240 mg g-1 TMP. Spectral data were recorded between 600 and 4000 cm-1 with a 4 cm-1 resolution by Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS). The proposed procedure was compared to high performance liquid chromatography (HPLC). The results obtained from the root mean square error of prediction (RMSEP), during the validation of the models for samples of sulphamethoxazole (SMZ) and trimethoprim (TMP) using siPLS, demonstrate that this approach is a valid technique for use in quantitative analysis of pharmaceutical formulations. The selected interval algorithm allowed building regression models with minor errors when compared to the full spectrum PLS model. A RMSEP of 13.03 mg g-1for SMZ and 4.88 mg g-1 for TMP was obtained after the selection the best spectral regions by siPLS.

An Alternative Method for Allocating Base Maintenance Supplies to Mission, Design, and Series Aircraft in the United States Air Force.

DTIC Science & Technology

1987-09-01

Edition,. Fail 1986. 33. Neter, John et al. Applied Linear Regression MoceL. Homewood IL: Richard D. Irwin, Incorporated, iJ83. 34. NovicK, David... Linear Regression Models (33) then, for each sample observation (X fh, the method of least squares considers the deviation of Yubms from its expected value...for finding good estimators of b - b5 * In -2raer to explain the procedure, the model Yubms = b0 + b!xfh will be discussed. According to Applied

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

NASA Astrophysics Data System (ADS)

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.

Pan evaporation modeling using six different heuristic computing methods in different climates of China

NASA Astrophysics Data System (ADS)

Wang, Lunche; Kisi, Ozgur; Zounemat-Kermani, Mohammad; Li, Hui

2017-01-01

Pan evaporation (Ep) plays important roles in agricultural water resources management. One of the basic challenges is modeling Ep using limited climatic parameters because there are a number of factors affecting the evaporation rate. This study investigated the abilities of six different soft computing methods, multi-layer perceptron (MLP), generalized regression neural network (GRNN), fuzzy genetic (FG), least square support vector machine (LSSVM), multivariate adaptive regression spline (MARS), adaptive neuro-fuzzy inference systems with grid partition (ANFIS-GP), and two regression methods, multiple linear regression (MLR) and Stephens and Stewart model (SS) in predicting monthly Ep. Long-term climatic data at various sites crossing a wide range of climates during 1961-2000 are used for model development and validation. The results showed that the models have different accuracies in different climates and the MLP model performed superior to the other models in predicting monthly Ep at most stations using local input combinations (for example, the MAE (mean absolute errors), RMSE (root mean square errors), and determination coefficient (R2) are 0.314 mm/day, 0.405 mm/day and 0.988, respectively for HEB station), while GRNN model performed better in Tibetan Plateau (MAE, RMSE and R2 are 0.459 mm/day, 0.592 mm/day and 0.932, respectively). The accuracies of above models ranked as: MLP, GRNN, LSSVM, FG, ANFIS-GP, MARS and MLR. The overall results indicated that the soft computing techniques generally performed better than the regression methods, but MLR and SS models can be more preferred at some climatic zones instead of complex nonlinear models, for example, the BJ (Beijing), CQ (Chongqing) and HK (Haikou) stations. Therefore, it can be concluded that Ep could be successfully predicted using above models in hydrological modeling studies.

Interactive Visual Least Absolutes Method: Comparison with the Least Squares and the Median Methods

ERIC Educational Resources Information Center

Kim, Myung-Hoon; Kim, Michelle S.

2016-01-01

A visual regression analysis using the least absolutes method (LAB) was developed, utilizing an interactive approach of visually minimizing the sum of the absolute deviations (SAB) using a bar graph in Excel; the results agree very well with those obtained from nonvisual LAB using a numerical Solver in Excel. These LAB results were compared with…

Feasibility of using near infrared spectroscopy to detect and quantify an adulterant in high quality sandalwood oil.

PubMed

Kuriakose, Saji; Joe, I Hubert

2013-11-01

Determination of the authenticity of essential oils has become more significant, in recent years, following some illegal adulteration and contamination scandals. The present investigative study focuses on the application of near infrared spectroscopy to detect sample authenticity and quantify economic adulteration of sandalwood oils. Several data pre-treatments are investigated for calibration and prediction using partial least square regression (PLSR). The quantitative data analysis is done using a new spectral approach - full spectrum or sequential spectrum. The optimum number of PLS components is obtained according to the lowest root mean square error of calibration (RMSEC=0.00009% v/v). The lowest root mean square error of prediction (RMSEP=0.00016% v/v) in the test set and the highest coefficient of determination (R(2)=0.99989) are used as the evaluation tools for the best model. A nonlinear method, locally weighted regression (LWR), is added to extract nonlinear information and to compare with the linear PLSR model. Copyright © 2013 Elsevier B.V. All rights reserved.

Extension of the Haseman-Elston regression model to longitudinal data.

PubMed

Won, Sungho; Elston, Robert C; Park, Taesung

2006-01-01

We propose an extension to longitudinal data of the Haseman and Elston regression method for linkage analysis. The proposed model is a mixed model having several random effects. As response variable, we investigate the sibship sample mean corrected cross-product (smHE) and the BLUP-mean corrected cross product (pmHE), comparing them with the original squared difference (oHE), the overall mean corrected cross-product (rHE), and the weighted average of the squared difference and the squared mean-corrected sum (wHE). The proposed model allows for the correlation structure of longitudinal data. Also, the model can test for gene x time interaction to discover genetic variation over time. The model was applied in an analysis of the Genetic Analysis Workshop 13 (GAW13) simulated dataset for a quantitative trait simulating systolic blood pressure. Independence models did not preserve the test sizes, while the mixed models with both family and sibpair random effects tended to preserve size well. Copyright 2006 S. Karger AG, Basel.

Feasibility of using near infrared spectroscopy to detect and quantify an adulterant in high quality sandalwood oil

NASA Astrophysics Data System (ADS)

Kuriakose, Saji; Joe, I. Hubert

2013-11-01

Determination of the authenticity of essential oils has become more significant, in recent years, following some illegal adulteration and contamination scandals. The present investigative study focuses on the application of near infrared spectroscopy to detect sample authenticity and quantify economic adulteration of sandalwood oils. Several data pre-treatments are investigated for calibration and prediction using partial least square regression (PLSR). The quantitative data analysis is done using a new spectral approach - full spectrum or sequential spectrum. The optimum number of PLS components is obtained according to the lowest root mean square error of calibration (RMSEC = 0.00009% v/v). The lowest root mean square error of prediction (RMSEP = 0.00016% v/v) in the test set and the highest coefficient of determination (R2 = 0.99989) are used as the evaluation tools for the best model. A nonlinear method, locally weighted regression (LWR), is added to extract nonlinear information and to compare with the linear PLSR model.

Multivariate methods on the excitation emission matrix fluorescence spectroscopic data of diesel-kerosene mixtures: a comparative study.

PubMed

Divya, O; Mishra, Ashok K

2007-05-29

Quantitative determination of kerosene fraction present in diesel has been carried out based on excitation emission matrix fluorescence (EEMF) along with parallel factor analysis (PARAFAC) and N-way partial least squares regression (N-PLS). EEMF is a simple, sensitive and nondestructive method suitable for the analysis of multifluorophoric mixtures. Calibration models consisting of varying compositions of diesel and kerosene were constructed and their validation was carried out using leave-one-out cross validation method. The accuracy of the model was evaluated through the root mean square error of prediction (RMSEP) for the PARAFAC, N-PLS and unfold PLS methods. N-PLS was found to be a better method compared to PARAFAC and unfold PLS method because of its low RMSEP values.

Advanced statistics: linear regression, part I: simple linear regression.

PubMed

Marill, Keith A

2004-01-01

Simple linear regression is a mathematical technique used to model the relationship between a single independent predictor variable and a single dependent outcome variable. In this, the first of a two-part series exploring concepts in linear regression analysis, the four fundamental assumptions and the mechanics of simple linear regression are reviewed. The most common technique used to derive the regression line, the method of least squares, is described. The reader will be acquainted with other important concepts in simple linear regression, including: variable transformations, dummy variables, relationship to inference testing, and leverage. Simplified clinical examples with small datasets and graphic models are used to illustrate the points. This will provide a foundation for the second article in this series: a discussion of multiple linear regression, in which there are multiple predictor variables.

Magnitude and frequency of floods in Arkansas

USGS Publications Warehouse

Hodge, Scott A.; Tasker, Gary D.

1995-01-01

Methods are presented for estimating the magnitude and frequency of peak discharges of streams in Arkansas. Regression analyses were developed in which a stream's physical and flood characteristics were related. Four sets of regional regression equations were derived to predict peak discharges with selected recurrence intervals of 2, 5, 10, 25, 50, 100, and 500 years on streams draining less than 7,770 square kilometers. The regression analyses indicate that size of drainage area, main channel slope, mean basin elevation, and the basin shape factor were the most significant basin characteristics that affect magnitude and frequency of floods. The region of influence method is included in this report. This method is still being improved and is to be considered only as a second alternative to the standard method of producing regional regression equations. This method estimates unique regression equations for each recurrence interval for each ungaged site. The regression analyses indicate that size of drainage area, main channel slope, mean annual precipitation, mean basin elevation, and the basin shape factor were the most significant basin and climatic characteristics that affect magnitude and frequency of floods for this method. Certain recommendations on the use of this method are provided. A method is described for estimating the magnitude and frequency of peak discharges of streams for urban areas in Arkansas. The method is from a nationwide U.S. Geeological Survey flood frequency report which uses urban basin characteristics combined with rural discharges to estimate urban discharges. Annual peak discharges from 204 gaging stations, with drainage areas less than 7,770 square kilometers and at least 10 years of unregulated record, were used in the analysis. These data provide the basis for this analysis and are published in the Appendix of this report as supplemental data. Large rivers such as the Red, Arkansas, White, Black, St. Francis, Mississippi, and Ouachita Rivers have floodflow characteristics that differ from those of smaller tributary streams and were treated individually. Regional regression equations are not applicable to these large rivers. The magnitude and frequency of floods along these rivers are based on specific station data. This section is provided in the Appendix and has not been updated since the last Arkansas flood frequency report (1987b), but is included at the request of the cooperator.

Ordinary least squares regression is indicated for studies of allometry.

PubMed

Kilmer, J T; Rodríguez, R L

2017-01-01

When it comes to fitting simple allometric slopes through measurement data, evolutionary biologists have been torn between regression methods. On the one hand, there is the ordinary least squares (OLS) regression, which is commonly used across many disciplines of biology to fit lines through data, but which has a reputation for underestimating slopes when measurement error is present. On the other hand, there is the reduced major axis (RMA) regression, which is often recommended as a substitute for OLS regression in studies of allometry, but which has several weaknesses of its own. Here, we review statistical theory as it applies to evolutionary biology and studies of allometry. We point out that the concerns that arise from measurement error for OLS regression are small and straightforward to deal with, whereas RMA has several key properties that make it unfit for use in the field of allometry. The recommended approach for researchers interested in allometry is to use OLS regression on measurements taken with low (but realistically achievable) measurement error. If measurement error is unavoidable and relatively large, it is preferable to correct for slope attenuation rather than to turn to RMA regression, or to take the expected amount of attenuation into account when interpreting the data. © 2016 European Society For Evolutionary Biology. Journal of Evolutionary Biology © 2016 European Society For Evolutionary Biology.

Analysis of the Magnitude and Frequency of Peak Discharge and Maximum Observed Peak Discharge in New Mexico and Surrounding Areas

USGS Publications Warehouse

Waltemeyer, Scott D.

2008-01-01

Estimates of the magnitude and frequency of peak discharges are necessary for the reliable design of bridges, culverts, and open-channel hydraulic analysis, and for flood-hazard mapping in New Mexico and surrounding areas. The U.S. Geological Survey, in cooperation with the New Mexico Department of Transportation, updated estimates of peak-discharge magnitude for gaging stations in the region and updated regional equations for estimation of peak discharge and frequency at ungaged sites. Equations were developed for estimating the magnitude of peak discharges for recurrence intervals of 2, 5, 10, 25, 50, 100, and 500 years at ungaged sites by use of data collected through 2004 for 293 gaging stations on unregulated streams that have 10 or more years of record. Peak discharges for selected recurrence intervals were determined at gaging stations by fitting observed data to a log-Pearson Type III distribution with adjustments for a low-discharge threshold and a zero skew coefficient. A low-discharge threshold was applied to frequency analysis of 140 of the 293 gaging stations. This application provides an improved fit of the log-Pearson Type III frequency distribution. Use of the low-discharge threshold generally eliminated the peak discharge by having a recurrence interval of less than 1.4 years in the probability-density function. Within each of the nine regions, logarithms of the maximum peak discharges for selected recurrence intervals were related to logarithms of basin and climatic characteristics by using stepwise ordinary least-squares regression techniques for exploratory data analysis. Generalized least-squares regression techniques, an improved regression procedure that accounts for time and spatial sampling errors, then were applied to the same data used in the ordinary least-squares regression analyses. The average standard error of prediction, which includes average sampling error and average standard error of regression, ranged from 38 to 93 percent (mean value is 62, and median value is 59) for the 100-year flood. The 1996 investigation standard error of prediction for the flood regions ranged from 41 to 96 percent (mean value is 67, and median value is 68) for the 100-year flood that was analyzed by using generalized least-squares regression analysis. Overall, the equations based on generalized least-squares regression techniques are more reliable than those in the 1996 report because of the increased length of record and improved geographic information system (GIS) method to determine basin and climatic characteristics. Flood-frequency estimates can be made for ungaged sites upstream or downstream from gaging stations by using a method that transfers flood-frequency data at the gaging station to the ungaged site by using a drainage-area ratio adjustment equation. The peak discharge for a given recurrence interval at the gaging station, drainage-area ratio, and the drainage-area exponent from the regional regression equation of the respective region is used to transfer the peak discharge for the recurrence interval to the ungaged site. Maximum observed peak discharge as related to drainage area was determined for New Mexico. Extreme events are commonly used in the design and appraisal of bridge crossings and other structures. Bridge-scour evaluations are commonly made by using the 500-year peak discharge for these appraisals. Peak-discharge data collected at 293 gaging stations and 367 miscellaneous sites were used to develop a maximum peak-discharge relation as an alternative method of estimating peak discharge of an extreme event such as a maximum probable flood.

Advantages of continuous genotype values over genotype classes for GWAS in higher polyploids: a comparative study in hexaploid chrysanthemum.

PubMed

Grandke, Fabian; Singh, Priyanka; Heuven, Henri C M; de Haan, Jorn R; Metzler, Dirk

2016-08-24

Association studies are an essential part of modern plant breeding, but are limited for polyploid crops. The increased number of possible genotype classes complicates the differentiation between them. Available methods are limited with respect to the ploidy level or data producing technologies. While genotype classification is an established noise reduction step in diploids, it gains complexity with increasing ploidy levels. Eventually, the errors produced by misclassifications exceed the benefits of genotype classes. Alternatively, continuous genotype values can be used for association analysis in higher polyploids. We associated continuous genotypes to three different traits and compared the results to the output of the genotype caller SuperMASSA. Linear, Bayesian and partial least squares regression were applied, to determine if the use of continuous genotypes is limited to a specific method. A disease, a flowering and a growth trait with h (2) of 0.51, 0.78 and 0.91 were associated with a hexaploid chrysanthemum genotypes. The data set consisted of 55,825 probes and 228 samples. We were able to detect associating probes using continuous genotypes for multiple traits, using different regression methods. The identified probe sets were overlapping, but not identical between the methods. Baysian regression was the most restrictive method, resulting in ten probes for one trait and none for the others. Linear and partial least squares regression led to numerous associating probes. Association based on genotype classes resulted in similar values, but missed several significant probes. A simulation study was used to successfully validate the number of associating markers. Association of various phenotypic traits with continuous genotypes is successful with both uni- and multivariate regression methods. Genotype calling does not improve the association and shows no advantages in this study. Instead, use of continuous genotypes simplifies the analysis, saves computational time and results more potential markers.

Regional L-Moment-Based Flood Frequency Analysis in the Upper Vistula River Basin, Poland

NASA Astrophysics Data System (ADS)

Rutkowska, A.; Żelazny, M.; Kohnová, S.; Łyp, M.; Banasik, K.

2017-02-01

The Upper Vistula River basin was divided into pooling groups with similar dimensionless frequency distributions of annual maximum river discharge. The cluster analysis and the Hosking and Wallis (HW) L-moment-based method were used to divide the set of 52 mid-sized catchments into disjoint clusters with similar morphometric, land use, and rainfall variables, and to test the homogeneity within clusters. Finally, three and four pooling groups were obtained alternatively. Two methods for identification of the regional distribution function were used, the HW method and the method of Kjeldsen and Prosdocimi based on a bivariate extension of the HW measure. Subsequently, the flood quantile estimates were calculated using the index flood method. The ordinary least squares (OLS) and the generalised least squares (GLS) regression techniques were used to relate the index flood to catchment characteristics. Predictive performance of the regression scheme for the southern part of the Upper Vistula River basin was improved by using GLS instead of OLS. The results of the study can be recommended for the estimation of flood quantiles at ungauged sites, in flood risk mapping applications, and in engineering hydrology to help design flood protection structures.

A Weighted Least Squares Approach To Robustify Least Squares Estimates.

ERIC Educational Resources Information Center

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,…

Validation of Core Temperature Estimation Algorithm

DTIC Science & Technology

2016-01-29

plot of observed versus estimated core temperature with the line of identity (dashed) and the least squares regression line (solid) and line equation...estimated PSI with the line of identity (dashed) and the least squares regression line (solid) and line equation in the top left corner. (b) Bland...for comparison. The root mean squared error (RMSE) was also computed, as given by Equation 2.

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

USGS Publications Warehouse

Yobbi, D.K.

2000-01-01

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

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

NASA Astrophysics Data System (ADS)

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.

The Detection and Quantification of Adulteration in Ground Roasted Asian Palm Civet Coffee Using Near-Infrared Spectroscopy in Tandem with Chemometrics

NASA Astrophysics Data System (ADS)

Suhandy, D.; Yulia, M.; Ogawa, Y.; Kondo, N.

2018-05-01

In the present research, an evaluation of using near infrared (NIR) spectroscopy in tandem with full spectrum partial least squares (FS-PLS) regression for quantification of degree of adulteration in civet coffee was conducted. A number of 126 ground roasted coffee samples with degree of adulteration 0-51% were prepared. Spectral data were acquired using a NIR spectrometer equipped with an integrating sphere for diffuse reflectance measurement in the range of 1300-2500 nm. The samples were divided into two groups calibration sample set (84 samples) and prediction sample set (42 samples). The calibration model was developed on original spectra using FS-PLS regression with full-cross validation method. The calibration model exhibited the determination coefficient R2=0.96 for calibration and R2=0.92 for validation. The prediction resulted in low root mean square error of prediction (RMSEP) (4.67%) and high ratio prediction to deviation (RPD) (3.75). In conclusion, the degree of adulteration in civet coffee have been quantified successfully by using NIR spectroscopy and FS-PLS regression in a non-destructive, economical, precise, and highly sensitive method, which uses very simple sample preparation.

Methods for estimating tributary streamflow in the Chattahoochee River basin between Buford Dam and Franklin, Georgia

USGS Publications Warehouse

Stamey, Timothy C.

1998-01-01

Simple and reliable methods for estimating hourly streamflow are needed for the calibration and verification of a Chattahoochee River basin model between Buford Dam and Franklin, Ga. The river basin model is being developed by Georgia Department of Natural Resources, Environmental Protection Division, as part of their Chattahoochee River Modeling Project. Concurrent streamflow data collected at 19 continuous-record, and 31 partial-record streamflow stations, were used in ordinary least-squares linear regression analyses to define estimating equations, and in verifying drainage-area prorations. The resulting regression or drainage-area ratio estimating equations were used to compute hourly streamflow at the partial-record stations. The coefficients of determination (r-squared values) for the regression estimating equations ranged from 0.90 to 0.99. Observed and estimated hourly and daily streamflow data were computed for May 1, 1995, through October 31, 1995. Comparisons of observed and estimated daily streamflow data for 12 continuous-record tributary stations, that had available streamflow data for all or part of the period from May 1, 1995, to October 31, 1995, indicate that the mean error of estimate for the daily streamflow was about 25 percent.

Criterion for evaluating the predictive ability of nonlinear regression models without cross-validation.

PubMed

Kaneko, Hiromasa; Funatsu, Kimito

2013-09-23

We propose predictive performance criteria for nonlinear regression models without cross-validation. The proposed criteria are the determination coefficient and the root-mean-square error for the midpoints between k-nearest-neighbor data points. These criteria can be used to evaluate predictive ability after the regression models are updated, whereas cross-validation cannot be performed in such a situation. The proposed method is effective and helpful in handling big data when cross-validation cannot be applied. By analyzing data from numerical simulations and quantitative structural relationships, we confirm that the proposed criteria enable the predictive ability of the nonlinear regression models to be appropriately quantified.

GSTAR-SUR Modeling With Calendar Variations And Intervention To Forecast Outflow Of Currencies In Java Indonesia

NASA Astrophysics Data System (ADS)

Akbar, M. S.; Setiawan; Suhartono; Ruchjana, B. N.; Riyadi, M. A. A.

2018-03-01

Ordinary Least Squares (OLS) is general method to estimates Generalized Space Time Autoregressive (GSTAR) parameters. But in some cases, the residuals of GSTAR are correlated between location. If OLS is applied to this case, then the estimators are inefficient. Generalized Least Squares (GLS) is a method used in Seemingly Unrelated Regression (SUR) model. This method estimated parameters of some models with residuals between equations are correlated. Simulation study shows that GSTAR with GLS method for estimating parameters (GSTAR-SUR) is more efficient than GSTAR-OLS method. The purpose of this research is to apply GSTAR-SUR with calendar variation and intervention as exogenous variable (GSTARX-SUR) for forecast outflow of currency in Java, Indonesia. As a result, GSTARX-SUR provides better performance than GSTARX-OLS.

Variable selection based on clustering analysis for improvement of polyphenols prediction in green tea using synchronous fluorescence spectra

NASA Astrophysics Data System (ADS)

Shan, Jiajia; Wang, Xue; Zhou, Hao; Han, Shuqing; Riza, Dimas Firmanda Al; Kondo, Naoshi

2018-04-01

Synchronous fluorescence spectra, combined with multivariate analysis were used to predict flavonoids content in green tea rapidly and nondestructively. This paper presented a new and efficient spectral intervals selection method called clustering based partial least square (CL-PLS), which selected informative wavelengths by combining clustering concept and partial least square (PLS) methods to improve models’ performance by synchronous fluorescence spectra. The fluorescence spectra of tea samples were obtained and k-means and kohonen-self organizing map clustering algorithms were carried out to cluster full spectra into several clusters, and sub-PLS regression model was developed on each cluster. Finally, CL-PLS models consisting of gradually selected clusters were built. Correlation coefficient (R) was used to evaluate the effect on prediction performance of PLS models. In addition, variable influence on projection partial least square (VIP-PLS), selectivity ratio partial least square (SR-PLS), interval partial least square (iPLS) models and full spectra PLS model were investigated and the results were compared. The results showed that CL-PLS presented the best result for flavonoids prediction using synchronous fluorescence spectra.

Variable selection based on clustering analysis for improvement of polyphenols prediction in green tea using synchronous fluorescence spectra.

PubMed

Shan, Jiajia; Wang, Xue; Zhou, Hao; Han, Shuqing; Riza, Dimas Firmanda Al; Kondo, Naoshi

2018-03-13

Synchronous fluorescence spectra, combined with multivariate analysis were used to predict flavonoids content in green tea rapidly and nondestructively. This paper presented a new and efficient spectral intervals selection method called clustering based partial least square (CL-PLS), which selected informative wavelengths by combining clustering concept and partial least square (PLS) methods to improve models' performance by synchronous fluorescence spectra. The fluorescence spectra of tea samples were obtained and k-means and kohonen-self organizing map clustering algorithms were carried out to cluster full spectra into several clusters, and sub-PLS regression model was developed on each cluster. Finally, CL-PLS models consisting of gradually selected clusters were built. Correlation coefficient (R) was used to evaluate the effect on prediction performance of PLS models. In addition, variable influence on projection partial least square (VIP-PLS), selectivity ratio partial least square (SR-PLS), interval partial least square (iPLS) models and full spectra PLS model were investigated and the results were compared. The results showed that CL-PLS presented the best result for flavonoids prediction using synchronous fluorescence spectra.

Comparing methods of analysing datasets with small clusters: case studies using four paediatric datasets.

PubMed

Marston, Louise; Peacock, Janet L; Yu, Keming; Brocklehurst, Peter; Calvert, Sandra A; Greenough, Anne; Marlow, Neil

2009-07-01

Studies of prematurely born infants contain a relatively large percentage of multiple births, so the resulting data have a hierarchical structure with small clusters of size 1, 2 or 3. Ignoring the clustering may lead to incorrect inferences. The aim of this study was to compare statistical methods which can be used to analyse such data: generalised estimating equations, multilevel models, multiple linear regression and logistic regression. Four datasets which differed in total size and in percentage of multiple births (n = 254, multiple 18%; n = 176, multiple 9%; n = 10 098, multiple 3%; n = 1585, multiple 8%) were analysed. With the continuous outcome, two-level models produced similar results in the larger dataset, while generalised least squares multilevel modelling (ML GLS 'xtreg' in Stata) and maximum likelihood multilevel modelling (ML MLE 'xtmixed' in Stata) produced divergent estimates using the smaller dataset. For the dichotomous outcome, most methods, except generalised least squares multilevel modelling (ML GH 'xtlogit' in Stata) gave similar odds ratios and 95% confidence intervals within datasets. For the continuous outcome, our results suggest using multilevel modelling. We conclude that generalised least squares multilevel modelling (ML GLS 'xtreg' in Stata) and maximum likelihood multilevel modelling (ML MLE 'xtmixed' in Stata) should be used with caution when the dataset is small. Where the outcome is dichotomous and there is a relatively large percentage of non-independent data, it is recommended that these are accounted for in analyses using logistic regression with adjusted standard errors or multilevel modelling. If, however, the dataset has a small percentage of clusters greater than size 1 (e.g. a population dataset of children where there are few multiples) there appears to be less need to adjust for clustering.

Methods for estimating the magnitude and frequency of floods for urban and small, rural streams in Georgia, South Carolina, and North Carolina, 2011

USGS Publications Warehouse

Feaster, Toby D.; Gotvald, Anthony J.; Weaver, J. Curtis

2014-01-01

Reliable estimates of the magnitude and frequency of floods are essential for the design of transportation and water-conveyance structures, flood-insurance studies, and flood-plain management. Such estimates are particularly important in densely populated urban areas. In order to increase the number of streamflow-gaging stations (streamgages) available for analysis, expand the geographical coverage that would allow for application of regional regression equations across State boundaries, and build on a previous flood-frequency investigation of rural U.S Geological Survey streamgages in the Southeast United States, a multistate approach was used to update methods for determining the magnitude and frequency of floods in urban and small, rural streams that are not substantially affected by regulation or tidal fluctuations in Georgia, South Carolina, and North Carolina. The at-site flood-frequency analysis of annual peak-flow data for urban and small, rural streams (through September 30, 2011) included 116 urban streamgages and 32 small, rural streamgages, defined in this report as basins draining less than 1 square mile. The regional regression analysis included annual peak-flow data from an additional 338 rural streamgages previously included in U.S. Geological Survey flood-frequency reports and 2 additional rural streamgages in North Carolina that were not included in the previous Southeast rural flood-frequency investigation for a total of 488 streamgages included in the urban and small, rural regression analysis. The at-site flood-frequency analyses for the urban and small, rural streamgages included the expected moments algorithm, which is a modification of the Bulletin 17B log-Pearson type III method for fitting the statistical distribution to the logarithms of the annual peak flows. Where applicable, the flood-frequency analysis also included low-outlier and historic information. Additionally, the application of a generalized Grubbs-Becks test allowed for the detection of multiple potentially influential low outliers. Streamgage basin characteristics were determined using geographical information system techniques. Initial ordinary least squares regression simulations reduced the number of basin characteristics on the basis of such factors as statistical significance, coefficient of determination, Mallow’s Cp statistic, and ease of measurement of the explanatory variable. Application of generalized least squares regression techniques produced final predictive (regression) equations for estimating the 50-, 20-, 10-, 4-, 2-, 1-, 0.5-, and 0.2-percent annual exceedance probability flows for urban and small, rural ungaged basins for three hydrologic regions (HR1, Piedmont–Ridge and Valley; HR3, Sand Hills; and HR4, Coastal Plain), which previously had been defined from exploratory regression analysis in the Southeast rural flood-frequency investigation. Because of the limited availability of urban streamgages in the Coastal Plain of Georgia, South Carolina, and North Carolina, additional urban streamgages in Florida and New Jersey were used in the regression analysis for this region. Including the urban streamgages in New Jersey allowed for the expansion of the applicability of the predictive equations in the Coastal Plain from 3.5 to 53.5 square miles. Average standard error of prediction for the predictive equations, which is a measure of the average accuracy of the regression equations when predicting flood estimates for ungaged sites, range from 25.0 percent for the 10-percent annual exceedance probability regression equation for the Piedmont–Ridge and Valley region to 73.3 percent for the 0.2-percent annual exceedance probability regression equation for the Sand Hills region.

Analyzing Multilevel Data: Comparing Findings from Hierarchical Linear Modeling and Ordinary Least Squares Regression

ERIC Educational Resources Information Center

Rocconi, Louis M.

2013-01-01

This study examined the differing conclusions one may come to depending upon the type of analysis chosen, hierarchical linear modeling or ordinary least squares (OLS) regression. To illustrate this point, this study examined the influences of seniors' self-reported critical thinking abilities three ways: (1) an OLS regression with the student…

Partial Least Squares Regression Can Aid in Detecting Differential Abundance of Multiple Features in Sets of Metagenomic Samples

PubMed Central

Libiger, Ondrej; Schork, Nicholas J.

2015-01-01

It is now feasible to examine the composition and diversity of microbial communities (i.e., “microbiomes”) that populate different human organs and orifices using DNA sequencing and related technologies. To explore the potential links between changes in microbial communities and various diseases in the human body, it is essential to test associations involving different species within and across microbiomes, environmental settings and disease states. Although a number of statistical techniques exist for carrying out relevant analyses, it is unclear which of these techniques exhibit the greatest statistical power to detect associations given the complexity of most microbiome datasets. We compared the statistical power of principal component regression, partial least squares regression, regularized regression, distance-based regression, Hill's diversity measures, and a modified test implemented in the popular and widely used microbiome analysis methodology “Metastats” across a wide range of simulated scenarios involving changes in feature abundance between two sets of metagenomic samples. For this purpose, simulation studies were used to change the abundance of microbial species in a real dataset from a published study examining human hands. Each technique was applied to the same data, and its ability to detect the simulated change in abundance was assessed. We hypothesized that a small subset of methods would outperform the rest in terms of the statistical power. Indeed, we found that the Metastats technique modified to accommodate multivariate analysis and partial least squares regression yielded high power under the models and data sets we studied. The statistical power of diversity measure-based tests, distance-based regression and regularized regression was significantly lower. Our results provide insight into powerful analysis strategies that utilize information on species counts from large microbiome data sets exhibiting skewed frequency distributions obtained on a small to moderate number of samples. PMID:26734061

A phylogenetic Kalman filter for ancestral trait reconstruction using molecular data.

PubMed

Lartillot, Nicolas

2014-02-15

Correlation between life history or ecological traits and genomic features such as nucleotide or amino acid composition can be used for reconstructing the evolutionary history of the traits of interest along phylogenies. Thus far, however, such ancestral reconstructions have been done using simple linear regression approaches that do not account for phylogenetic inertia. These reconstructions could instead be seen as a genuine comparative regression problem, such as formalized by classical generalized least-square comparative methods, in which the trait of interest and the molecular predictor are represented as correlated Brownian characters coevolving along the phylogeny. Here, a Bayesian sampler is introduced, representing an alternative and more efficient algorithmic solution to this comparative regression problem, compared with currently existing generalized least-square approaches. Technically, ancestral trait reconstruction based on a molecular predictor is shown to be formally equivalent to a phylogenetic Kalman filter problem, for which backward and forward recursions are developed and implemented in the context of a Markov chain Monte Carlo sampler. The comparative regression method results in more accurate reconstructions and a more faithful representation of uncertainty, compared with simple linear regression. Application to the reconstruction of the evolution of optimal growth temperature in Archaea, using GC composition in ribosomal RNA stems and amino acid composition of a sample of protein-coding genes, confirms previous findings, in particular, pointing to a hyperthermophilic ancestor for the kingdom. The program is freely available at www.phylobayes.org.

Evaluation of in-line Raman data for end-point determination of a coating process: Comparison of Science-Based Calibration, PLS-regression and univariate data analysis.

PubMed

Barimani, Shirin; Kleinebudde, Peter

2017-10-01

A multivariate analysis method, Science-Based Calibration (SBC), was used for the first time for endpoint determination of a tablet coating process using Raman data. Two types of tablet cores, placebo and caffeine cores, received a coating suspension comprising a polyvinyl alcohol-polyethylene glycol graft-copolymer and titanium dioxide to a maximum coating thickness of 80µm. Raman spectroscopy was used as in-line PAT tool. The spectra were acquired every minute and correlated to the amount of applied aqueous coating suspension. SBC was compared to another well-known multivariate analysis method, Partial Least Squares-regression (PLS) and a simpler approach, Univariate Data Analysis (UVDA). All developed calibration models had coefficient of determination values (R 2 ) higher than 0.99. The coating endpoints could be predicted with root mean square errors (RMSEP) less than 3.1% of the applied coating suspensions. Compared to PLS and UVDA, SBC proved to be an alternative multivariate calibration method with high predictive power. Copyright © 2017 Elsevier B.V. All rights reserved.

Use of Vis/NIRS for the determination of sugar content of cola soft drinks based on chemometric methods

NASA Astrophysics Data System (ADS)

Liu, Fei; He, Yong

2008-03-01

Three different chemometric methods were performed for the determination of sugar content of cola soft drinks using visible and near infrared spectroscopy (Vis/NIRS). Four varieties of colas were prepared and 180 samples (45 samples for each variety) were selected for the calibration set, while 60 samples (15 samples for each variety) for the validation set. The smoothing way of Savitzky-Golay, standard normal variate (SNV) and Savitzky-Golay first derivative transformation were applied for the pre-processing of spectral data. The first eleven principal components (PCs) extracted by partial least squares (PLS) analysis were employed as the inputs of BP neural network (BPNN) and least squares-support vector machine (LS-SVM) model. Then the BPNN model with the optimal structural parameters and LS-SVM model with radial basis function (RBF) kernel were applied to build the regression model with a comparison of PLS regression. The correlation coefficient (r), root mean square error of prediction (RMSEP) and bias for prediction were 0.971, 1.259 and -0.335 for PLS, 0.986, 0.763, and -0.042 for BPNN, while 0.978, 0.995 and -0.227 for LS-SVM, respectively. All the three methods supplied a high and satisfying precision. The results indicated that Vis/NIR spectroscopy combined with chemometric methods could be utilized as a high precision way for the determination of sugar content of cola soft drinks.

Direct quantification of test bacteria in synthetic water-polluted samples by square wave voltammetry and chemometric methods.

PubMed

Carpani, Irene; Conti, Paolo; Lanteri, Silvia; Legnani, Pier Paolo; Leoni, Erica; Tonelli, Domenica

2008-02-28

A home-made microelectrode array, based on reticulated vitreous carbon, was used as working electrode in square wave voltammetry experiments to quantify the bacterial load of Escherichia coli ATCC 13706 and Pseudomonas aeruginosa ATCC 27853, chosen as test microorganisms, in synthetic samples similar to drinking water (phosphate buffer). Raw electrochemical signals were analysed with partial least squares regression coupled to variable selection in order to correlate these values with the bacterial load estimated by aerobic plate counting. The results demonstrated the ability of the method to detect even low loads of microorganisms in synthetic water samples. In particular, the model detects the bacterial load in the range 3-2,020 CFU ml(-1) for E. coli and in the range 76-155,556 CFU ml(-1) for P. aeruginosa.

A novel multi-target regression framework for time-series prediction of drug efficacy.

PubMed

Li, Haiqing; Zhang, Wei; Chen, Ying; Guo, Yumeng; Li, Guo-Zheng; Zhu, Xiaoxin

2017-01-18

Excavating from small samples is a challenging pharmacokinetic problem, where statistical methods can be applied. Pharmacokinetic data is special due to the small samples of high dimensionality, which makes it difficult to adopt conventional methods to predict the efficacy of traditional Chinese medicine (TCM) prescription. The main purpose of our study is to obtain some knowledge of the correlation in TCM prescription. Here, a novel method named Multi-target Regression Framework to deal with the problem of efficacy prediction is proposed. We employ the correlation between the values of different time sequences and add predictive targets of previous time as features to predict the value of current time. Several experiments are conducted to test the validity of our method and the results of leave-one-out cross-validation clearly manifest the competitiveness of our framework. Compared with linear regression, artificial neural networks, and partial least squares, support vector regression combined with our framework demonstrates the best performance, and appears to be more suitable for this task.

A novel multi-target regression framework for time-series prediction of drug efficacy

PubMed Central

Li, Haiqing; Zhang, Wei; Chen, Ying; Guo, Yumeng; Li, Guo-Zheng; Zhu, Xiaoxin

2017-01-01

Excavating from small samples is a challenging pharmacokinetic problem, where statistical methods can be applied. Pharmacokinetic data is special due to the small samples of high dimensionality, which makes it difficult to adopt conventional methods to predict the efficacy of traditional Chinese medicine (TCM) prescription. The main purpose of our study is to obtain some knowledge of the correlation in TCM prescription. Here, a novel method named Multi-target Regression Framework to deal with the problem of efficacy prediction is proposed. We employ the correlation between the values of different time sequences and add predictive targets of previous time as features to predict the value of current time. Several experiments are conducted to test the validity of our method and the results of leave-one-out cross-validation clearly manifest the competitiveness of our framework. Compared with linear regression, artificial neural networks, and partial least squares, support vector regression combined with our framework demonstrates the best performance, and appears to be more suitable for this task. PMID:28098186

Bootstrap Enhanced Penalized Regression for Variable Selection with Neuroimaging Data.

PubMed

Abram, Samantha V; Helwig, Nathaniel E; Moodie, Craig A; DeYoung, Colin G; MacDonald, Angus W; Waller, Niels G

2016-01-01

Recent advances in fMRI research highlight the use of multivariate methods for examining whole-brain connectivity. Complementary data-driven methods are needed for determining the subset of predictors related to individual differences. Although commonly used for this purpose, ordinary least squares (OLS) regression may not be ideal due to multi-collinearity and over-fitting issues. Penalized regression is a promising and underutilized alternative to OLS regression. In this paper, we propose a nonparametric bootstrap quantile (QNT) approach for variable selection with neuroimaging data. We use real and simulated data, as well as annotated R code, to demonstrate the benefits of our proposed method. Our results illustrate the practical potential of our proposed bootstrap QNT approach. Our real data example demonstrates how our method can be used to relate individual differences in neural network connectivity with an externalizing personality measure. Also, our simulation results reveal that the QNT method is effective under a variety of data conditions. Penalized regression yields more stable estimates and sparser models than OLS regression in situations with large numbers of highly correlated neural predictors. Our results demonstrate that penalized regression is a promising method for examining associations between neural predictors and clinically relevant traits or behaviors. These findings have important implications for the growing field of functional connectivity research, where multivariate methods produce numerous, highly correlated brain networks.

Bootstrap Enhanced Penalized Regression for Variable Selection with Neuroimaging Data

PubMed Central

Abram, Samantha V.; Helwig, Nathaniel E.; Moodie, Craig A.; DeYoung, Colin G.; MacDonald, Angus W.; Waller, Niels G.

2016-01-01

Recent advances in fMRI research highlight the use of multivariate methods for examining whole-brain connectivity. Complementary data-driven methods are needed for determining the subset of predictors related to individual differences. Although commonly used for this purpose, ordinary least squares (OLS) regression may not be ideal due to multi-collinearity and over-fitting issues. Penalized regression is a promising and underutilized alternative to OLS regression. In this paper, we propose a nonparametric bootstrap quantile (QNT) approach for variable selection with neuroimaging data. We use real and simulated data, as well as annotated R code, to demonstrate the benefits of our proposed method. Our results illustrate the practical potential of our proposed bootstrap QNT approach. Our real data example demonstrates how our method can be used to relate individual differences in neural network connectivity with an externalizing personality measure. Also, our simulation results reveal that the QNT method is effective under a variety of data conditions. Penalized regression yields more stable estimates and sparser models than OLS regression in situations with large numbers of highly correlated neural predictors. Our results demonstrate that penalized regression is a promising method for examining associations between neural predictors and clinically relevant traits or behaviors. These findings have important implications for the growing field of functional connectivity research, where multivariate methods produce numerous, highly correlated brain networks. PMID:27516732

A Comparative Study of Pairwise Learning Methods Based on Kernel Ridge Regression.

PubMed

Stock, Michiel; Pahikkala, Tapio; Airola, Antti; De Baets, Bernard; Waegeman, Willem

2018-06-12

Many machine learning problems can be formulated as predicting labels for a pair of objects. Problems of that kind are often referred to as pairwise learning, dyadic prediction, or network inference problems. During the past decade, kernel methods have played a dominant role in pairwise learning. They still obtain a state-of-the-art predictive performance, but a theoretical analysis of their behavior has been underexplored in the machine learning literature. In this work we review and unify kernel-based algorithms that are commonly used in different pairwise learning settings, ranging from matrix filtering to zero-shot learning. To this end, we focus on closed-form efficient instantiations of Kronecker kernel ridge regression. We show that independent task kernel ridge regression, two-step kernel ridge regression, and a linear matrix filter arise naturally as a special case of Kronecker kernel ridge regression, implying that all these methods implicitly minimize a squared loss. In addition, we analyze universality, consistency, and spectral filtering properties. Our theoretical results provide valuable insights into assessing the advantages and limitations of existing pairwise learning methods.

Discriminative least squares regression for multiclass classification and feature selection.

PubMed

Xiang, Shiming; Nie, Feiping; Meng, Gaofeng; Pan, Chunhong; Zhang, Changshui

2012-11-01

This paper presents a framework of discriminative least squares regression (LSR) for multiclass classification and feature selection. The core idea is to enlarge the distance between different classes under the conceptual framework of LSR. First, a technique called ε-dragging is introduced to force the regression targets of different classes moving along opposite directions such that the distances between classes can be enlarged. Then, the ε-draggings are integrated into the LSR model for multiclass classification. Our learning framework, referred to as discriminative LSR, has a compact model form, where there is no need to train two-class machines that are independent of each other. With its compact form, this model can be naturally extended for feature selection. This goal is achieved in terms of L2,1 norm of matrix, generating a sparse learning model for feature selection. The model for multiclass classification and its extension for feature selection are finally solved elegantly and efficiently. Experimental evaluation over a range of benchmark datasets indicates the validity of our method.

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

NASA Astrophysics Data System (ADS)

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.

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

PubMed

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.

Near-infrared hyperspectral imaging and partial least squares regression for rapid and reagentless determination of Enterobacteriaceae on chicken fillets.

PubMed

Feng, Yao-Ze; Elmasry, Gamal; Sun, Da-Wen; Scannell, Amalia G M; Walsh, Des; Morcy, Noha

2013-06-01

Bacterial pathogens are the main culprits for outbreaks of food-borne illnesses. This study aimed to use the hyperspectral imaging technique as a non-destructive tool for quantitative and direct determination of Enterobacteriaceae loads on chicken fillets. Partial least squares regression (PLSR) models were established and the best model using full wavelengths was obtained in the spectral range 930-1450 nm with coefficients of determination R(2)≥ 0.82 and root mean squared errors (RMSEs) ≤ 0.47 log(10)CFUg(-1). In further development of simplified models, second derivative spectra and weighted PLS regression coefficients (BW) were utilised to select important wavelengths. However, the three wavelengths (930, 1121 and 1345 nm) selected from BW were competent and more preferred for predicting Enterobacteriaceae loads with R(2) of 0.89, 0.86 and 0.87 and RMSEs of 0.33, 0.40 and 0.45 log(10)CFUg(-1) for calibration, cross-validation and prediction, respectively. Besides, the constructed prediction map provided the distribution of Enterobacteriaceae bacteria on chicken fillets, which cannot be achieved by conventional methods. It was demonstrated that hyperspectral imaging is a potential tool for determining food sanitation and detecting bacterial pathogens on food matrix without using complicated laboratory regimes. Copyright © 2012 Elsevier Ltd. All rights reserved.

Quantitative Structure Retention Relationships of Polychlorinated Dibenzodioxins and Dibenzofurans

DTIC Science & Technology

1991-08-01

be a projection onto the X-Y plane. The algorithm for this calculation can be found in Stouch and Jurs (22), but was further refined by Rohrbaugh and...throughspace distances. WPSA2 (c) Weighted positive charged surface area. MOMH2 (c) Second major moment of inertia with hydrogens attached. CSTR 3 (d) Sum...of the models. The robust regression analysis method calculates a regression model using a least median squares algorithm which is not as susceptible

Local polynomial estimation of heteroscedasticity in a multivariate linear regression model and its applications in economics.

PubMed

Su, Liyun; Zhao, Yanyong; Yan, Tianshun; Li, Fenglan

2012-01-01

Multivariate local polynomial fitting is applied to the multivariate linear heteroscedastic regression model. Firstly, the local polynomial fitting is applied to estimate heteroscedastic function, then the coefficients of regression model are obtained by using generalized least squares method. One noteworthy feature of our approach is that we avoid the testing for heteroscedasticity by improving the traditional two-stage method. Due to non-parametric technique of local polynomial estimation, it is unnecessary to know the form of heteroscedastic function. Therefore, we can improve the estimation precision, when the heteroscedastic function is unknown. Furthermore, we verify that the regression coefficients is asymptotic normal based on numerical simulations and normal Q-Q plots of residuals. Finally, the simulation results and the local polynomial estimation of real data indicate that our approach is surely effective in finite-sample situations.

Regression-assisted deconvolution.

PubMed

McIntyre, Julie; Stefanski, Leonard A

2011-06-30

We present a semi-parametric deconvolution estimator for the density function of a random variable biX that is measured with error, a common challenge in many epidemiological studies. Traditional deconvolution estimators rely only on assumptions about the distribution of X and the error in its measurement, and ignore information available in auxiliary variables. Our method assumes the availability of a covariate vector statistically related to X by a mean-variance function regression model, where regression errors are normally distributed and independent of the measurement errors. Simulations suggest that the estimator achieves a much lower integrated squared error than the observed-data kernel density estimator when models are correctly specified and the assumption of normal regression errors is met. We illustrate the method using anthropometric measurements of newborns to estimate the density function of newborn length. Copyright © 2011 John Wiley & Sons, Ltd.

Detection and quantification of adulteration in sandalwood oil through near infrared spectroscopy.

PubMed

Kuriakose, Saji; Thankappan, Xavier; Joe, Hubert; Venkataraman, Venkateswaran

2010-10-01

The confirmation of authenticity of essential oils and the detection of adulteration are problems of increasing importance in the perfumes, pharmaceutical, flavor and fragrance industries. This is especially true for 'value added' products like sandalwood oil. A methodical study is conducted here to demonstrate the potential use of Near Infrared (NIR) spectroscopy along with multivariate calibration models like principal component regression (PCR) and partial least square regression (PLSR) as rapid analytical techniques for the qualitative and quantitative determination of adulterants in sandalwood oil. After suitable pre-processing of the NIR raw spectral data, the models are built-up by cross-validation. The lowest Root Mean Square Error of Cross-Validation and Calibration (RMSECV and RMSEC % v/v) are used as a decision supporting system to fix the optimal number of factors. The coefficient of determination (R(2)) and the Root Mean Square Error of Prediction (RMSEP % v/v) in the prediction sets are used as the evaluation parameters (R(2) = 0.9999 and RMSEP = 0.01355). The overall result leads to the conclusion that NIR spectroscopy with chemometric techniques could be successfully used as a rapid, simple, instant and non-destructive method for the detection of adulterants, even 1% of the low-grade oils, in the high quality form of sandalwood oil.

Determination of diosmin in pharmaceutical formulations using Fourier transform infrared spectrophotometry

PubMed Central

Bunaciu, Andrei A.; Udristioiu, Gabriela Elena; Ruţă, Lavinia L.; Fleschin, Şerban; Aboul-Enein, Hassan Y.

2009-01-01

A Fourier transform infrared (FT-IR) spectrometric method was developed for the rapid, direct measurement of diosmin in different pharmaceutical drugs. Conventional KBr-spectra were compared for best determination of active substance in commercial preparations. The Beer–Lambert law and two chemometric approaches, partial least squares (PLS) and principal component regression (PCR+) methods, were tried in data processing. PMID:23960715

Curriculum-Based Measurement of Reading: An Evaluation of Frequentist and Bayesian Methods to Model Progress Monitoring Data

ERIC Educational Resources Information Center

Christ, Theodore J.; Desjardins, Christopher David

2018-01-01

Curriculum-Based Measurement of Oral Reading (CBM-R) is often used to monitor student progress and guide educational decisions. Ordinary least squares regression (OLSR) is the most widely used method to estimate the slope, or rate of improvement (ROI), even though published research demonstrates OLSR's lack of validity and reliability, and…

A non-linear data mining parameter selection algorithm for continuous variables

PubMed Central

Razavi, Marianne; Brady, Sean

2017-01-01

In this article, we propose a new data mining algorithm, by which one can both capture the non-linearity in data and also find the best subset model. To produce an enhanced subset of the original variables, a preferred selection method should have the potential of adding a supplementary level of regression analysis that would capture complex relationships in the data via mathematical transformation of the predictors and exploration of synergistic effects of combined variables. The method that we present here has the potential to produce an optimal subset of variables, rendering the overall process of model selection more efficient. This algorithm introduces interpretable parameters by transforming the original inputs and also a faithful fit to the data. The core objective of this paper is to introduce a new estimation technique for the classical least square regression framework. This new automatic variable transformation and model selection method could offer an optimal and stable model that minimizes the mean square error and variability, while combining all possible subset selection methodology with the inclusion variable transformations and interactions. Moreover, this method controls multicollinearity, leading to an optimal set of explanatory variables. PMID:29131829

Approximate l-fold cross-validation with Least Squares SVM and Kernel Ridge Regression

DOE Office of Scientific and Technical Information (OSTI.GOV)

Edwards, Richard E; Zhang, Hao; Parker, Lynne Edwards

2013-01-01

Kernel methods have difficulties scaling to large modern data sets. The scalability issues are based on computational and memory requirements for working with a large matrix. These requirements have been addressed over the years by using low-rank kernel approximations or by improving the solvers scalability. However, Least Squares Support VectorMachines (LS-SVM), a popular SVM variant, and Kernel Ridge Regression still have several scalability issues. In particular, the O(n^3) computational complexity for solving a single model, and the overall computational complexity associated with tuning hyperparameters are still major problems. We address these problems by introducing an O(n log n) approximate l-foldmore » cross-validation method that uses a multi-level circulant matrix to approximate the kernel. In addition, we prove our algorithm s computational complexity and present empirical runtimes on data sets with approximately 1 million data points. We also validate our approximate method s effectiveness at selecting hyperparameters on real world and standard benchmark data sets. Lastly, we provide experimental results on using a multi-level circulant kernel approximation to solve LS-SVM problems with hyperparameters selected using our method.« less

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

PubMed

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 metamodelling in systems biology, especially for highly nonlinear or non-monotone parameter to phenotype maps. The algorithm can be flexibly adjusted to suit the complexity of the dynamic model behaviour, inviting automation in the metamodelling of complex systems.

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

PubMed Central

2011-01-01

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 loops. Conclusions HC-PLSR is a promising approach for metamodelling in systems biology, especially for highly nonlinear or non-monotone parameter to phenotype maps. The algorithm can be flexibly adjusted to suit the complexity of the dynamic model behaviour, inviting automation in the metamodelling of complex systems. PMID:21627852

Assessment of the line transect method: an examination of the spatial patterns of down and standing dead wood

Treesearch

Duncan C. Lutes

2002-01-01

The line transect method, its underlying assumptions, and the spatial patterning of down and standing pieces of dead wood were examined at the Tenderfoot Creek Experimental Forest in central Montana. The accuracy of the line transect method was not determined due to conflicting results of t-tests and ordinary least squares regression. In most instances down pieces were...

A comparison of five methods to predict genomic breeding values of dairy bulls from genome-wide SNP markers

PubMed Central

2009-01-01

Background Genomic selection (GS) uses molecular breeding values (MBV) derived from dense markers across the entire genome for selection of young animals. The accuracy of MBV prediction is important for a successful application of GS. Recently, several methods have been proposed to estimate MBV. Initial simulation studies have shown that these methods can accurately predict MBV. In this study we compared the accuracies and possible bias of five different regression methods in an empirical application in dairy cattle. Methods Genotypes of 7,372 SNP and highly accurate EBV of 1,945 dairy bulls were used to predict MBV for protein percentage (PPT) and a profit index (Australian Selection Index, ASI). Marker effects were estimated by least squares regression (FR-LS), Bayesian regression (Bayes-R), random regression best linear unbiased prediction (RR-BLUP), partial least squares regression (PLSR) and nonparametric support vector regression (SVR) in a training set of 1,239 bulls. Accuracy and bias of MBV prediction were calculated from cross-validation of the training set and tested against a test team of 706 young bulls. Results For both traits, FR-LS using a subset of SNP was significantly less accurate than all other methods which used all SNP. Accuracies obtained by Bayes-R, RR-BLUP, PLSR and SVR were very similar for ASI (0.39-0.45) and for PPT (0.55-0.61). Overall, SVR gave the highest accuracy. All methods resulted in biased MBV predictions for ASI, for PPT only RR-BLUP and SVR predictions were unbiased. A significant decrease in accuracy of prediction of ASI was seen in young test cohorts of bulls compared to the accuracy derived from cross-validation of the training set. This reduction was not apparent for PPT. Combining MBV predictions with pedigree based predictions gave 1.05 - 1.34 times higher accuracies compared to predictions based on pedigree alone. Some methods have largely different computational requirements, with PLSR and RR-BLUP requiring the least computing time. Conclusions The four methods which use information from all SNP namely RR-BLUP, Bayes-R, PLSR and SVR generate similar accuracies of MBV prediction for genomic selection, and their use in the selection of immediate future generations in dairy cattle will be comparable. The use of FR-LS in genomic selection is not recommended. PMID:20043835

Assessing Interval Estimation Methods for Hill Model Parameters in a High-Throughput Screening Context (SOT)

EPA Science Inventory

The Hill model of concentration-response is ubiquitous in toxicology, perhaps because its parameters directly relate to biologically significant metrics of toxicity such as efficacy and potency. Point estimates of these parameters obtained through least squares regression or maxi...

Assessing Interval Estimation Methods for Hill Model Parameters in a High-Throughput Screening Context (IVIVE meeting)

EPA Science Inventory

The Hill model of concentration-response is ubiquitous in toxicology, perhaps because its parameters directly relate to biologically significant metrics of toxicity such as efficacy and potency. Point estimates of these parameters obtained through least squares regression or maxi...

Comparison between Two Linear Supervised Learning Machines' Methods with Principle Component Based Methods for the Spectrofluorimetric Determination of Agomelatine and Its Degradants.

PubMed

Elkhoudary, Mahmoud M; Naguib, Ibrahim A; Abdel Salam, Randa A; Hadad, Ghada M

2017-05-01

Four accurate, sensitive and reliable stability indicating chemometric methods were developed for the quantitative determination of Agomelatine (AGM) whether in pure form or in pharmaceutical formulations. Two supervised learning machines' methods; linear artificial neural networks (PC-linANN) preceded by principle component analysis and linear support vector regression (linSVR), were compared with two principle component based methods; principle component regression (PCR) as well as partial least squares (PLS) for the spectrofluorimetric determination of AGM and its degradants. The results showed the benefits behind using linear learning machines' methods and the inherent merits of their algorithms in handling overlapped noisy spectral data especially during the challenging determination of AGM alkaline and acidic degradants (DG1 and DG2). Relative mean squared error of prediction (RMSEP) for the proposed models in the determination of AGM were 1.68, 1.72, 0.68 and 0.22 for PCR, PLS, SVR and PC-linANN; respectively. The results showed the superiority of supervised learning machines' methods over principle component based methods. Besides, the results suggested that linANN is the method of choice for determination of components in low amounts with similar overlapped spectra and narrow linearity range. Comparison between the proposed chemometric models and a reported HPLC method revealed the comparable performance and quantification power of the proposed models.

Reversed inverse regression for the univariate linear calibration and its statistical properties derived using a new methodology

NASA Astrophysics Data System (ADS)

Kang, Pilsang; Koo, Changhoi; Roh, Hokyu

2017-11-01

Since simple linear regression theory was established at the beginning of the 1900s, it has been used in a variety of fields. Unfortunately, it cannot be used directly for calibration. In practical calibrations, the observed measurements (the inputs) are subject to errors, and hence they vary, thus violating the assumption that the inputs are fixed. Therefore, in the case of calibration, the regression line fitted using the method of least squares is not consistent with the statistical properties of simple linear regression as already established based on this assumption. To resolve this problem, "classical regression" and "inverse regression" have been proposed. However, they do not completely resolve the problem. As a fundamental solution, we introduce "reversed inverse regression" along with a new methodology for deriving its statistical properties. In this study, the statistical properties of this regression are derived using the "error propagation rule" and the "method of simultaneous error equations" and are compared with those of the existing regression approaches. The accuracy of the statistical properties thus derived is investigated in a simulation study. We conclude that the newly proposed regression and methodology constitute the complete regression approach for univariate linear calibrations.

Determinant of securitization asset pricing in Malaysia

NASA Astrophysics Data System (ADS)

Bakri, M. H.; Ali, R.; Ismail, S.; Sufian, F.; Baharom, A. H.

2014-12-01

Malaysian firms have been reported involve in Asset Back Securities since 1986s where Cagamas is a pioneer. This research aims to examine the factor influencing primary market spread. Least square method and regression analysis are applied for the study period 2004-2012. The result shows one determinants in internal regression model and three determinants in external regression influence or contribute to the primary market spread and are statistically significant in developing the securitization in Malaysia. It can be concluded that transaction size significantly contribute to the determinant primary market spread in internal regression model while liquidity, transaction size and crisis is significant in both regression model. From five hypotheses, three hypotheses support that the determinants have a relationship with primary market spread.

ToxiM: A Toxicity Prediction Tool for Small Molecules Developed Using Machine Learning and Chemoinformatics Approaches.

PubMed

Sharma, Ashok K; Srivastava, Gopal N; Roy, Ankita; Sharma, Vineet K

2017-01-01

The experimental methods for the prediction of molecular toxicity are tedious and time-consuming tasks. Thus, the computational approaches could be used to develop alternative methods for toxicity prediction. We have developed a tool for the prediction of molecular toxicity along with the aqueous solubility and permeability of any molecule/metabolite. Using a comprehensive and curated set of toxin molecules as a training set, the different chemical and structural based features such as descriptors and fingerprints were exploited for feature selection, optimization and development of machine learning based classification and regression models. The compositional differences in the distribution of atoms were apparent between toxins and non-toxins, and hence, the molecular features were used for the classification and regression. On 10-fold cross-validation, the descriptor-based, fingerprint-based and hybrid-based classification models showed similar accuracy (93%) and Matthews's correlation coefficient (0.84). The performances of all the three models were comparable (Matthews's correlation coefficient = 0.84-0.87) on the blind dataset. In addition, the regression-based models using descriptors as input features were also compared and evaluated on the blind dataset. Random forest based regression model for the prediction of solubility performed better ( R 2 = 0.84) than the multi-linear regression (MLR) and partial least square regression (PLSR) models, whereas, the partial least squares based regression model for the prediction of permeability (caco-2) performed better ( R 2 = 0.68) in comparison to the random forest and MLR based regression models. The performance of final classification and regression models was evaluated using the two validation datasets including the known toxins and commonly used constituents of health products, which attests to its accuracy. The ToxiM web server would be a highly useful and reliable tool for the prediction of toxicity, solubility, and permeability of small molecules.

ToxiM: A Toxicity Prediction Tool for Small Molecules Developed Using Machine Learning and Chemoinformatics Approaches

PubMed Central

Sharma, Ashok K.; Srivastava, Gopal N.; Roy, Ankita; Sharma, Vineet K.

2017-01-01

The experimental methods for the prediction of molecular toxicity are tedious and time-consuming tasks. Thus, the computational approaches could be used to develop alternative methods for toxicity prediction. We have developed a tool for the prediction of molecular toxicity along with the aqueous solubility and permeability of any molecule/metabolite. Using a comprehensive and curated set of toxin molecules as a training set, the different chemical and structural based features such as descriptors and fingerprints were exploited for feature selection, optimization and development of machine learning based classification and regression models. The compositional differences in the distribution of atoms were apparent between toxins and non-toxins, and hence, the molecular features were used for the classification and regression. On 10-fold cross-validation, the descriptor-based, fingerprint-based and hybrid-based classification models showed similar accuracy (93%) and Matthews's correlation coefficient (0.84). The performances of all the three models were comparable (Matthews's correlation coefficient = 0.84–0.87) on the blind dataset. In addition, the regression-based models using descriptors as input features were also compared and evaluated on the blind dataset. Random forest based regression model for the prediction of solubility performed better (R2 = 0.84) than the multi-linear regression (MLR) and partial least square regression (PLSR) models, whereas, the partial least squares based regression model for the prediction of permeability (caco-2) performed better (R2 = 0.68) in comparison to the random forest and MLR based regression models. The performance of final classification and regression models was evaluated using the two validation datasets including the known toxins and commonly used constituents of health products, which attests to its accuracy. The ToxiM web server would be a highly useful and reliable tool for the prediction of toxicity, solubility, and permeability of small molecules. PMID:29249969

Weibull Modulus Estimated by the Non-linear Least Squares Method: A Solution to Deviation Occurring in Traditional Weibull Estimation

NASA Astrophysics Data System (ADS)

Li, T.; Griffiths, W. D.; Chen, J.

2017-11-01

The Maximum Likelihood method and the Linear Least Squares (LLS) method have been widely used to estimate Weibull parameters for reliability of brittle and metal materials. In the last 30 years, many researchers focused on the bias of Weibull modulus estimation, and some improvements have been achieved, especially in the case of the LLS method. However, there is a shortcoming in these methods for a specific type of data, where the lower tail deviates dramatically from the well-known linear fit in a classic LLS Weibull analysis. This deviation can be commonly found from the measured properties of materials, and previous applications of the LLS method on this kind of dataset present an unreliable linear regression. This deviation was previously thought to be due to physical flaws ( i.e., defects) contained in materials. However, this paper demonstrates that this deviation can also be caused by the linear transformation of the Weibull function, occurring in the traditional LLS method. Accordingly, it may not be appropriate to carry out a Weibull analysis according to the linearized Weibull function, and the Non-linear Least Squares method (Non-LS) is instead recommended for the Weibull modulus estimation of casting properties.

Application of Rapid Visco Analyser (RVA) viscograms and chemometrics for maize hardness characterisation.

PubMed

Guelpa, Anina; Bevilacqua, Marta; Marini, Federico; O'Kennedy, Kim; Geladi, Paul; Manley, Marena

2015-04-15

It has been established in this study that the Rapid Visco Analyser (RVA) can describe maize hardness, irrespective of the RVA profile, when used in association with appropriate multivariate data analysis techniques. Therefore, the RVA can complement or replace current and/or conventional methods as a hardness descriptor. Hardness modelling based on RVA viscograms was carried out using seven conventional hardness methods (hectoliter mass (HLM), hundred kernel mass (HKM), particle size index (PSI), percentage vitreous endosperm (%VE), protein content, percentage chop (%chop) and near infrared (NIR) spectroscopy) as references and three different RVA profiles (hard, soft and standard) as predictors. An approach using locally weighted partial least squares (LW-PLS) was followed to build the regression models. The resulted prediction errors (root mean square error of cross-validation (RMSECV) and root mean square error of prediction (RMSEP)) for the quantification of hardness values were always lower or in the same order of the laboratory error of the reference method. Copyright © 2014 Elsevier Ltd. All rights reserved.

Acidity measurement of iron ore powders using laser-induced breakdown spectroscopy with partial least squares regression.

PubMed

Hao, Z Q; Li, C M; Shen, M; Yang, X Y; Li, K H; Guo, L B; Li, X Y; Lu, Y F; Zeng, X Y

2015-03-23

Laser-induced breakdown spectroscopy (LIBS) with partial least squares regression (PLSR) has been applied to measuring the acidity of iron ore, which can be defined by the concentrations of oxides: CaO, MgO, Al₂O₃, and SiO₂. With the conventional internal standard calibration, it is difficult to establish the calibration curves of CaO, MgO, Al₂O₃, and SiO₂ in iron ore due to the serious matrix effects. PLSR is effective to address this problem due to its excellent performance in compensating the matrix effects. In this work, fifty samples were used to construct the PLSR calibration models for the above-mentioned oxides. These calibration models were validated by the 10-fold cross-validation method with the minimum root-mean-square errors (RMSE). Another ten samples were used as a test set. The acidities were calculated according to the estimated concentrations of CaO, MgO, Al₂O₃, and SiO₂ using the PLSR models. The average relative error (ARE) and RMSE of the acidity achieved 3.65% and 0.0048, respectively, for the test samples.

Assessing the sensitivity and robustness of prediction models for apple firmness using spectral scattering technique

USDA-ARS?s Scientific Manuscript database

Spectral scattering is useful for nondestructive sensing of fruit firmness. Prediction models, however, are typically built using multivariate statistical methods such as partial least squares regression (PLSR), whose performance generally depends on the characteristics of the data. The aim of this ...

Introductory Linear Regression Programs in Undergraduate Chemistry.

ERIC Educational Resources Information Center

Gale, Robert J.

1982-01-01

Presented are simple programs in BASIC and FORTRAN to apply the method of least squares. They calculate gradients and intercepts and express errors as standard deviations. An introduction of undergraduate students to such programs in a chemistry class is reviewed, and issues instructors should be aware of are noted. (MP)

Individual tree growth models for natural even-aged shortleaf pine

Treesearch

Chakra B. Budhathoki; Thomas B. Lynch; James M. Guldin

2006-01-01

Shortleaf pine (Pinus echinata Mill.) measurements were available from permanent plots established in even-aged stands of the Ouachita Mountains for studying growth. Annual basal area growth was modeled with a least-squares nonlinear regression method utilizing three measurements. The analysis showed that the parameter estimates were in agreement...

Using Remote Sensing Data to Evaluate Surface Soil Properties in Alabama Ultisols

NASA Technical Reports Server (NTRS)

Sullivan, Dana G.; Shaw, Joey N.; Rickman, Doug; Mask, Paul L.; Luvall, Jeff

2005-01-01

Evaluation of surface soil properties via remote sensing could facilitate soil survey mapping, erosion prediction and allocation of agrochemicals for precision management. The objective of this study was to evaluate the relationship between soil spectral signature and surface soil properties in conventionally managed row crop systems. High-resolution RS data were acquired over bare fields in the Coastal Plain, Appalachian Plateau, and Ridge and Valley provinces of Alabama using the Airborne Terrestrial Applications Sensor multispectral scanner. Soils ranged from sandy Kandiudults to fine textured Rhodudults. Surface soil samples (0-1 cm) were collected from 163 sampling points for soil organic carbon, particle size distribution, and citrate dithionite extractable iron content. Surface roughness, soil water content, and crusting were also measured during sampling. Two methods of analysis were evaluated: 1) multiple linear regression using common spectral band ratios, and 2) partial least squares regression. Our data show that thermal infrared spectra are highly, linearly related to soil organic carbon, sand and clay content. Soil organic carbon content was the most difficult to quantify in these highly weathered systems, where soil organic carbon was generally less than 1.2%. Estimates of sand and clay content were best using partial least squares regression at the Valley site, explaining 42-59% of the variability. In the Coastal Plain, sandy surfaces prone to crusting limited estimates of sand and clay content via partial least squares and regression with common band ratios. Estimates of iron oxide content were a function of mineralogy and best accomplished using specific band ratios, with regression explaining 36-65% of the variability at the Valley and Coastal Plain sites, respectively.

Firmness prediction in Prunus persica 'Calrico' peaches by visible/short-wave near infrared spectroscopy and acoustic measurements using optimised linear and non-linear chemometric models.

PubMed

Lafuente, Victoria; Herrera, Luis J; Pérez, María del Mar; Val, Jesús; Negueruela, Ignacio

2015-08-15

In this work, near infrared spectroscopy (NIR) and an acoustic measure (AWETA) (two non-destructive methods) were applied in Prunus persica fruit 'Calrico' (n = 260) to predict Magness-Taylor (MT) firmness. Separate and combined use of these measures was evaluated and compared using partial least squares (PLS) and least squares support vector machine (LS-SVM) regression methods. Also, a mutual-information-based variable selection method, seeking to find the most significant variables to produce optimal accuracy of the regression models, was applied to a joint set of variables (NIR wavelengths and AWETA measure). The newly proposed combined NIR-AWETA model gave good values of the determination coefficient (R(2)) for PLS and LS-SVM methods (0.77 and 0.78, respectively), improving the reliability of MT firmness prediction in comparison with separate NIR and AWETA predictions. The three variables selected by the variable selection method (AWETA measure plus NIR wavelengths 675 and 697 nm) achieved R(2) values 0.76 and 0.77, PLS and LS-SVM. These results indicated that the proposed mutual-information-based variable selection algorithm was a powerful tool for the selection of the most relevant variables. © 2014 Society of Chemical Industry.

Plant selection for ethnobotanical uses on the Amalfi Coast (Southern Italy).

PubMed

Savo, V; Joy, R; Caneva, G; McClatchey, W C

2015-07-15

Many ethnobotanical studies have investigated selection criteria for medicinal and non-medicinal plants. In this paper we test several statistical methods using different ethnobotanical datasets in order to 1) define to which extent the nature of the datasets can affect the interpretation of results; 2) determine if the selection for different plant uses is based on phylogeny, or other selection criteria. We considered three different ethnobotanical datasets: two datasets of medicinal plants and a dataset of non-medicinal plants (handicraft production, domestic and agro-pastoral practices) and two floras of the Amalfi Coast. We performed residual analysis from linear regression, the binomial test and the Bayesian approach for calculating under-used and over-used plant families within ethnobotanical datasets. Percentages of agreement were calculated to compare the results of the analyses. We also analyzed the relationship between plant selection and phylogeny, chorology, life form and habitat using the chi-square test. Pearson's residuals for each of the significant chi-square analyses were examined for investigating alternative hypotheses of plant selection criteria. The three statistical analysis methods differed within the same dataset, and between different datasets and floras, but with some similarities. In the two medicinal datasets, only Lamiaceae was identified in both floras as an over-used family by all three statistical methods. All statistical methods in one flora agreed that Malvaceae was over-used and Poaceae under-used, but this was not found to be consistent with results of the second flora in which one statistical result was non-significant. All other families had some discrepancy in significance across methods, or floras. Significant over- or under-use was observed in only a minority of cases. The chi-square analyses were significant for phylogeny, life form and habitat. Pearson's residuals indicated a non-random selection of woody species for non-medicinal uses and an under-use of plants of temperate forests for medicinal uses. Our study showed that selection criteria for plant uses (including medicinal) are not always based on phylogeny. The comparison of different statistical methods (regression, binomial and Bayesian) under different conditions led to the conclusion that the most conservative results are obtained using regression analysis.

Application of Partial Least Square (PLS) Regression to Determine Landscape-Scale Aquatic Resources Vulnerability in the Ozark Mountains

EPA Science Inventory

Partial least squares (PLS) analysis offers a number of advantages over the more traditionally used regression analyses applied in landscape ecology, particularly for determining the associations among multiple constituents of surface water and landscape configuration. Common dat...

Cost-sensitive AdaBoost algorithm for ordinal regression based on extreme learning machine.

PubMed

Riccardi, Annalisa; Fernández-Navarro, Francisco; Carloni, Sante

2014-10-01

In this paper, the well known stagewise additive modeling using a multiclass exponential (SAMME) boosting algorithm is extended to address problems where there exists a natural order in the targets using a cost-sensitive approach. The proposed ensemble model uses an extreme learning machine (ELM) model as a base classifier (with the Gaussian kernel and the additional regularization parameter). The closed form of the derived weighted least squares problem is provided, and it is employed to estimate analytically the parameters connecting the hidden layer to the output layer at each iteration of the boosting algorithm. Compared to the state-of-the-art boosting algorithms, in particular those using ELM as base classifier, the suggested technique does not require the generation of a new training dataset at each iteration. The adoption of the weighted least squares formulation of the problem has been presented as an unbiased and alternative approach to the already existing ELM boosting techniques. Moreover, the addition of a cost model for weighting the patterns, according to the order of the targets, enables the classifier to tackle ordinal regression problems further. The proposed method has been validated by an experimental study by comparing it with already existing ensemble methods and ELM techniques for ordinal regression, showing competitive results.

Identification of Drivers of Liking for Bar-Type Snacks Based on Individual Consumer Preference.

PubMed

Kim, Mina K; Greve, Patrick; Lee, Youngseung

2016-01-01

Understanding consumer hedonic responses on food products are of greatest interests in global food industry. A global partial least square regression (GPLSR) had been well accepted method for understanding consumer preferences. Recently, individual partial least square regression (IPLSR) was accepted as an alternative method of predicting consumer preferences on given food product, because it utilizes the individual differences on product acceptability. To improve the understanding of what constitutes bar-type snack preference, the relationship between sensory attributes and consumer overall liking for 12 bar-type snacks was determined. Sensory attributes that drive consumer product likings were analyzed using averaged-consumer data by GPLSR. To facilitate the interpretation of individual consumer liking, a dummy matrix for the significant weighted regression coefficients of each consumer derived from IPLSR was created. From the application of GPLSR and IPLSR, current study revealed that chocolate and cereal-flavored bars were preferred over fruit-flavored bars. Attributes connected to chocolate flavor positively influenced consumer overall likings on the global and individual consumer levels. Textural attributes affected liking only on the individual level. To fully capture the importance of sensory attributes on consumer preference, the use of GPLSR in conjunction with IPLSR is recommended. © 2015 Institute of Food Technologists®

Region of influence regression for estimating the 50-year flood at ungaged sites

USGS Publications Warehouse

Tasker, Gary D.; Hodge, S.A.; Barks, C.S.

1996-01-01

Five methods of developing regional regression models to estimate flood characteristics at ungaged sites in Arkansas are examined. The methods differ in the manner in which the State is divided into subrogions. Each successive method (A to E) is computationally more complex than the previous method. Method A makes no subdivision. Methods B and C define two and four geographic subrogions, respectively. Method D uses cluster/discriminant analysis to define subrogions on the basis of similarities in watershed characteristics. Method E, the new region of influence method, defines a unique subregion for each ungaged site. Split-sample results indicate that, in terms of root-mean-square error, method E (38 percent error) is best. Methods C and D (42 and 41 percent error) were in a virtual tie for second, and methods B (44 percent error) and A (49 percent error) were fourth and fifth best.

Estimation of Magnitude and Frequency of Floods for Streams on the Island of Oahu, Hawaii

USGS Publications Warehouse

Wong, Michael F.

1994-01-01

This report describes techniques for estimating the magnitude and frequency of floods for the island of Oahu. The log-Pearson Type III distribution and methodology recommended by the Interagency Committee on Water Data was used to determine the magnitude and frequency of floods at 79 gaging stations that had 11 to 72 years of record. Multiple regression analysis was used to construct regression equations to transfer the magnitude and frequency information from gaged sites to ungaged sites. Oahu was divided into three hydrologic regions to define relations between peak discharge and drainage-basin and climatic characteristics. Regression equations are provided to estimate the 2-, 5-, 10-, 25-, 50-, and 100-year peak discharges at ungaged sites. Significant basin and climatic characteristics included in the regression equations are drainage area, median annual rainfall, and the 2-year, 24-hour rainfall intensity. Drainage areas for sites used in this study ranged from 0.03 to 45.7 square miles. Standard error of prediction for the regression equations ranged from 34 to 62 percent. Peak-discharge data collected through water year 1988, geographic information system (GIS) technology, and generalized least-squares regression were used in the analyses. The use of GIS seems to be a more flexible and consistent means of defining and calculating basin and climatic characteristics than using manual methods. Standard errors of estimate for the regression equations in this report are an average of 8 percent less than those published in previous studies.

Comparative study of some robust statistical methods: weighted, parametric, and nonparametric linear regression of HPLC convoluted peak responses using internal standard method in drug bioavailability studies.

PubMed

Korany, Mohamed A; Maher, Hadir M; Galal, Shereen M; Ragab, Marwa A A

2013-05-01

This manuscript discusses the application and the comparison between three statistical regression methods for handling data: parametric, nonparametric, and weighted regression (WR). These data were obtained from different chemometric methods applied to the high-performance liquid chromatography response data using the internal standard method. This was performed on a model drug Acyclovir which was analyzed in human plasma with the use of ganciclovir as internal standard. In vivo study was also performed. Derivative treatment of chromatographic response ratio data was followed by convolution of the resulting derivative curves using 8-points sin x i polynomials (discrete Fourier functions). This work studies and also compares the application of WR method and Theil's method, a nonparametric regression (NPR) method with the least squares parametric regression (LSPR) method, which is considered the de facto standard method used for regression. When the assumption of homoscedasticity is not met for analytical data, a simple and effective way to counteract the great influence of the high concentrations on the fitted regression line is to use WR method. WR was found to be superior to the method of LSPR as the former assumes that the y-direction error in the calibration curve will increase as x increases. Theil's NPR method was also found to be superior to the method of LSPR as the former assumes that errors could occur in both x- and y-directions and that might not be normally distributed. Most of the results showed a significant improvement in the precision and accuracy on applying WR and NPR methods relative to LSPR.

New methods of testing nonlinear hypothesis using iterative NLLS estimator

NASA Astrophysics Data System (ADS)

Mahaboob, B.; Venkateswarlu, B.; Mokeshrayalu, G.; Balasiddamuni, P.

2017-11-01

This research paper discusses the method of testing nonlinear hypothesis using iterative Nonlinear Least Squares (NLLS) estimator. Takeshi Amemiya [1] explained this method. However in the present research paper, a modified Wald test statistic due to Engle, Robert [6] is proposed to test the nonlinear hypothesis using iterative NLLS estimator. An alternative method for testing nonlinear hypothesis using iterative NLLS estimator based on nonlinear hypothesis using iterative NLLS estimator based on nonlinear studentized residuals has been proposed. In this research article an innovative method of testing nonlinear hypothesis using iterative restricted NLLS estimator is derived. Pesaran and Deaton [10] explained the methods of testing nonlinear hypothesis. This paper uses asymptotic properties of nonlinear least squares estimator proposed by Jenrich [8]. The main purpose of this paper is to provide very innovative methods of testing nonlinear hypothesis using iterative NLLS estimator, iterative NLLS estimator based on nonlinear studentized residuals and iterative restricted NLLS estimator. Eakambaram et al. [12] discussed least absolute deviation estimations versus nonlinear regression model with heteroscedastic errors and also they studied the problem of heteroscedasticity with reference to nonlinear regression models with suitable illustration. William Grene [13] examined the interaction effect in nonlinear models disused by Ai and Norton [14] and suggested ways to examine the effects that do not involve statistical testing. Peter [15] provided guidelines for identifying composite hypothesis and addressing the probability of false rejection for multiple hypotheses.

Application of Partial Least Squares (PLS) Regression to Determine Landscape-Scale Aquatic Resource Vulnerability in the Ozark Mountains

EPA Science Inventory

Partial least squares (PLS) analysis offers a number of advantages over the more traditionally used regression analyses applied in landscape ecology to study the associations among constituents of surface water and landscapes. Common data problems in ecological studies include: s...

Modeling the human development index and the percentage of poor people using quantile smoothing splines

NASA Astrophysics Data System (ADS)

Mulyani, Sri; Andriyana, Yudhie; Sudartianto

2017-03-01

Mean regression is a statistical method to explain the relationship between the response variable and the predictor variable based on the central tendency of the data (mean) of the response variable. The parameter estimation in mean regression (with Ordinary Least Square or OLS) generates a problem if we apply it to the data with a symmetric, fat-tailed, or containing outlier. Hence, an alternative method is necessary to be used to that kind of data, for example quantile regression method. The quantile regression is a robust technique to the outlier. This model can explain the relationship between the response variable and the predictor variable, not only on the central tendency of the data (median) but also on various quantile, in order to obtain complete information about that relationship. In this study, a quantile regression is developed with a nonparametric approach such as smoothing spline. Nonparametric approach is used if the prespecification model is difficult to determine, the relation between two variables follow the unknown function. We will apply that proposed method to poverty data. Here, we want to estimate the Percentage of Poor People as the response variable involving the Human Development Index (HDI) as the predictor variable.

Determination of thiamine HCl and pyridoxine HCl in pharmaceutical preparations using UV-visible spectrophotometry and genetic algorithm based multivariate calibration methods.

PubMed

Ozdemir, Durmus; Dinc, Erdal

2004-07-01

Simultaneous determination of binary mixtures pyridoxine hydrochloride and thiamine hydrochloride in a vitamin combination using UV-visible spectrophotometry and classical least squares (CLS) and three newly developed genetic algorithm (GA) based multivariate calibration methods was demonstrated. The three genetic multivariate calibration methods are Genetic Classical Least Squares (GCLS), Genetic Inverse Least Squares (GILS) and Genetic Regression (GR). The sample data set contains the UV-visible spectra of 30 synthetic mixtures (8 to 40 microg/ml) of these vitamins and 10 tablets containing 250 mg from each vitamin. The spectra cover the range from 200 to 330 nm in 0.1 nm intervals. Several calibration models were built with the four methods for the two components. Overall, the standard error of calibration (SEC) and the standard error of prediction (SEP) for the synthetic data were in the range of <0.01 and 0.43 microg/ml for all the four methods. The SEP values for the tablets were in the range of 2.91 and 11.51 mg/tablets. A comparison of genetic algorithm selected wavelengths for each component using GR method was also included.

Synthesis of linear regression coefficients by recovering the within-study covariance matrix from summary statistics.

PubMed

Yoneoka, Daisuke; Henmi, Masayuki

2017-06-01

Recently, the number of regression models has dramatically increased in several academic fields. However, within the context of meta-analysis, synthesis methods for such models have not been developed in a commensurate trend. One of the difficulties hindering the development is the disparity in sets of covariates among literature models. If the sets of covariates differ across models, interpretation of coefficients will differ, thereby making it difficult to synthesize them. Moreover, previous synthesis methods for regression models, such as multivariate meta-analysis, often have problems because covariance matrix of coefficients (i.e. within-study correlations) or individual patient data are not necessarily available. This study, therefore, proposes a brief explanation regarding a method to synthesize linear regression models under different covariate sets by using a generalized least squares method involving bias correction terms. Especially, we also propose an approach to recover (at most) threecorrelations of covariates, which is required for the calculation of the bias term without individual patient data. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Comparison of partial least squares and random forests for evaluating relationship between phenolics and bioactivities of Neptunia oleracea.

PubMed

Lee, Soo Yee; Mediani, Ahmed; Maulidiani, Maulidiani; Khatib, Alfi; Ismail, Intan Safinar; Zawawi, Norhasnida; Abas, Faridah

2018-01-01

Neptunia oleracea is a plant consumed as a vegetable and which has been used as a folk remedy for several diseases. Herein, two regression models (partial least squares, PLS; and random forest, RF) in a metabolomics approach were compared and applied to the evaluation of the relationship between phenolics and bioactivities of N. oleracea. In addition, the effects of different extraction conditions on the phenolic constituents were assessed by pattern recognition analysis. Comparison of the PLS and RF showed that RF exhibited poorer generalization and hence poorer predictive performance. Both the regression coefficient of PLS and the variable importance of RF revealed that quercetin and kaempferol derivatives, caffeic acid and vitexin-2-O-rhamnoside were significant towards the tested bioactivities. Furthermore, principal component analysis (PCA) and partial least squares-discriminant analysis (PLS-DA) results showed that sonication and absolute ethanol are the preferable extraction method and ethanol ratio, respectively, to produce N. oleracea extracts with high phenolic levels and therefore high DPPH scavenging and α-glucosidase inhibitory activities. Both PLS and RF are useful regression models in metabolomics studies. This work provides insight into the performance of different multivariate data analysis tools and the effects of different extraction conditions on the extraction of desired phenolics from plants. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Modeling of feed-forward control using the partial least squares regression method in the tablet compression process.

PubMed

Hattori, Yusuke; Otsuka, Makoto

2017-05-30

In the pharmaceutical industry, the implementation of continuous manufacturing has been widely promoted in lieu of the traditional batch manufacturing approach. More specially, in recent years, the innovative concept of feed-forward control has been introduced in relation to process analytical technology. In the present study, we successfully developed a feed-forward control model for the tablet compression process by integrating data obtained from near-infrared (NIR) spectra and the physical properties of granules. In the pharmaceutical industry, batch manufacturing routinely allows for the preparation of granules with the desired properties through the manual control of process parameters. On the other hand, continuous manufacturing demands the automatic determination of these process parameters. Here, we proposed the development of a control model using the partial least squares regression (PLSR) method. The most significant feature of this method is the use of dataset integrating both the NIR spectra and the physical properties of the granules. Using our model, we determined that the properties of products, such as tablet weight and thickness, need to be included as independent variables in the PLSR analysis in order to predict unknown process parameters. Copyright © 2017 Elsevier B.V. All rights reserved.

Nondestructive evaluation of soluble solid content in strawberry by near infrared spectroscopy

NASA Astrophysics Data System (ADS)

Guo, Zhiming; Huang, Wenqian; Chen, Liping; Wang, Xiu; Peng, Yankun

This paper indicates the feasibility to use near infrared (NIR) spectroscopy combined with synergy interval partial least squares (siPLS) algorithms as a rapid nondestructive method to estimate the soluble solid content (SSC) in strawberry. Spectral preprocessing methods were optimized selected by cross-validation in the model calibration. Partial least squares (PLS) algorithm was conducted on the calibration of regression model. The performance of the final model was back-evaluated according to root mean square error of calibration (RMSEC) and correlation coefficient (R2 c) in calibration set, and tested by mean square error of prediction (RMSEP) and correlation coefficient (R2 p) in prediction set. The optimal siPLS model was obtained with after first derivation spectra preprocessing. The measurement results of best model were achieved as follow: RMSEC = 0.2259, R2 c = 0.9590 in the calibration set; and RMSEP = 0.2892, R2 p = 0.9390 in the prediction set. This work demonstrated that NIR spectroscopy and siPLS with efficient spectral preprocessing is a useful tool for nondestructively evaluation SSC in strawberry.

Methods for estimating the magnitude and frequency of peak streamflows for unregulated streams in Oklahoma

USGS Publications Warehouse

Lewis, Jason M.

2010-01-01

Peak-streamflow regression equations were determined for estimating flows with exceedance probabilities from 50 to 0.2 percent for the state of Oklahoma. These regression equations incorporate basin characteristics to estimate peak-streamflow magnitude and frequency throughout the state by use of a generalized least squares regression analysis. The most statistically significant independent variables required to estimate peak-streamflow magnitude and frequency for unregulated streams in Oklahoma are contributing drainage area, mean-annual precipitation, and main-channel slope. The regression equations are applicable for watershed basins with drainage areas less than 2,510 square miles that are not affected by regulation. The resulting regression equations had a standard model error ranging from 31 to 46 percent. Annual-maximum peak flows observed at 231 streamflow-gaging stations through water year 2008 were used for the regression analysis. Gage peak-streamflow estimates were used from previous work unless 2008 gaging-station data were available, in which new peak-streamflow estimates were calculated. The U.S. Geological Survey StreamStats web application was used to obtain the independent variables required for the peak-streamflow regression equations. Limitations on the use of the regression equations and the reliability of regression estimates for natural unregulated streams are described. Log-Pearson Type III analysis information, basin and climate characteristics, and the peak-streamflow frequency estimates for the 231 gaging stations in and near Oklahoma are listed. Methodologies are presented to estimate peak streamflows at ungaged sites by using estimates from gaging stations on unregulated streams. For ungaged sites on urban streams and streams regulated by small floodwater retarding structures, an adjustment of the statewide regression equations for natural unregulated streams can be used to estimate peak-streamflow magnitude and frequency.

The long-solved problem of the best-fit straight line: application to isotopic mixing lines

NASA Astrophysics Data System (ADS)

Wehr, Richard; Saleska, Scott R.

2017-01-01

It has been almost 50 years since York published an exact and general solution for the best-fit straight line to independent points with normally distributed errors in both x and y. York's solution is highly cited in the geophysical literature but almost unknown outside of it, so that there has been no ebb in the tide of books and papers wrestling with the problem. Much of the post-1969 literature on straight-line fitting has sown confusion not merely by its content but by its very existence. The optimal least-squares fit is already known; the problem is already solved. Here we introduce the non-specialist reader to York's solution and demonstrate its application in the interesting case of the isotopic mixing line, an analytical tool widely used to determine the isotopic signature of trace gas sources for the study of biogeochemical cycles. The most commonly known linear regression methods - ordinary least-squares regression (OLS), geometric mean regression (GMR), and orthogonal distance regression (ODR) - have each been recommended as the best method for fitting isotopic mixing lines. In fact, OLS, GMR, and ODR are all special cases of York's solution that are valid only under particular measurement conditions, and those conditions do not hold in general for isotopic mixing lines. Using Monte Carlo simulations, we quantify the biases in OLS, GMR, and ODR under various conditions and show that York's general - and convenient - solution is always the least biased.

Superquantile Regression: Theory, Algorithms, and Applications

DTIC Science & Technology

2014-12-01

Example C: Stack loss data scatterplot matrix. 91 Regression α c0 caf cwt cac R̄ 2 α R̄ 2 α,Adj Least Squares NA -39.9197 0.7156 1.2953 -0.1521 0.9136...This is due to a small 92 Model Regression α c0 cwt cwt2 R̄ 2 α R̄ 2 α,Adj f2 Least Squares NA -41.9109 2.8174 — 0.7665 0.7542 Quantile 0.25 -32.0000

Identifying risk sources of air contamination by polycyclic aromatic hydrocarbons.

PubMed

Huzlik, Jiri; Bozek, Frantisek; Pawelczyk, Adam; Licbinsky, Roman; Naplavova, Magdalena; Pondelicek, Michael

2017-09-01

This article is directed to determining concentrations of polycyclic aromatic hydrocarbons (PAHs), which are sorbed to solid particles in the air. Pollution sources were identified on the basis of the ratio of benzo[ghi]perylene (BghiPe) to benzo[a]pyrene (BaP). Because various important information is lost by determining the simple ratio of concentrations, least squares linear regression (classic ordinary least squares regression), reduced major axis, orthogonal regression, and Kendall-Theil robust diagnostics were utilized for identification. Statistical evaluation using all aforementioned methods demonstrated different ratios of the monitored PAHs in the intervals examined during warmer and colder periods. Analogous outputs were provided by comparing gradients of the emission factors acquired from the measured concentrations of BghiPe and BaP in motor vehicle exhaust gases. Based on these outputs, it was possible plausibly to state that the influence of burning organic fuels in heating stoves is prevalent in colder periods whereas in warmer periods transport was the exclusive source because other sources of PAH emissions were not found in the examined locations. Copyright © 2017 Elsevier Ltd. All rights reserved.

Least square regularized regression in sum space.

PubMed

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.

Neither fixed nor random: weighted least squares meta-analysis.

PubMed

Stanley, T D; Doucouliagos, Hristos

2015-06-15

This study challenges two core conventional meta-analysis methods: fixed effect and random effects. We show how and explain why an unrestricted weighted least squares estimator is superior to conventional random-effects meta-analysis when there is publication (or small-sample) bias and better than a fixed-effect weighted average if there is heterogeneity. Statistical theory and simulations of effect sizes, log odds ratios and regression coefficients demonstrate that this unrestricted weighted least squares estimator provides satisfactory estimates and confidence intervals that are comparable to random effects when there is no publication (or small-sample) bias and identical to fixed-effect meta-analysis when there is no heterogeneity. When there is publication selection bias, the unrestricted weighted least squares approach dominates random effects; when there is excess heterogeneity, it is clearly superior to fixed-effect meta-analysis. In practical applications, an unrestricted weighted least squares weighted average will often provide superior estimates to both conventional fixed and random effects. Copyright © 2015 John Wiley & Sons, Ltd.

Introducing Chemometrics to the Analytical Curriculum: Combining Theory and Lab Experience

ERIC Educational Resources Information Center

Gilbert, Michael K.; Luttrell, Robert D.; Stout, David; Vogt, Frank

2008-01-01

Beer's law is an ideal technique that works only in certain situations. A method for dealing with more complex conditions needs to be integrated into the analytical chemistry curriculum. For that reason, the capabilities and limitations of two common chemometric algorithms, classical least squares (CLS) and principal component regression (PCR),…

The Relationship between Food Insecurity and Obesity in Rural Childbearing Women

ERIC Educational Resources Information Center

Olson, Christine M.; Strawderman, Myla S.

2008-01-01

Context: While food insecurity and obesity have been shown to be positively associated in women, little is known about the direction of the causal relationship between these 2 constructs. Purpose: To clarify the direction of the causal relationship between food insecurity and obesity. Methods: Chi-square and logistic regression analysis of data…

Head Start Impact on Social-Emotional Outcomes for Children with Disabilities

ERIC Educational Resources Information Center

Lee, Kyunghee; Calkins, Andrea; Shin, Tae Seob

2016-01-01

Objective: Using the Head Start Impact Study data, this study examines Head Start's impacts on social-emotional outcomes for children with disabilities. Method: Among 4,442 children, 570 children were reported to have disabilities. Ordinary least squares regression was used to determine whether the number of disabilities, having an individualized…

A rapid method for detection of fumonisins B1 and B2 in corn meal using Fourier transform near infrared (FT-NIR) spectroscopy implemented with integrating sphere.

PubMed

Gaspardo, B; Del Zotto, S; Torelli, E; Cividino, S R; Firrao, G; Della Riccia, G; Stefanon, B

2012-12-01

Fourier transform near infrared (FT-NIR) spectroscopy is an analytical procedure generally used to detect organic compounds in food. In this work the ability to predict fumonisin B(1)+B(2) contents in corn meal using an FT-NIR spectrophotometer, equipped with an integration sphere, was assessed. A total of 143 corn meal samples were collected in Friuli Venezia Giulia Region (Italy) and used to define a 15 principal components regression model, applying partial least square regression algorithm with full cross validation as internal validation. External validation was performed to 25 unknown samples. Coefficients of correlation, root mean square error and standard error of calibration were 0.964, 0.630 and 0.632, respectively and the external validation confirmed a fair potential of the model in predicting FB(1)+FB(2) concentration. Results suggest that FT-NIR analysis is a suitable method to detect FB(1)+FB(2) in corn meal and to discriminate safe meals from those contaminated. Copyright © 2012 Elsevier Ltd. All rights reserved.

Domain-Invariant Partial-Least-Squares Regression.

PubMed

Nikzad-Langerodi, Ramin; Zellinger, Werner; Lughofer, Edwin; Saminger-Platz, Susanne

2018-05-11

Multivariate calibration models often fail to extrapolate beyond the calibration samples because of changes associated with the instrumental response, environmental condition, or sample matrix. Most of the current methods used to adapt a source calibration model to a target domain exclusively apply to calibration transfer between similar analytical devices, while generic methods for calibration-model adaptation are largely missing. To fill this gap, we here introduce domain-invariant partial-least-squares (di-PLS) regression, which extends ordinary PLS by a domain regularizer in order to align the source and target distributions in the latent-variable space. We show that a domain-invariant weight vector can be derived in closed form, which allows the integration of (partially) labeled data from the source and target domains as well as entirely unlabeled data from the latter. We test our approach on a simulated data set where the aim is to desensitize a source calibration model to an unknown interfering agent in the target domain (i.e., unsupervised model adaptation). In addition, we demonstrate unsupervised, semisupervised, and supervised model adaptation by di-PLS on two real-world near-infrared (NIR) spectroscopic data sets.

Robust scoring functions for protein-ligand interactions with quantum chemical charge models.

PubMed

Wang, Jui-Chih; Lin, Jung-Hsin; Chen, Chung-Ming; Perryman, Alex L; Olson, Arthur J

2011-10-24

Ordinary least-squares (OLS) regression has been used widely for constructing the scoring functions for protein-ligand interactions. However, OLS is very sensitive to the existence of outliers, and models constructed using it are easily affected by the outliers or even the choice of the data set. On the other hand, determination of atomic charges is regarded as of central importance, because the electrostatic interaction is known to be a key contributing factor for biomolecular association. In the development of the AutoDock4 scoring function, only OLS was conducted, and the simple Gasteiger method was adopted. It is therefore of considerable interest to see whether more rigorous charge models could improve the statistical performance of the AutoDock4 scoring function. In this study, we have employed two well-established quantum chemical approaches, namely the restrained electrostatic potential (RESP) and the Austin-model 1-bond charge correction (AM1-BCC) methods, to obtain atomic partial charges, and we have compared how different charge models affect the performance of AutoDock4 scoring functions. In combination with robust regression analysis and outlier exclusion, our new protein-ligand free energy regression model with AM1-BCC charges for ligands and Amber99SB charges for proteins achieve lowest root-mean-squared error of 1.637 kcal/mol for the training set of 147 complexes and 2.176 kcal/mol for the external test set of 1427 complexes. The assessment for binding pose prediction with the 100 external decoy sets indicates very high success rate of 87% with the criteria of predicted root-mean-squared deviation of less than 2 Å. The success rates and statistical performance of our robust scoring functions are only weakly class-dependent (hydrophobic, hydrophilic, or mixed).

Very-short-term wind power prediction by a hybrid model with single- and multi-step approaches

NASA Astrophysics Data System (ADS)

Mohammed, E.; Wang, S.; Yu, J.

2017-05-01

Very-short-term wind power prediction (VSTWPP) has played an essential role for the operation of electric power systems. This paper aims at improving and applying a hybrid method of VSTWPP based on historical data. The hybrid method is combined by multiple linear regressions and least square (MLR&LS), which is intended for reducing prediction errors. The predicted values are obtained through two sub-processes:1) transform the time-series data of actual wind power into the power ratio, and then predict the power ratio;2) use the predicted power ratio to predict the wind power. Besides, the proposed method can include two prediction approaches: single-step prediction (SSP) and multi-step prediction (MSP). WPP is tested comparatively by auto-regressive moving average (ARMA) model from the predicted values and errors. The validity of the proposed hybrid method is confirmed in terms of error analysis by using probability density function (PDF), mean absolute percent error (MAPE) and means square error (MSE). Meanwhile, comparison of the correlation coefficients between the actual values and the predicted values for different prediction times and window has confirmed that MSP approach by using the hybrid model is the most accurate while comparing to SSP approach and ARMA. The MLR&LS is accurate and promising for solving problems in WPP.

A study of machine learning regression methods for major elemental analysis of rocks using laser-induced breakdown spectroscopy

NASA Astrophysics Data System (ADS)

Boucher, Thomas F.; Ozanne, Marie V.; Carmosino, Marco L.; Dyar, M. Darby; Mahadevan, Sridhar; Breves, Elly A.; Lepore, Kate H.; Clegg, Samuel M.

2015-05-01

The ChemCam instrument on the Mars Curiosity rover is generating thousands of LIBS spectra and bringing interest in this technique to public attention. The key to interpreting Mars or any other types of LIBS data are calibrations that relate laboratory standards to unknowns examined in other settings and enable predictions of chemical composition. Here, LIBS spectral data are analyzed using linear regression methods including partial least squares (PLS-1 and PLS-2), principal component regression (PCR), least absolute shrinkage and selection operator (lasso), elastic net, and linear support vector regression (SVR-Lin). These were compared against results from nonlinear regression methods including kernel principal component regression (K-PCR), polynomial kernel support vector regression (SVR-Py) and k-nearest neighbor (kNN) regression to discern the most effective models for interpreting chemical abundances from LIBS spectra of geological samples. The results were evaluated for 100 samples analyzed with 50 laser pulses at each of five locations averaged together. Wilcoxon signed-rank tests were employed to evaluate the statistical significance of differences among the nine models using their predicted residual sum of squares (PRESS) to make comparisons. For MgO, SiO2, Fe2O3, CaO, and MnO, the sparse models outperform all the others except for linear SVR, while for Na2O, K2O, TiO2, and P2O5, the sparse methods produce inferior results, likely because their emission lines in this energy range have lower transition probabilities. The strong performance of the sparse methods in this study suggests that use of dimensionality-reduction techniques as a preprocessing step may improve the performance of the linear models. Nonlinear methods tend to overfit the data and predict less accurately, while the linear methods proved to be more generalizable with better predictive performance. These results are attributed to the high dimensionality of the data (6144 channels) relative to the small number of samples studied. The best-performing models were SVR-Lin for SiO2, MgO, Fe2O3, and Na2O, lasso for Al2O3, elastic net for MnO, and PLS-1 for CaO, TiO2, and K2O. Although these differences in model performance between methods were identified, most of the models produce comparable results when p ≤ 0.05 and all techniques except kNN produced statistically-indistinguishable results. It is likely that a combination of models could be used together to yield a lower total error of prediction, depending on the requirements of the user.

Confidence Intervals for Squared Semipartial Correlation Coefficients: The Effect of Nonnormality

ERIC Educational Resources Information Center

Algina, James; Keselman, H. J.; Penfield, Randall D.

2010-01-01

The increase in the squared multiple correlation coefficient ([delta]R[superscript 2]) associated with a variable in a regression equation is a commonly used measure of importance in regression analysis. Algina, Keselman, and Penfield found that intervals based on asymptotic principles were typically very inaccurate, even though the sample size…

Multilevel Modeling and Ordinary Least Squares Regression: How Comparable Are They?

ERIC Educational Resources Information Center

Huang, Francis L.

2018-01-01

Studies analyzing clustered data sets using both multilevel models (MLMs) and ordinary least squares (OLS) regression have generally concluded that resulting point estimates, but not the standard errors, are comparable with each other. However, the accuracy of the estimates of OLS models is important to consider, as several alternative techniques…

A Comparison of Mean Phase Difference and Generalized Least Squares for Analyzing Single-Case Data

ERIC Educational Resources Information Center

Manolov, Rumen; Solanas, Antonio

2013-01-01

The present study focuses on single-case data analysis specifically on two procedures for quantifying differences between baseline and treatment measurements. The first technique tested is based on generalized least square regression analysis and is compared to a proposed non-regression technique, which allows obtaining similar information. The…

A different approach to estimate nonlinear regression model using numerical methods

NASA Astrophysics Data System (ADS)

Mahaboob, B.; Venkateswarlu, B.; Mokeshrayalu, G.; Balasiddamuni, P.

2017-11-01

This research paper concerns with the computational methods namely the Gauss-Newton method, Gradient algorithm methods (Newton-Raphson method, Steepest Descent or Steepest Ascent algorithm method, the Method of Scoring, the Method of Quadratic Hill-Climbing) based on numerical analysis to estimate parameters of nonlinear regression model in a very different way. Principles of matrix calculus have been used to discuss the Gradient-Algorithm methods. Yonathan Bard [1] discussed a comparison of gradient methods for the solution of nonlinear parameter estimation problems. However this article discusses an analytical approach to the gradient algorithm methods in a different way. This paper describes a new iterative technique namely Gauss-Newton method which differs from the iterative technique proposed by Gorden K. Smyth [2]. Hans Georg Bock et.al [10] proposed numerical methods for parameter estimation in DAE’s (Differential algebraic equation). Isabel Reis Dos Santos et al [11], Introduced weighted least squares procedure for estimating the unknown parameters of a nonlinear regression metamodel. For large-scale non smooth convex minimization the Hager and Zhang (HZ) conjugate gradient Method and the modified HZ (MHZ) method were presented by Gonglin Yuan et al [12].

New model for prediction binary mixture of antihistamine decongestant using artificial neural networks and least squares support vector machine by spectrophotometry method

NASA Astrophysics Data System (ADS)

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.

Development and validation of multivariate calibration methods for simultaneous estimation of Paracetamol, Enalapril maleate and hydrochlorothiazide in pharmaceutical dosage form

NASA Astrophysics Data System (ADS)

Singh, Veena D.; Daharwal, Sanjay J.

2017-01-01

Three multivariate calibration spectrophotometric methods were developed for simultaneous estimation of Paracetamol (PARA), Enalapril maleate (ENM) and Hydrochlorothiazide (HCTZ) in tablet dosage form; namely multi-linear regression calibration (MLRC), trilinear regression calibration method (TLRC) and classical least square (CLS) method. The selectivity of the proposed methods were studied by analyzing the laboratory prepared ternary mixture and successfully applied in their combined dosage form. The proposed methods were validated as per ICH guidelines and good accuracy; precision and specificity were confirmed within the concentration range of 5-35 μg mL- 1, 5-40 μg mL- 1 and 5-40 μg mL- 1of PARA, HCTZ and ENM, respectively. The results were statistically compared with reported HPLC method. Thus, the proposed methods can be effectively useful for the routine quality control analysis of these drugs in commercial tablet dosage form.

Determining a Prony Series for a Viscoelastic Material From Time Varying Strain Data

NASA Technical Reports Server (NTRS)

Tzikang, Chen

2000-01-01

In this study a method of determining the coefficients in a Prony series representation of a viscoelastic modulus from rate dependent data is presented. Load versus time test data for a sequence of different rate loading segments is least-squares fitted to a Prony series hereditary integral model of the material tested. A nonlinear least squares regression algorithm is employed. The measured data includes ramp loading, relaxation, and unloading stress-strain data. The resulting Prony series which captures strain rate loading and unloading effects, produces an excellent fit to the complex loading sequence.

Identification of pilot dynamics from in-flight tracking data

NASA Technical Reports Server (NTRS)

Hess, R. A.; Mnich, M. A.

1985-01-01

Data from a representative flight task involving an F-14 'pursuer' aircraft tracking a T-38 'target' aircraft in a 3G wind-up turn and in level flight are processed using a least squares identification technique in an attempt to identify pilot/vehicle dynamics. Comparative identification results are provided by a Fourier coefficient method which requires a carefully designed and implemented input consisting of a sum of sinusoids. The least-squares results compare favorably with those obtained by the Fourier technique. An example of crossover frequency regression is discussed in the light of the conditions of one of the flight configurations.

The application of artificial neural networks and support vector regression for simultaneous spectrophotometric determination of commercial eye drop contents

NASA Astrophysics Data System (ADS)

Valizadeh, Maryam; Sohrabi, Mahmoud Reza

2018-03-01

In the present study, artificial neural networks (ANNs) and support vector regression (SVR) as intelligent methods coupled with UV spectroscopy for simultaneous quantitative determination of Dorzolamide (DOR) and Timolol (TIM) in eye drop. Several synthetic mixtures were analyzed for validating the proposed methods. At first, neural network time series, which one type of network from the artificial neural network was employed and its efficiency was evaluated. Afterwards, the radial basis network was applied as another neural network. Results showed that the performance of this method is suitable for predicting. Finally, support vector regression was proposed to construct the Zilomole prediction model. Also, root mean square error (RMSE) and mean recovery (%) were calculated for SVR method. 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. Also, the effect of interferences was investigated in spike solutions.

Improvement of near infrared spectroscopic (NIRS) analysis of caffeine in roasted Arabica coffee by variable selection method of stability competitive adaptive reweighted sampling (SCARS).

PubMed

Zhang, Xuan; Li, Wei; Yin, Bin; Chen, Weizhong; Kelly, Declan P; Wang, Xiaoxin; Zheng, Kaiyi; Du, Yiping

2013-10-01

Coffee is the most heavily consumed beverage in the world after water, for which quality is a key consideration in commercial trade. Therefore, caffeine content which has a significant effect on the final quality of the coffee products requires to be determined fast and reliably by new analytical techniques. The main purpose of this work was to establish a powerful and practical analytical method based on near infrared spectroscopy (NIRS) and chemometrics for quantitative determination of caffeine content in roasted Arabica coffees. Ground coffee samples within a wide range of roasted levels were analyzed by NIR, meanwhile, in which the caffeine contents were quantitative determined by the most commonly used HPLC-UV method as the reference values. Then calibration models based on chemometric analyses of the NIR spectral data and reference concentrations of coffee samples were developed. Partial least squares (PLS) regression was used to construct the models. Furthermore, diverse spectra pretreatment and variable selection techniques were applied in order to obtain robust and reliable reduced-spectrum regression models. Comparing the respective quality of the different models constructed, the application of second derivative pretreatment and stability competitive adaptive reweighted sampling (SCARS) variable selection provided a notably improved regression model, with root mean square error of cross validation (RMSECV) of 0.375 mg/g and correlation coefficient (R) of 0.918 at PLS factor of 7. An independent test set was used to assess the model, with the root mean square error of prediction (RMSEP) of 0.378 mg/g, mean relative error of 1.976% and mean relative standard deviation (RSD) of 1.707%. Thus, the results provided by the high-quality calibration model revealed the feasibility of NIR spectroscopy for at-line application to predict the caffeine content of unknown roasted coffee samples, thanks to the short analysis time of a few seconds and non-destructive advantages of NIRS. Copyright © 2013 Elsevier B.V. All rights reserved.

Improvement of near infrared spectroscopic (NIRS) analysis of caffeine in roasted Arabica coffee by variable selection method of stability competitive adaptive reweighted sampling (SCARS)

NASA Astrophysics Data System (ADS)

Zhang, Xuan; Li, Wei; Yin, Bin; Chen, Weizhong; Kelly, Declan P.; Wang, Xiaoxin; Zheng, Kaiyi; Du, Yiping

2013-10-01

Coffee is the most heavily consumed beverage in the world after water, for which quality is a key consideration in commercial trade. Therefore, caffeine content which has a significant effect on the final quality of the coffee products requires to be determined fast and reliably by new analytical techniques. The main purpose of this work was to establish a powerful and practical analytical method based on near infrared spectroscopy (NIRS) and chemometrics for quantitative determination of caffeine content in roasted Arabica coffees. Ground coffee samples within a wide range of roasted levels were analyzed by NIR, meanwhile, in which the caffeine contents were quantitative determined by the most commonly used HPLC-UV method as the reference values. Then calibration models based on chemometric analyses of the NIR spectral data and reference concentrations of coffee samples were developed. Partial least squares (PLS) regression was used to construct the models. Furthermore, diverse spectra pretreatment and variable selection techniques were applied in order to obtain robust and reliable reduced-spectrum regression models. Comparing the respective quality of the different models constructed, the application of second derivative pretreatment and stability competitive adaptive reweighted sampling (SCARS) variable selection provided a notably improved regression model, with root mean square error of cross validation (RMSECV) of 0.375 mg/g and correlation coefficient (R) of 0.918 at PLS factor of 7. An independent test set was used to assess the model, with the root mean square error of prediction (RMSEP) of 0.378 mg/g, mean relative error of 1.976% and mean relative standard deviation (RSD) of 1.707%. Thus, the results provided by the high-quality calibration model revealed the feasibility of NIR spectroscopy for at-line application to predict the caffeine content of unknown roasted coffee samples, thanks to the short analysis time of a few seconds and non-destructive advantages of NIRS.

Three-way analysis of the UPLC-PDA dataset for the multicomponent quantitation of hydrochlorothiazide and olmesartan medoxomil in tablets by parallel factor analysis and three-way partial least squares.

PubMed

Dinç, Erdal; Ertekin, Zehra Ceren

2016-01-01

An application of parallel factor analysis (PARAFAC) and three-way partial least squares (3W-PLS1) regression models to ultra-performance liquid chromatography-photodiode array detection (UPLC-PDA) data with co-eluted peaks in the same wavelength and time regions was described for the multicomponent quantitation of hydrochlorothiazide (HCT) and olmesartan medoxomil (OLM) in tablets. Three-way dataset of HCT and OLM in their binary mixtures containing telmisartan (IS) as an internal standard was recorded with a UPLC-PDA instrument. Firstly, the PARAFAC algorithm was applied for the decomposition of three-way UPLC-PDA data into the chromatographic, spectral and concentration profiles to quantify the concerned compounds. Secondly, 3W-PLS1 approach was subjected to the decomposition of a tensor consisting of three-way UPLC-PDA data into a set of triads to build 3W-PLS1 regression for the analysis of the same compounds in samples. For the proposed three-way analysis methods in the regression and prediction steps, the applicability and validity of PARAFAC and 3W-PLS1 models were checked by analyzing the synthetic mixture samples, inter-day and intra-day samples, and standard addition samples containing HCT and OLM. Two different three-way analysis methods, PARAFAC and 3W-PLS1, were successfully applied to the quantitative estimation of the solid dosage form containing HCT and OLM. Regression and prediction results provided from three-way analysis were compared with those obtained by traditional UPLC method. Copyright © 2015 Elsevier B.V. All rights reserved.

Statistical procedures for determination and verification of minimum reporting levels for drinking water methods.

PubMed

Winslow, Stephen D; Pepich, Barry V; Martin, John J; Hallberg, George R; Munch, David J; Frebis, Christopher P; Hedrick, Elizabeth J; Krop, Richard A

2006-01-01

The United States Environmental Protection Agency's Office of Ground Water and Drinking Water has developed a single-laboratory quantitation procedure: the lowest concentration minimum reporting level (LCMRL). The LCMRL is the lowest true concentration for which future recovery is predicted to fall, with high confidence (99%), between 50% and 150%. The procedure takes into account precision and accuracy. Multiple concentration replicates are processed through the entire analytical method and the data are plotted as measured sample concentration (y-axis) versus true concentration (x-axis). If the data support an assumption of constant variance over the concentration range, an ordinary least-squares regression line is drawn; otherwise, a variance-weighted least-squares regression is used. Prediction interval lines of 99% confidence are drawn about the regression. At the points where the prediction interval lines intersect with data quality objective lines of 50% and 150% recovery, lines are dropped to the x-axis. The higher of the two values is the LCMRL. The LCMRL procedure is flexible because the data quality objectives (50-150%) and the prediction interval confidence (99%) can be varied to suit program needs. The LCMRL determination is performed during method development only. A simpler procedure for verification of data quality objectives at a given minimum reporting level (MRL) is also presented. The verification procedure requires a single set of seven samples taken through the entire method procedure. If the calculated prediction interval is contained within data quality recovery limits (50-150%), the laboratory performance at the MRL is verified.

Image interpolation via regularized local linear regression.

PubMed

Liu, Xianming; Zhao, Debin; Xiong, Ruiqin; Ma, Siwei; Gao, Wen; Sun, Huifang

2011-12-01

The linear regression model is a very attractive tool to design effective image interpolation schemes. Some regression-based image interpolation algorithms have been proposed in the literature, in which the objective functions are optimized by ordinary least squares (OLS). However, it is shown that interpolation with OLS may have some undesirable properties from a robustness point of view: even small amounts of outliers can dramatically affect the estimates. To address these issues, in this paper we propose a novel image interpolation algorithm based on regularized local linear regression (RLLR). Starting with the linear regression model where we replace the OLS error norm with the moving least squares (MLS) error norm leads to a robust estimator of local image structure. To keep the solution stable and avoid overfitting, we incorporate the l(2)-norm as the estimator complexity penalty. Moreover, motivated by recent progress on manifold-based semi-supervised learning, we explicitly consider the intrinsic manifold structure by making use of both measured and unmeasured data points. Specifically, our framework incorporates the geometric structure of the marginal probability distribution induced by unmeasured samples as an additional local smoothness preserving constraint. The optimal model parameters can be obtained with a closed-form solution by solving a convex optimization problem. Experimental results on benchmark test images demonstrate that the proposed method achieves very competitive performance with the state-of-the-art interpolation algorithms, especially in image edge structure preservation. © 2011 IEEE

Application of near-infrared spectroscopy in the detection of fat-soluble vitamins in premix feed

NASA Astrophysics Data System (ADS)

Jia, Lian Ping; Tian, Shu Li; Zheng, Xue Cong; Jiao, Peng; Jiang, Xun Peng

2018-02-01

Vitamin is the organic compound and necessary for animal physiological maintenance. The rapid determination of the content of different vitamins in premix feed can help to achieve accurate diets and efficient feeding. Compared with high-performance liquid chromatography and other wet chemical methods, near-infrared spectroscopy is a fast, non-destructive, non-polluting method. 168 samples of premix feed were collected and the contents of vitamin A, vitamin E and vitamin D3 were detected by the standard method. The near-infrared spectra of samples ranging from 10 000 to 4 000 cm-1 were obtained. Partial least squares regression (PLSR) and support vector machine regression (SVMR) were used to construct the quantitative model. The results showed that the RMSEP of PLSR model of vitamin A, vitamin E and vitamin D3 were 0.43×107 IU/kg, 0.09×105 IU/kg and 0.17×107 IU/kg, respectively. The RMSEP of SVMR model was 0.45×107 IU/kg, 0.11×105 IU/kg and 0.18×107 IU/kg. Compared with nonlinear regression method (SVMR), linear regression method (PLSR) is more suitable for the quantitative analysis of vitamins in premix feed.

A method for nonlinear exponential regression analysis

NASA Technical Reports Server (NTRS)

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.

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

NASA Astrophysics Data System (ADS)

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 heteroscedastic and homoscedastic data. Conversely, samples related to different methods produce discrepant results, due to the presence of (still undetected) systematic errors, which implies no definitive statement can be made at present. A comparison is also made between different expressions of regression line slope and intercept variance estimators, where fractional discrepancies are found to be not exceeding a few percent, which grows up to about 20% in the presence of large dispersion data. An extension of the formalism to structural models is left to a forthcoming paper.

A study of GPS measurement errors due to noise and multipath interference for CGADS

NASA Technical Reports Server (NTRS)

Axelrad, Penina; MacDoran, Peter F.; Comp, Christopher J.

1996-01-01

This report describes a study performed by the Colorado Center for Astrodynamics Research (CCAR) on GPS measurement errors in the Codeless GPS Attitude Determination System (CGADS) due to noise and multipath interference. Preliminary simulation models fo the CGADS receiver and orbital multipath are described. The standard FFT algorithms for processing the codeless data is described and two alternative algorithms - an auto-regressive/least squares (AR-LS) method, and a combined adaptive notch filter/least squares (ANF-ALS) method, are also presented. Effects of system noise, quantization, baseband frequency selection, and Doppler rates on the accuracy of phase estimates with each of the processing methods are shown. Typical electrical phase errors for the AR-LS method are 0.2 degrees, compared to 0.3 and 0.5 degrees for the FFT and ANF-ALS algorithms, respectively. Doppler rate was found to have the largest effect on the performance.

Advanced spectrophotometric chemometric methods for resolving the binary mixture of doxylamine succinate and pyridoxine hydrochloride.

PubMed

Katsarov, Plamen; Gergov, Georgi; Alin, Aylin; Pilicheva, Bissera; Al-Degs, Yahya; Simeonov, Vasil; Kassarova, Margarita

2018-03-01

The prediction power of partial least squares (PLS) and multivariate curve resolution-alternating least squares (MCR-ALS) methods have been studied for simultaneous quantitative analysis of the binary drug combination - doxylamine succinate and pyridoxine hydrochloride. Analysis of first-order UV overlapped spectra was performed using different PLS models - classical PLS1 and PLS2 as well as partial robust M-regression (PRM). These linear models were compared to MCR-ALS with equality and correlation constraints (MCR-ALS-CC). All techniques operated within the full spectral region and extracted maximum information for the drugs analysed. The developed chemometric methods were validated on external sample sets and were applied to the analyses of pharmaceutical formulations. The obtained statistical parameters were satisfactory for calibration and validation sets. All developed methods can be successfully applied for simultaneous spectrophotometric determination of doxylamine and pyridoxine both in laboratory-prepared mixtures and commercial dosage forms.

Mitigating Errors in External Respiratory Surrogate-Based Models of Tumor Position

DOE Office of Scientific and Technical Information (OSTI.GOV)

Malinowski, Kathleen T.; Fischell Department of Bioengineering, University of Maryland, College Park, MD; McAvoy, Thomas J.

2012-04-01

Purpose: To investigate the effect of tumor site, measurement precision, tumor-surrogate correlation, training data selection, model design, and interpatient and interfraction variations on the accuracy of external marker-based models of tumor position. Methods and Materials: Cyberknife Synchrony system log files comprising synchronously acquired positions of external markers and the tumor from 167 treatment fractions were analyzed. The accuracy of Synchrony, ordinary-least-squares regression, and partial-least-squares regression models for predicting the tumor position from the external markers was evaluated. The quantity and timing of the data used to build the predictive model were varied. The effects of tumor-surrogate correlation and the precisionmore » in both the tumor and the external surrogate position measurements were explored by adding noise to the data. Results: The tumor position prediction errors increased during the duration of a fraction. Increasing the training data quantities did not always lead to more accurate models. Adding uncorrelated noise to the external marker-based inputs degraded the tumor-surrogate correlation models by 16% for partial-least-squares and 57% for ordinary-least-squares. External marker and tumor position measurement errors led to tumor position prediction changes 0.3-3.6 times the magnitude of the measurement errors, varying widely with model algorithm. The tumor position prediction errors were significantly associated with the patient index but not with the fraction index or tumor site. Partial-least-squares was as accurate as Synchrony and more accurate than ordinary-least-squares. Conclusions: The accuracy of surrogate-based inferential models of tumor position was affected by all the investigated factors, except for the tumor site and fraction index.« less

Melamine detection by mid- and near-infrared (MIR/NIR) spectroscopy: a quick and sensitive method for dairy products analysis including liquid milk, infant formula, and milk powder.

PubMed

Balabin, Roman M; Smirnov, Sergey V

2011-07-15

Melamine (2,4,6-triamino-1,3,5-triazine) is a nitrogen-rich chemical implicated in the pet and human food recalls and in the global food safety scares involving milk products. Due to the serious health concerns associated with melamine consumption and the extensive scope of affected products, rapid and sensitive methods to detect melamine's presence are essential. We propose the use of spectroscopy data-produced by near-infrared (near-IR/NIR) and mid-infrared (mid-IR/MIR) spectroscopies, in particular-for melamine detection in complex dairy matrixes. None of the up-to-date reported IR-based methods for melamine detection has unambiguously shown its wide applicability to different dairy products as well as limit of detection (LOD) below 1 ppm on independent sample set. It was found that infrared spectroscopy is an effective tool to detect melamine in dairy products, such as infant formula, milk powder, or liquid milk. ALOD below 1 ppm (0.76±0.11 ppm) can be reached if a correct spectrum preprocessing (pretreatment) technique and a correct multivariate (MDA) algorithm-partial least squares regression (PLS), polynomial PLS (Poly-PLS), artificial neural network (ANN), support vector regression (SVR), or least squares support vector machine (LS-SVM)-are used for spectrum analysis. The relationship between MIR/NIR spectrum of milk products and melamine content is nonlinear. Thus, nonlinear regression methods are needed to correctly predict the triazine-derivative content of milk products. It can be concluded that mid- and near-infrared spectroscopy can be regarded as a quick, sensitive, robust, and low-cost method for liquid milk, infant formula, and milk powder analysis. Copyright © 2011 Elsevier B.V. All rights reserved.

Weighted linear regression using D2H and D2 as the independent variables

Treesearch

Hans T. Schreuder; Michael S. Williams

1998-01-01

Several error structures for weighted regression equations used for predicting volume were examined for 2 large data sets of felled and standing loblolly pine trees (Pinus taeda L.). The generally accepted model with variance of error proportional to the value of the covariate squared ( D2H = diameter squared times height or D...

Using partial least squares regression as a predictive tool in describing equine third metacarpal bone shape.

PubMed

Liley, Helen; Zhang, Ju; Firth, Elwyn; Fernandez, Justin; Besier, Thor

2017-11-01

Population variance in bone shape is an important consideration when applying the results of subject-specific computational models to a population. In this letter, we demonstrate the ability of partial least squares regression to provide an improved shape prediction of the equine third metacarpal epiphysis, using two easily obtained measurements.

Analysis of low flows and selected methods for estimating low-flow characteristics at partial-record and ungaged stream sites in western Washington

USGS Publications Warehouse

Curran, Christopher A.; Eng, Ken; Konrad, Christopher P.

2012-01-01

Regional low-flow regression models for estimating Q7,10 at ungaged stream sites are developed from the records of daily discharge at 65 continuous gaging stations (including 22 discontinued gaging stations) for the purpose of evaluating explanatory variables. By incorporating the base-flow recession time constant τ as an explanatory variable in the regression model, the root-mean square error for estimating Q7,10 at ungaged sites can be lowered to 72 percent (for known values of τ), which is 42 percent less than if only basin area and mean annual precipitation are used as explanatory variables. If partial-record sites are included in the regression data set, τ must be estimated from pairs of discharge measurements made during continuous periods of declining low flows. Eight measurement pairs are optimal for estimating τ at partial-record sites, and result in a lowering of the root-mean square error by 25 percent. A low-flow survey strategy that includes paired measurements at partial-record sites requires additional effort and planning beyond a standard strategy, but could be used to enhance regional estimates of τ and potentially reduce the error of regional regression models for estimating low-flow characteristics at ungaged sites.

Rapid Quantitative Determination of Squalene in Shark Liver Oils by Raman and IR Spectroscopy.

PubMed

Hall, David W; Marshall, Susan N; Gordon, Keith C; Killeen, Daniel P

2016-01-01

Squalene is sourced predominantly from shark liver oils and to a lesser extent from plants such as olives. It is used for the production of surfactants, dyes, sunscreen, and cosmetics. The economic value of shark liver oil is directly related to the squalene content, which in turn is highly variable and species-dependent. Presented here is a validated gas chromatography-mass spectrometry analysis method for the quantitation of squalene in shark liver oils, with an accuracy of 99.0 %, precision of 0.23 % (standard deviation), and linearity of >0.999. The method has been used to measure the squalene concentration of 16 commercial shark liver oils. These reference squalene concentrations were related to infrared (IR) and Raman spectra of the same oils using partial least squares regression. The resultant models were suitable for the rapid quantitation of squalene in shark liver oils, with cross-validation r (2) values of >0.98 and root mean square errors of validation of ≤4.3 % w/w. Independent test set validation of these models found mean absolute deviations of the 4.9 and 1.0 % w/w for the IR and Raman models, respectively. Both techniques were more accurate than results obtained by an industrial refractive index analysis method, which is used for rapid, cheap quantitation of squalene in shark liver oils. In particular, the Raman partial least squares regression was suited to quantitative squalene analysis. The intense and highly characteristic Raman bands of squalene made quantitative analysis possible irrespective of the lipid matrix.

Mining pharmacovigilance data using Bayesian logistic regression with James-Stein type shrinkage estimation.

PubMed

An, Lihua; Fung, Karen Y; Krewski, Daniel

2010-09-01

Spontaneous adverse event reporting systems are widely used to identify adverse reactions to drugs following their introduction into the marketplace. In this article, a James-Stein type shrinkage estimation strategy was developed in a Bayesian logistic regression model to analyze pharmacovigilance data. This method is effective in detecting signals as it combines information and borrows strength across medically related adverse events. Computer simulation demonstrated that the shrinkage estimator is uniformly better than the maximum likelihood estimator in terms of mean squared error. This method was used to investigate the possible association of a series of diabetic drugs and the risk of cardiovascular events using data from the Canada Vigilance Online Database.

Estimating standard errors in feature network models.

PubMed

Frank, Laurence E; Heiser, Willem J

2007-05-01

Feature network models are graphical structures that represent proximity data in a discrete space while using the same formalism that is the basis of least squares methods employed in multidimensional scaling. Existing methods to derive a network model from empirical data only give the best-fitting network and yield no standard errors for the parameter estimates. The additivity properties of networks make it possible to consider the model as a univariate (multiple) linear regression problem with positivity restrictions on the parameters. In the present study, both theoretical and empirical standard errors are obtained for the constrained regression parameters of a network model with known features. The performance of both types of standard error is evaluated using Monte Carlo techniques.

Geodesic regression for image time-series.

PubMed

Niethammer, Marc; Huang, Yang; Vialard, François-Xavier

2011-01-01

Registration of image-time series has so far been accomplished (i) by concatenating registrations between image pairs, (ii) by solving a joint estimation problem resulting in piecewise geodesic paths between image pairs, (iii) by kernel based local averaging or (iv) by augmenting the joint estimation with additional temporal irregularity penalties. Here, we propose a generative model extending least squares linear regression to the space of images by using a second-order dynamic formulation for image registration. Unlike previous approaches, the formulation allows for a compact representation of an approximation to the full spatio-temporal trajectory through its initial values. The method also opens up possibilities to design image-based approximation algorithms. The resulting optimization problem is solved using an adjoint method.

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

PubMed

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 types of spectroscopy data.

Why Do They Stay? Job Tenure among Certified Nursing Assistants in Nursing Homes

ERIC Educational Resources Information Center

Wiener, Joshua M.; Squillace, Marie R.; Anderson, Wayne L.; Khatutsky, Galina

2009-01-01

Purpose: This study identifies factors related to job tenure among certified nursing assistants (CNAs) working in nursing homes. Design and Methods: The study uses 2004 data from the National Nursing Home Survey, the National Nursing Assistant Survey, and the Area Resource File. Ordinary least squares regression analyses were conducted with length…

An Investigation of the Standard Errors of Expected A Posteriori Ability Estimates.

ERIC Educational Resources Information Center

De Ayala, R. J.; And Others

Expected a posteriori has a number of advantages over maximum likelihood estimation or maximum a posteriori (MAP) estimation methods. These include ability estimates (thetas) for all response patterns, less regression towards the mean than MAP ability estimates, and a lower average squared error. R. D. Bock and R. J. Mislevy (1982) state that the…

Improving near-infrared prediction model robustness with support vector machine regression: a pharmaceutical tablet assay example.

PubMed

Igne, Benoît; Drennen, James K; Anderson, Carl A

2014-01-01

Changes in raw materials and process wear and tear can have significant effects on the prediction error of near-infrared calibration models. When the variability that is present during routine manufacturing is not included in the calibration, test, and validation sets, the long-term performance and robustness of the model will be limited. Nonlinearity is a major source of interference. In near-infrared spectroscopy, nonlinearity can arise from light path-length differences that can come from differences in particle size or density. The usefulness of support vector machine (SVM) regression to handle nonlinearity and improve the robustness of calibration models in scenarios where the calibration set did not include all the variability present in test was evaluated. Compared to partial least squares (PLS) regression, SVM regression was less affected by physical (particle size) and chemical (moisture) differences. The linearity of the SVM predicted values was also improved. Nevertheless, although visualization and interpretation tools have been developed to enhance the usability of SVM-based methods, work is yet to be done to provide chemometricians in the pharmaceutical industry with a regression method that can supplement PLS-based methods.

Landslide susceptibility mapping using decision-tree based CHi-squared automatic interaction detection (CHAID) and Logistic regression (LR) integration

NASA Astrophysics Data System (ADS)

Althuwaynee, Omar F.; Pradhan, Biswajeet; Ahmad, Noordin

2014-06-01

This article uses methodology based on chi-squared automatic interaction detection (CHAID), as a multivariate method that has an automatic classification capacity to analyse large numbers of landslide conditioning factors. This new algorithm was developed to overcome the subjectivity of the manual categorization of scale data of landslide conditioning factors, and to predict rainfall-induced susceptibility map in Kuala Lumpur city and surrounding areas using geographic information system (GIS). The main objective of this article is to use CHi-squared automatic interaction detection (CHAID) method to perform the best classification fit for each conditioning factor, then, combining it with logistic regression (LR). LR model was used to find the corresponding coefficients of best fitting function that assess the optimal terminal nodes. A cluster pattern of landslide locations was extracted in previous study using nearest neighbor index (NNI), which were then used to identify the clustered landslide locations range. Clustered locations were used as model training data with 14 landslide conditioning factors such as; topographic derived parameters, lithology, NDVI, land use and land cover maps. Pearson chi-squared value was used to find the best classification fit between the dependent variable and conditioning factors. Finally the relationship between conditioning factors were assessed and the landslide susceptibility map (LSM) was produced. An area under the curve (AUC) was used to test the model reliability and prediction capability with the training and validation landslide locations respectively. This study proved the efficiency and reliability of decision tree (DT) model in landslide susceptibility mapping. Also it provided a valuable scientific basis for spatial decision making in planning and urban management studies.

Estimation of genetic effects in the presence of multicollinearity in multibreed beef cattle evaluation.

PubMed

Roso, V M; Schenkel, F S; Miller, S P; Schaeffer, L R

2005-08-01

Breed additive, dominance, and epistatic loss effects are of concern in the genetic evaluation of a multibreed population. Multiple regression equations used for fitting these effects may show a high degree of multicollinearity among predictor variables. Typically, when strong linear relationships exist, the regression coefficients have large SE and are sensitive to changes in the data file and to the addition or deletion of variables in the model. Generalized ridge regression methods were applied to obtain stable estimates of direct and maternal breed additive, dominance, and epistatic loss effects in the presence of multicollinearity among predictor variables. Preweaning weight gains of beef calves in Ontario, Canada, from 1986 to 1999 were analyzed. The genetic model included fixed direct and maternal breed additive, dominance, and epistatic loss effects, fixed environmental effects of age of the calf, contemporary group, and age of the dam x sex of the calf, random additive direct and maternal genetic effects, and random maternal permanent environment effect. The degree and the nature of the multicollinearity were identified and ridge regression methods were used as an alternative to ordinary least squares (LS). Ridge parameters were obtained using two different objective methods: 1) generalized ridge estimator of Hoerl and Kennard (R1); and 2) bootstrap in combination with cross-validation (R2). Both ridge regression methods outperformed the LS estimator with respect to mean squared error of predictions (MSEP) and variance inflation factors (VIF) computed over 100 bootstrap samples. The MSEP of R1 and R2 were similar, and they were 3% less than the MSEP of LS. The average VIF of LS, R1, and R2 were equal to 26.81, 6.10, and 4.18, respectively. Ridge regression methods were particularly effective in decreasing the multicollinearity involving predictor variables of breed additive effects. Because of a high degree of confounding between estimates of maternal dominance and direct epistatic loss effects, it was not possible to compare the relative importance of these effects with a high level of confidence. The inclusion of epistatic loss effects in the additive-dominance model did not cause noticeable reranking of sires, dams, and calves based on across-breed EBV. More precise estimates of breed effects as a result of this study may result in more stable across-breed estimated breeding values over the years.

Petroleomics by electrospray ionization FT-ICR mass spectrometry coupled to partial least squares with variable selection methods: prediction of the total acid number of crude oils.

PubMed

Terra, Luciana A; Filgueiras, Paulo R; Tose, Lílian V; Romão, Wanderson; de Souza, Douglas D; de Castro, Eustáquio V R; de Oliveira, Mirela S L; Dias, Júlio C M; Poppi, Ronei J

2014-10-07

Negative-ion mode electrospray ionization, ESI(-), with Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) was coupled to a Partial Least Squares (PLS) regression and variable selection methods to estimate the total acid number (TAN) of Brazilian crude oil samples. Generally, ESI(-)-FT-ICR mass spectra present a power of resolution of ca. 500,000 and a mass accuracy less than 1 ppm, producing a data matrix containing over 5700 variables per sample. These variables correspond to heteroatom-containing species detected as deprotonated molecules, [M - H](-) ions, which are identified primarily as naphthenic acids, phenols and carbazole analog species. The TAN values for all samples ranged from 0.06 to 3.61 mg of KOH g(-1). To facilitate the spectral interpretation, three methods of variable selection were studied: variable importance in the projection (VIP), interval partial least squares (iPLS) and elimination of uninformative variables (UVE). The UVE method seems to be more appropriate for selecting important variables, reducing the dimension of the variables to 183 and producing a root mean square error of prediction of 0.32 mg of KOH g(-1). By reducing the size of the data, it was possible to relate the selected variables with their corresponding molecular formulas, thus identifying the main chemical species responsible for the TAN values.

Quality assessment of gasoline using comprehensive two-dimensional gas chromatography combined with unfolded partial least squares: A reliable approach for the detection of gasoline adulteration.

PubMed

Parastar, Hadi; Mostafapour, Sara; Azimi, Gholamhasan

2016-01-01

Comprehensive two-dimensional gas chromatography and flame ionization detection combined with unfolded-partial least squares is proposed as a simple, fast and reliable method to assess the quality of gasoline and to detect its potential adulterants. The data for the calibration set are first baseline corrected using a two-dimensional asymmetric least squares algorithm. The number of significant partial least squares components to build the model is determined using the minimum value of root-mean square error of leave-one out cross validation, which was 4. In this regard, blends of gasoline with kerosene, white spirit and paint thinner as frequently used adulterants are used to make calibration samples. Appropriate statistical parameters of regression coefficient of 0.996-0.998, root-mean square error of prediction of 0.005-0.010 and relative error of prediction of 1.54-3.82% for the calibration set show the reliability of the developed method. In addition, the developed method is externally validated with three samples in validation set (with a relative error of prediction below 10.0%). Finally, to test the applicability of the proposed strategy for the analysis of real samples, five real gasoline samples collected from gas stations are used for this purpose and the gasoline proportions were in range of 70-85%. Also, the relative standard deviations were below 8.5% for different samples in the prediction set. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Analysis of the Magnitude and Frequency of Peak Discharges for the Navajo Nation in Arizona, Utah, Colorado, and New Mexico

USGS Publications Warehouse

Waltemeyer, Scott D.

2006-01-01

Estimates of the magnitude and frequency of peak discharges are necessary for the reliable flood-hazard mapping in the Navajo Nation in Arizona, Utah, Colorado, and New Mexico. The Bureau of Indian Affairs, U.S. Army Corps of Engineers, and Navajo Nation requested that the U.S. Geological Survey update estimates of peak discharge magnitude for gaging stations in the region and update regional equations for estimation of peak discharge and frequency at ungaged sites. Equations were developed for estimating the magnitude of peak discharges for recurrence intervals of 2, 5, 10, 25, 50, 100, and 500 years at ungaged sites using data collected through 1999 at 146 gaging stations, an additional 13 years of peak-discharge data since a 1997 investigation, which used gaging-station data through 1986. The equations for estimation of peak discharges at ungaged sites were developed for flood regions 8, 11, high elevation, and 6 and are delineated on the basis of the hydrologic codes from the 1997 investigation. Peak discharges for selected recurrence intervals were determined at gaging stations by fitting observed data to a log-Pearson Type III distribution with adjustments for a low-discharge threshold and a zero skew coefficient. A low-discharge threshold was applied to frequency analysis of 82 of the 146 gaging stations. This application provides an improved fit of the log-Pearson Type III frequency distribution. Use of the low-discharge threshold generally eliminated the peak discharge having a recurrence interval of less than 1.4 years in the probability-density function. Within each region, logarithms of the peak discharges for selected recurrence intervals were related to logarithms of basin and climatic characteristics using stepwise ordinary least-squares regression techniques for exploratory data analysis. Generalized least-squares regression techniques, an improved regression procedure that accounts for time and spatial sampling errors, then was applied to the same data used in the ordinary least-squares regression analyses. The average standard error of prediction for a peak discharge have a recurrence interval of 100-years for region 8 was 53 percent (average) for the 100-year flood. The average standard of prediction, which includes average sampling error and average standard error of regression, ranged from 45 to 83 percent for the 100-year flood. Estimated standard error of prediction for a hybrid method for region 11 was large in the 1997 investigation. No distinction of floods produced from a high-elevation region was presented in the 1997 investigation. Overall, the equations based on generalized least-squares regression techniques are considered to be more reliable than those in the 1997 report because of the increased length of record and improved GIS method. Techniques for transferring flood-frequency relations to ungaged sites on the same stream can be estimated at an ungaged site by a direct application of the regional regression equation or at an ungaged site on a stream that has a gaging station upstream or downstream by using the drainage-area ratio and the drainage-area exponent from the regional regression equation of the respective region.

TSS concentration in sewers estimated from turbidity measurements by means of linear regression accounting for uncertainties in both variables.

PubMed

Bertrand-Krajewski, J L

2004-01-01

In order to replace traditional sampling and analysis techniques, turbidimeters can be used to estimate TSS concentration in sewers, by means of sensor and site specific empirical equations established by linear regression of on-site turbidity Tvalues with TSS concentrations C measured in corresponding samples. As the ordinary least-squares method is not able to account for measurement uncertainties in both T and C variables, an appropriate regression method is used to solve this difficulty and to evaluate correctly the uncertainty in TSS concentrations estimated from measured turbidity. The regression method is described, including detailed calculations of variances and covariance in the regression parameters. An example of application is given for a calibrated turbidimeter used in a combined sewer system, with data collected during three dry weather days. In order to show how the established regression could be used, an independent 24 hours long dry weather turbidity data series recorded at 2 min time interval is used, transformed into estimated TSS concentrations, and compared to TSS concentrations measured in samples. The comparison appears as satisfactory and suggests that turbidity measurements could replace traditional samples. Further developments, including wet weather periods and other types of sensors, are suggested.

Missing RRI interpolation for HRV analysis using locally-weighted partial least squares regression.

PubMed

Kamata, Keisuke; Fujiwara, Koichi; Yamakawa, Toshiki; Kano, Manabu

2016-08-01

The R-R interval (RRI) fluctuation in electrocardiogram (ECG) is called heart rate variability (HRV). Since HRV reflects autonomic nervous function, HRV-based health monitoring services, such as stress estimation, drowsy driving detection, and epileptic seizure prediction, have been proposed. In these HRV-based health monitoring services, precise R wave detection from ECG is required; however, R waves cannot always be detected due to ECG artifacts. Missing RRI data should be interpolated appropriately for HRV analysis. The present work proposes a missing RRI interpolation method by utilizing using just-in-time (JIT) modeling. The proposed method adopts locally weighted partial least squares (LW-PLS) for RRI interpolation, which is a well-known JIT modeling method used in the filed of process control. The usefulness of the proposed method was demonstrated through a case study of real RRI data collected from healthy persons. The proposed JIT-based interpolation method could improve the interpolation accuracy in comparison with a static interpolation method.

Least-Squares Data Adjustment with Rank-Deficient Data Covariance Matrices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Williams, J.G.

2011-07-01

A derivation of the linear least-squares adjustment formulae is required that avoids the assumption that the covariance matrix of prior parameters can be inverted. Possible proofs are of several kinds, including: (i) extension of standard results for the linear regression formulae, and (ii) minimization by differentiation of a quadratic form of the deviations in parameters and responses. In this paper, the least-squares adjustment equations are derived in both these ways, while explicitly assuming that the covariance matrix of prior parameters is singular. It will be proved that the solutions are unique and that, contrary to statements that have appeared inmore » the literature, the least-squares adjustment problem is not ill-posed. No modification is required to the adjustment formulae that have been used in the past in the case of a singular covariance matrix for the priors. In conclusion: The linear least-squares adjustment formula that has been used in the past is valid in the case of a singular covariance matrix for the covariance matrix of prior parameters. Furthermore, it provides a unique solution. Statements in the literature, to the effect that the problem is ill-posed are wrong. No regularization of the problem is required. This has been proved in the present paper by two methods, while explicitly assuming that the covariance matrix of prior parameters is singular: i) extension of standard results for the linear regression formulae, and (ii) minimization by differentiation of a quadratic form of the deviations in parameters and responses. No modification is needed to the adjustment formulae that have been used in the past. (author)« less

Multi-analyte quantification in bioprocesses by Fourier-transform-infrared spectroscopy by partial least squares regression and multivariate curve resolution.

PubMed

Koch, Cosima; Posch, Andreas E; Goicoechea, Héctor C; Herwig, Christoph; Lendl, Bernhard

2014-01-07

This paper presents the quantification of Penicillin V and phenoxyacetic acid, a precursor, inline during Pencillium chrysogenum fermentations by FTIR spectroscopy and partial least squares (PLS) regression and multivariate curve resolution - alternating least squares (MCR-ALS). First, the applicability of an attenuated total reflection FTIR fiber optic probe was assessed offline by measuring standards of the analytes of interest and investigating matrix effects of the fermentation broth. Then measurements were performed inline during four fed-batch fermentations with online HPLC for the determination of Penicillin V and phenoxyacetic acid as reference analysis. PLS and MCR-ALS models were built using these data and validated by comparison of single analyte spectra with the selectivity ratio of the PLS models and the extracted spectral traces of the MCR-ALS models, respectively. The achieved root mean square errors of cross-validation for the PLS regressions were 0.22 g L(-1) for Penicillin V and 0.32 g L(-1) for phenoxyacetic acid and the root mean square errors of prediction for MCR-ALS were 0.23 g L(-1) for Penicillin V and 0.15 g L(-1) for phenoxyacetic acid. A general work-flow for building and assessing chemometric regression models for the quantification of multiple analytes in bioprocesses by FTIR spectroscopy is given. Copyright © 2013 The Authors. Published by Elsevier B.V. All rights reserved.

Detection of melamine in milk powders using near-infrared hyperspectral imaging combined with regression coefficient of partial least square regression model.

PubMed

Lim, Jongguk; Kim, Giyoung; Mo, Changyeun; Kim, Moon S; Chao, Kuanglin; Qin, Jianwei; Fu, Xiaping; Baek, Insuck; Cho, Byoung-Kwan

2016-05-01

Illegal use of nitrogen-rich melamine (C3H6N6) to boost perceived protein content of food products such as milk, infant formula, frozen yogurt, pet food, biscuits, and coffee drinks has caused serious food safety problems. Conventional methods to detect melamine in foods, such as Enzyme-linked immunosorbent assay (ELISA), High-performance liquid chromatography (HPLC), and Gas chromatography-mass spectrometry (GC-MS), are sensitive but they are time-consuming, expensive, and labor-intensive. In this research, near-infrared (NIR) hyperspectral imaging technique combined with regression coefficient of partial least squares regression (PLSR) model was used to detect melamine particles in milk powders easily and quickly. NIR hyperspectral reflectance imaging data in the spectral range of 990-1700nm were acquired from melamine-milk powder mixture samples prepared at various concentrations ranging from 0.02% to 1%. PLSR models were developed to correlate the spectral data (independent variables) with melamine concentration (dependent variables) in melamine-milk powder mixture samples. PLSR models applying various pretreatment methods were used to reconstruct the two-dimensional PLS images. PLS images were converted to the binary images to detect the suspected melamine pixels in milk powder. As the melamine concentration was increased, the numbers of suspected melamine pixels of binary images were also increased. These results suggested that NIR hyperspectral imaging technique and the PLSR model can be regarded as an effective tool to detect melamine particles in milk powders. Copyright © 2016 Elsevier B.V. All rights reserved.

The long-solved problem of the best-fit straight line: Application to isotopic mixing lines

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wehr, Richard; Saleska, Scott R.

It has been almost 50 years since York published an exact and general solution for the best-fit straight line to independent points with normally distributed errors in both x and y. York's solution is highly cited in the geophysical literature but almost unknown outside of it, so that there has been no ebb in the tide of books and papers wrestling with the problem. Much of the post-1969 literature on straight-line fitting has sown confusion not merely by its content but by its very existence. The optimal least-squares fit is already known; the problem is already solved. Here we introducemore » the non-specialist reader to York's solution and demonstrate its application in the interesting case of the isotopic mixing line, an analytical tool widely used to determine the isotopic signature of trace gas sources for the study of biogeochemical cycles. The most commonly known linear regression methods – ordinary least-squares regression (OLS), geometric mean regression (GMR), and orthogonal distance regression (ODR) – have each been recommended as the best method for fitting isotopic mixing lines. In fact, OLS, GMR, and ODR are all special cases of York's solution that are valid only under particular measurement conditions, and those conditions do not hold in general for isotopic mixing lines. Here, using Monte Carlo simulations, we quantify the biases in OLS, GMR, and ODR under various conditions and show that York's general – and convenient – solution is always the least biased.« less

The long-solved problem of the best-fit straight line: Application to isotopic mixing lines

DOE PAGES

Wehr, Richard; Saleska, Scott R.

2017-01-03

It has been almost 50 years since York published an exact and general solution for the best-fit straight line to independent points with normally distributed errors in both x and y. York's solution is highly cited in the geophysical literature but almost unknown outside of it, so that there has been no ebb in the tide of books and papers wrestling with the problem. Much of the post-1969 literature on straight-line fitting has sown confusion not merely by its content but by its very existence. The optimal least-squares fit is already known; the problem is already solved. Here we introducemore » the non-specialist reader to York's solution and demonstrate its application in the interesting case of the isotopic mixing line, an analytical tool widely used to determine the isotopic signature of trace gas sources for the study of biogeochemical cycles. The most commonly known linear regression methods – ordinary least-squares regression (OLS), geometric mean regression (GMR), and orthogonal distance regression (ODR) – have each been recommended as the best method for fitting isotopic mixing lines. In fact, OLS, GMR, and ODR are all special cases of York's solution that are valid only under particular measurement conditions, and those conditions do not hold in general for isotopic mixing lines. Here, using Monte Carlo simulations, we quantify the biases in OLS, GMR, and ODR under various conditions and show that York's general – and convenient – solution is always the least biased.« less

Random forest models to predict aqueous solubility.

PubMed

Palmer, David S; O'Boyle, Noel M; Glen, Robert C; Mitchell, John B O

2007-01-01

Random Forest regression (RF), Partial-Least-Squares (PLS) regression, Support Vector Machines (SVM), and Artificial Neural Networks (ANN) were used to develop QSPR models for the prediction of aqueous solubility, based on experimental data for 988 organic molecules. The Random Forest regression model predicted aqueous solubility more accurately than those created by PLS, SVM, and ANN and offered methods for automatic descriptor selection, an assessment of descriptor importance, and an in-parallel measure of predictive ability, all of which serve to recommend its use. The prediction of log molar solubility for an external test set of 330 molecules that are solid at 25 degrees C gave an r2 = 0.89 and RMSE = 0.69 log S units. For a standard data set selected from the literature, the model performed well with respect to other documented methods. Finally, the diversity of the training and test sets are compared to the chemical space occupied by molecules in the MDL drug data report, on the basis of molecular descriptors selected by the regression analysis.

Use of Thematic Mapper for water quality assessment

NASA Technical Reports Server (NTRS)

Horn, E. M.; Morrissey, L. A.

1984-01-01

The evaluation of simulated TM data obtained on an ER-2 aircraft at twenty-five predesignated sample sites for mapping water quality factors such as conductivity, pH, suspended solids, turbidity, temperature, and depth, is discussed. Using a multiple regression for the seven TM bands, an equation is developed for the suspended solids. TM bands 1, 2, 3, 4, and 6 are used with logarithm conductivity in a multiple regression. The assessment of regression equations for a high coefficient of determination (R-squared) and statistical significance is considered. Confidence intervals about the mean regression point are calculated in order to assess the robustness of the regressions used for mapping conductivity, turbidity, and suspended solids, and by regressing random subsamples of sites and comparing the resultant range of R-squared, cross validation is conducted.

Statistical downscaling modeling with quantile regression using lasso to estimate extreme rainfall

NASA Astrophysics Data System (ADS)

Santri, Dewi; Wigena, Aji Hamim; Djuraidah, Anik

2016-02-01

Rainfall is one of the climatic elements with high diversity and has many negative impacts especially extreme rainfall. Therefore, there are several methods that required to minimize the damage that may occur. So far, Global circulation models (GCM) are the best method to forecast global climate changes include extreme rainfall. Statistical downscaling (SD) is a technique to develop the relationship between GCM output as a global-scale independent variables and rainfall as a local- scale response variable. Using GCM method will have many difficulties when assessed against observations because GCM has high dimension and multicollinearity between the variables. The common method that used to handle this problem is principal components analysis (PCA) and partial least squares regression. The new method that can be used is lasso. Lasso has advantages in simultaneuosly controlling the variance of the fitted coefficients and performing automatic variable selection. Quantile regression is a method that can be used to detect extreme rainfall in dry and wet extreme. Objective of this study is modeling SD using quantile regression with lasso to predict extreme rainfall in Indramayu. The results showed that the estimation of extreme rainfall (extreme wet in January, February and December) in Indramayu could be predicted properly by the model at quantile 90th.

A comparison of three methods of assessing differential item functioning (DIF) in the Hospital Anxiety Depression Scale: ordinal logistic regression, Rasch analysis and the Mantel chi-square procedure.

PubMed

Cameron, Isobel M; Scott, Neil W; Adler, Mats; Reid, Ian C

2014-12-01

It is important for clinical practice and research that measurement scales of well-being and quality of life exhibit only minimal differential item functioning (DIF). DIF occurs where different groups of people endorse items in a scale to different extents after being matched by the intended scale attribute. We investigate the equivalence or otherwise of common methods of assessing DIF. Three methods of measuring age- and sex-related DIF (ordinal logistic regression, Rasch analysis and Mantel χ(2) procedure) were applied to Hospital Anxiety Depression Scale (HADS) data pertaining to a sample of 1,068 patients consulting primary care practitioners. Three items were flagged by all three approaches as having either age- or sex-related DIF with a consistent direction of effect; a further three items identified did not meet stricter criteria for important DIF using at least one method. When applying strict criteria for significant DIF, ordinal logistic regression was slightly less sensitive. Ordinal logistic regression, Rasch analysis and contingency table methods yielded consistent results when identifying DIF in the HADS depression and HADS anxiety scales. Regardless of methods applied, investigators should use a combination of statistical significance, magnitude of the DIF effect and investigator judgement when interpreting the results.

Method validation using weighted linear regression models for quantification of UV filters in water samples.

PubMed

da Silva, Claudia Pereira; Emídio, Elissandro Soares; de Marchi, Mary Rosa Rodrigues

2015-01-01

This paper describes the validation of a method consisting of solid-phase extraction followed by gas chromatography-tandem mass spectrometry for the analysis of the ultraviolet (UV) filters benzophenone-3, ethylhexyl salicylate, ethylhexyl methoxycinnamate and octocrylene. The method validation criteria included evaluation of selectivity, analytical curve, trueness, precision, limits of detection and limits of quantification. The non-weighted linear regression model has traditionally been used for calibration, but it is not necessarily the optimal model in all cases. Because the assumption of homoscedasticity was not met for the analytical data in this work, a weighted least squares linear regression was used for the calibration method. The evaluated analytical parameters were satisfactory for the analytes and showed recoveries at four fortification levels between 62% and 107%, with relative standard deviations less than 14%. The detection limits ranged from 7.6 to 24.1 ng L(-1). The proposed method was used to determine the amount of UV filters in water samples from water treatment plants in Araraquara and Jau in São Paulo, Brazil. Copyright © 2014 Elsevier B.V. All rights reserved.

Magnitude and frequency of floods in small drainage basins in Idaho

USGS Publications Warehouse

Thomas, C.A.; Harenberg, W.A.; Anderson, J.M.

1973-01-01

A method is presented in this report for determining magnitude and frequency of floods on streams with drainage areas between 0.5 and 200 square miles. The method relates basin characteristics, including drainage area, percentage of forest cover, percentage of water area, latitude, and longitude, with peak flow characteristics. Regression equations for each of eight regions are presented for determination of QIQ/ the peak discharge, which, on the average, will be exceeded once in 10 years. Peak flows, Q25 and Q 50 , can then be estimated from Q25/Q10 and Q-50/Q-10 ratios developed for each region. Nomographs are included which solve the equations for basins between 1 and 50 square miles. The regional regression equations were developed using multiple regression techniques. Annual peaks for 303 sites were analyzed in the study. These included all records on unregulated streams with drainage areas less than about 500 square miles with 10 years or more of record or which could readily be extended to 10 years on the basis of nearby streams. The log-Pearson Type III method as modified and a digital computer were employed to estimate magnitude and frequency of floods for each of the 303 gaged sites. A large number of physical and climatic basin characteristics were determined for each of the gaged sites. The multiple regression method was then applied to determine the equations relating the floodflows and the most significant basin characteristics. For convenience of the users, several equations were simplified and some complex characteristics were deleted at the sacrifice of some increase in the standard error. Standard errors of estimate and many other statistical data were computed in the analysis process and are available in the Boise district office files. The analysis showed that QIQ was the best defined and most practical index flood for determination of the Q25 and 0,50 flood estimates.Regression equations are not developed because of poor definition for areas which total about 20,000 square miles, most of which are in southern Idaho. These areas are described in the report to prevent use of regression equations where they do not apply. They include urbanized areas, streams affected by regulation or diversion by works of man, unforested areas, streams with gaining or losing reaches, streams draining alluvial valleys and the Snake Plain, intense thunderstorm areas, and scattered areas where records indicate recurring floods which depart from the regional equations. Maximum flows of record and basin locations are summarized in tables and maps. The analysis indicates deficiencies in data exist. To improve knowledge regarding flood characteristics in poorly defined areas, the following data-collection programs are recommended. Gages should be operated on a few selected small streams for an extended period to define floods at long recurrence intervals. Crest-stage gages should be operated in representative basins in urbanized areas, newly developed irrigated areas and grasslands, and in unforested areas. Unusual floods should continue to be measured at miscellaneous sites on regulated streams and in intense thunderstorm-prone areas. The relationship between channel geometry and floodflow characteristics should be investigated as an alternative or supplement to operation of gaging stations. Documentation of historic flood data from newspapers and other sources would improve the basic flood-data base.

Application of Fourier transform near-infrared spectroscopy combined with high-performance liquid chromatography in rapid and simultaneous determination of essential components in crude Radix Scrophulariae.

PubMed

Li, Xiaomeng; Fang, Dansi; Cong, Xiaodong; Cao, Gang; Cai, Hao; Cai, Baochang

2012-12-01

A method is described using rapid and sensitive Fourier transform near-infrared spectroscopy combined with high-performance liquid chromatography-diode array detection for the simultaneous identification and determination of four bioactive compounds in crude Radix Scrophulariae samples. Partial least squares regression is selected as the analysis type and multiplicative scatter correction, second derivative, and Savitzky-Golay filter were adopted for the spectral pretreatment. The correlation coefficients (R) of the calibration models were above 0.96 and the root mean square error of predictions were under 0.028. The developed models were applied to unknown samples with satisfactory results. The established method was validated and can be applied to the intrinsic quality control of crude Radix Scrophulariae.

Spectral distance decay: Assessing species beta-diversity by quantile regression

USGS Publications Warehouse

Rocchinl, D.; Nagendra, H.; Ghate, R.; Cade, B.S.

2009-01-01

Remotely sensed data represents key information for characterizing and estimating biodiversity. Spectral distance among sites has proven to be a powerful approach for detecting species composition variability. Regression analysis of species similarity versus spectral distance may allow us to quantitatively estimate how beta-diversity in species changes with respect to spectral and ecological variability. In classical regression analysis, the residual sum of squares is minimized for the mean of the dependent variable distribution. However, many ecological datasets are characterized by a high number of zeroes that can add noise to the regression model. Quantile regression can be used to evaluate trend in the upper quantiles rather than a mean trend across the whole distribution of the dependent variable. In this paper, we used ordinary least square (ols) and quantile regression to estimate the decay of species similarity versus spectral distance. The achieved decay rates were statistically nonzero (p < 0.05) considering both ols and quantile regression. Nonetheless, ols regression estimate of mean decay rate was only half the decay rate indicated by the upper quantiles. Moreover, the intercept value, representing the similarity reached when spectral distance approaches zero, was very low compared with the intercepts of upper quantiles, which detected high species similarity when habitats are more similar. In this paper we demonstrated the power of using quantile regressions applied to spectral distance decay in order to reveal species diversity patterns otherwise lost or underestimated by ordinary least square regression. ?? 2009 American Society for Photogrammetry and Remote Sensing.

Comparison of dimensionality reduction methods to predict genomic breeding values for carcass traits in pigs.

PubMed

Azevedo, C F; Nascimento, M; Silva, F F; Resende, M D V; Lopes, P S; Guimarães, S E F; Glória, L S

2015-10-09

A significant contribution of molecular genetics is the direct use of DNA information to identify genetically superior individuals. With this approach, genome-wide selection (GWS) can be used for this purpose. GWS consists of analyzing a large number of single nucleotide polymorphism markers widely distributed in the genome; however, because the number of markers is much larger than the number of genotyped individuals, and such markers are highly correlated, special statistical methods are widely required. Among these methods, independent component regression, principal component regression, partial least squares, and partial principal components stand out. Thus, the aim of this study was to propose an application of the methods of dimensionality reduction to GWS of carcass traits in an F2 (Piau x commercial line) pig population. The results show similarities between the principal and the independent component methods and provided the most accurate genomic breeding estimates for most carcass traits in pigs.

Soil sail content estimation in the yellow river delta with satellite hyperspectral data

USGS Publications Warehouse

Weng, Yongling; Gong, Peng; Zhu, Zhi-Liang

2008-01-01

Soil salinization is one of the most common land degradation processes and is a severe environmental hazard. The primary objective of this study is to investigate the potential of predicting salt content in soils with hyperspectral data acquired with EO-1 Hyperion. Both partial least-squares regression (PLSR) and conventional multiple linear regression (MLR), such as stepwise regression (SWR), were tested as the prediction model. PLSR is commonly used to overcome the problem caused by high-dimensional and correlated predictors. Chemical analysis of 95 samples collected from the top layer of soils in the Yellow River delta area shows that salt content was high on average, and the dominant chemicals in the saline soil were NaCl and MgCl2. Multivariate models were established between soil contents and hyperspectral data. Our results indicate that the PLSR technique with laboratory spectral data has a strong prediction capacity. Spectral bands at 1487-1527, 1971-1991, 2032-2092, and 2163-2355 nm possessed large absolute values of regression coefficients, with the largest coefficient at 2203 nm. We obtained a root mean squared error (RMSE) for calibration (with 61 samples) of RMSEC = 0.753 (R2 = 0.893) and a root mean squared error for validation (with 30 samples) of RMSEV = 0.574. The prediction model was applied on a pixel-by-pixel basis to a Hyperion reflectance image to yield a quantitative surface distribution map of soil salt content. The result was validated successfully from 38 sampling points. We obtained an RMSE estimate of 1.037 (R2 = 0.784) for the soil salt content map derived by the PLSR model. The salinity map derived from the SWR model shows that the predicted value is higher than the true value. These results demonstrate that the PLSR method is a more suitable technique than stepwise regression for quantitative estimation of soil salt content in a large area. ?? 2008 CASI.

SPSS and SAS programs for comparing Pearson correlations and OLS regression coefficients.

PubMed

Weaver, Bruce; Wuensch, Karl L

2013-09-01

Several procedures that use summary data to test hypotheses about Pearson correlations and ordinary least squares regression coefficients have been described in various books and articles. To our knowledge, however, no single resource describes all of the most common tests. Furthermore, many of these tests have not yet been implemented in popular statistical software packages such as SPSS and SAS. In this article, we describe all of the most common tests and provide SPSS and SAS programs to perform them. When they are applicable, our code also computes 100 × (1 - α)% confidence intervals corresponding to the tests. For testing hypotheses about independent regression coefficients, we demonstrate one method that uses summary data and another that uses raw data (i.e., Potthoff analysis). When the raw data are available, the latter method is preferred, because use of summary data entails some loss of precision due to rounding.

Methods for estimating selected low-flow frequency statistics for unregulated streams in Kentucky

USGS Publications Warehouse

Martin, Gary R.; Arihood, Leslie D.

2010-01-01

This report provides estimates of, and presents methods for estimating, selected low-flow frequency statistics for unregulated streams in Kentucky including the 30-day mean low flows for recurrence intervals of 2 and 5 years (30Q2 and 30Q5) and the 7-day mean low flows for recurrence intervals of 5, 10, and 20 years (7Q2, 7Q10, and 7Q20). Estimates of these statistics are provided for 121 U.S. Geological Survey streamflow-gaging stations with data through the 2006 climate year, which is the 12-month period ending March 31 of each year. Data were screened to identify the periods of homogeneous, unregulated flows for use in the analyses. Logistic-regression equations are presented for estimating the annual probability of the selected low-flow frequency statistics being equal to zero. Weighted-least-squares regression equations were developed for estimating the magnitude of the nonzero 30Q2, 30Q5, 7Q2, 7Q10, and 7Q20 low flows. Three low-flow regions were defined for estimating the 7-day low-flow frequency statistics. The explicit explanatory variables in the regression equations include total drainage area and the mapped streamflow-variability index measured from a revised statewide coverage of this characteristic. The percentage of the station low-flow statistics correctly classified as zero or nonzero by use of the logistic-regression equations ranged from 87.5 to 93.8 percent. The average standard errors of prediction of the weighted-least-squares regression equations ranged from 108 to 226 percent. The 30Q2 regression equations have the smallest standard errors of prediction, and the 7Q20 regression equations have the largest standard errors of prediction. The regression equations are applicable only to stream sites with low flows unaffected by regulation from reservoirs and local diversions of flow and to drainage basins in specified ranges of basin characteristics. Caution is advised when applying the equations for basins with characteristics near the applicable limits and for basins with karst drainage features.

[Hyperspectral Estimation of Apple Tree Canopy LAI Based on SVM and RF Regression].

PubMed

Han, Zhao-ying; Zhu, Xi-cun; Fang, Xian-yi; Wang, Zhuo-yuan; Wang, Ling; Zhao, Geng-Xing; Jiang, Yuan-mao

2016-03-01

Leaf area index (LAI) is the dynamic index of crop population size. Hyperspectral technology can be used to estimate apple canopy LAI rapidly and nondestructively. It can be provide a reference for monitoring the tree growing and yield estimation. The Red Fuji apple trees of full bearing fruit are the researching objects. Ninety apple trees canopies spectral reflectance and LAI values were measured by the ASD Fieldspec3 spectrometer and LAI-2200 in thirty orchards in constant two years in Qixia research area of Shandong Province. The optimal vegetation indices were selected by the method of correlation analysis of the original spectral reflectance and vegetation indices. The models of predicting the LAI were built with the multivariate regression analysis method of support vector machine (SVM) and random forest (RF). The new vegetation indices, GNDVI527, ND-VI676, RVI682, FD-NVI656 and GRVI517 and the previous two main vegetation indices, NDVI670 and NDVI705, are in accordance with LAI. In the RF regression model, the calibration set decision coefficient C-R2 of 0.920 and validation set decision coefficient V-R2 of 0.889 are higher than the SVM regression model by 0.045 and 0.033 respectively. The root mean square error of calibration set C-RMSE of 0.249, the root mean square error validation set V-RMSE of 0.236 are lower than that of the SVM regression model by 0.054 and 0.058 respectively. Relative analysis of calibrating error C-RPD and relative analysis of validation set V-RPD reached 3.363 and 2.520, 0.598 and 0.262, respectively, which were higher than the SVM regression model. The measured and predicted the scatterplot trend line slope of the calibration set and validation set C-S and V-S are close to 1. The estimation result of RF regression model is better than that of the SVM. RF regression model can be used to estimate the LAI of red Fuji apple trees in full fruit period.

Methods for estimating magnitude and frequency of 1-, 3-, 7-, 15-, and 30-day flood-duration flows in Arizona

USGS Publications Warehouse

Kennedy, Jeffrey R.; Paretti, Nicholas V.; Veilleux, Andrea G.

2014-01-01

Regression equations, which allow predictions of n-day flood-duration flows for selected annual exceedance probabilities at ungaged sites, were developed using generalized least-squares regression and flood-duration flow frequency estimates at 56 streamgaging stations within a single, relatively uniform physiographic region in the central part of Arizona, between the Colorado Plateau and Basin and Range Province, called the Transition Zone. Drainage area explained most of the variation in the n-day flood-duration annual exceedance probabilities, but mean annual precipitation and mean elevation were also significant variables in the regression models. Standard error of prediction for the regression equations varies from 28 to 53 percent and generally decreases with increasing n-day duration. Outside the Transition Zone there are insufficient streamgaging stations to develop regression equations, but flood-duration flow frequency estimates are presented at select streamgaging stations.

Estimation of Finger Joint Angles Based on Electromechanical Sensing of Wrist Shape.

PubMed

Kawaguchi, Junki; Yoshimoto, Shunsuke; Kuroda, Yoshihiro; Oshiro, Osamu

2017-09-01

An approach to finger motion capture that places fewer restrictions on the usage environment and actions of the user is an important research topic in biomechanics and human-computer interaction. We proposed a system that electrically detects finger motion from the associated deformation of the wrist and estimates the finger joint angles using multiple regression models. A wrist-mounted sensing device with 16 electrodes detects deformation of the wrist from changes in electrical contact resistance at the skin. In this study, we experimentally investigated the accuracy of finger joint angle estimation, the adequacy of two multiple regression models, and the resolution of the estimation of total finger joint angles. In experiments, both the finger joint angles and the system output voltage were recorded as subjects performed flexion/extension of the fingers. These data were used for calibration using the least-squares method. The system was found to be capable of estimating the total finger joint angle with a root-mean-square error of 29-34 degrees. A multiple regression model with a second-order polynomial basis function was shown to be suitable for the estimation of all total finger joint angles, but not those of the thumb.

An Epidemiology Primer: Bridging the Gap between Epidemiology and Psychology.

DTIC Science & Technology

1981-07-01

to the methods traditionally used in the field of psychology , The intent of this report is to describe some of these methods and explain the. in a...Hypotheses are formulated and tested in much the ame manmer and chi-square, regression, correLation, and analyses of variance are commonly employed in...etudies of morb~idity and mortality. It elsa we fu that epidemiologic studies employ rat"s and measures which, although sldm see in psychology , are

Nonlinear Constitutive Modeling of Piezoelectric Ceramics

NASA Astrophysics Data System (ADS)

Xu, Jia; Li, Chao; Wang, Haibo; Zhu, Zhiwen

2017-12-01

Nonlinear constitutive modeling of piezoelectric ceramics is discussed in this paper. Van der Pol item is introduced to explain the simple hysteretic curve. Improved nonlinear difference items are used to interpret the hysteresis phenomena of piezoelectric ceramics. The fitting effect of the model on experimental data is proved by the partial least-square regression method. The results show that this method can describe the real curve well. The results of this paper are helpful to piezoelectric ceramics constitutive modeling.

Determination of suitable drying curve model for bread moisture loss during baking

NASA Astrophysics Data System (ADS)

Soleimani Pour-Damanab, A. R.; Jafary, A.; Rafiee, S.

2013-03-01

This study presents mathematical modelling of bread moisture loss or drying during baking in a conventional bread baking process. In order to estimate and select the appropriate moisture loss curve equation, 11 different models, semi-theoretical and empirical, were applied to the experimental data and compared according to their correlation coefficients, chi-squared test and root mean square error which were predicted by nonlinear regression analysis. Consequently, of all the drying models, a Page model was selected as the best one, according to the correlation coefficients, chi-squared test, and root mean square error values and its simplicity. Mean absolute estimation error of the proposed model by linear regression analysis for natural and forced convection modes was 2.43, 4.74%, respectively.

Evaluation of fuzzy inference systems using fuzzy least squares

NASA Technical Reports Server (NTRS)

Barone, Joseph M.

1992-01-01

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

Analysis of spreadable cheese by Raman spectroscopy and chemometric tools.

PubMed

Oliveira, Kamila de Sá; Callegaro, Layce de Souza; Stephani, Rodrigo; Almeida, Mariana Ramos; de Oliveira, Luiz Fernando Cappa

2016-03-01

In this work, FT-Raman spectroscopy was explored to evaluate spreadable cheese samples. A partial least squares discriminant analysis was employed to identify the spreadable cheese samples containing starch. To build the models, two types of samples were used: commercial samples and samples manufactured in local industries. The method of supervised classification PLS-DA was employed to classify the samples as adulterated or without starch. Multivariate regression was performed using the partial least squares method to quantify the starch in the spreadable cheese. The limit of detection obtained for the model was 0.34% (w/w) and the limit of quantification was 1.14% (w/w). The reliability of the models was evaluated by determining the confidence interval, which was calculated using the bootstrap re-sampling technique. The results show that the classification models can be used to complement classical analysis and as screening methods. Copyright © 2015 Elsevier Ltd. All rights reserved.

Rapid and simultaneous analysis of five alkaloids in four parts of Coptidis Rhizoma by near-infrared spectroscopy

NASA Astrophysics Data System (ADS)

Jintao, Xue; Yufei, Liu; Liming, Ye; Chunyan, Li; Quanwei, Yang; Weiying, Wang; Yun, Jing; Minxiang, Zhang; Peng, Li

2018-01-01

Near-Infrared Spectroscopy (NIRS) was first used to develop a method for rapid and simultaneous determination of 5 active alkaloids (berberine, coptisine, palmatine, epiberberine and jatrorrhizine) in 4 parts (rhizome, fibrous root, stem and leaf) of Coptidis Rhizoma. A total of 100 samples from 4 main places of origin were collected and studied. With HPLC analysis values as calibration reference, the quantitative analysis of 5 marker components was performed by two different modeling methods, partial least-squares (PLS) regression as linear regression and artificial neural networks (ANN) as non-linear regression. The results indicated that the 2 types of models established were robust, accurate and repeatable for five active alkaloids, and the ANN models was more suitable for the determination of berberine, coptisine and palmatine while the PLS model was more suitable for the analysis of epiberberine and jatrorrhizine. The performance of the optimal models was achieved as follows: the correlation coefficient (R) for berberine, coptisine, palmatine, epiberberine and jatrorrhizine was 0.9958, 0.9956, 0.9959, 0.9963 and 0.9923, respectively; the root mean square error of validation (RMSEP) was 0.5093, 0.0578, 0.0443, 0.0563 and 0.0090, respectively. Furthermore, for the comprehensive exploitation and utilization of plant resource of Coptidis Rhizoma, the established NIR models were used to analysis the content of 5 active alkaloids in 4 parts of Coptidis Rhizoma and 4 main origin of places. This work demonstrated that NIRS may be a promising method as routine screening for off-line fast analysis or on-line quality assessment of traditional Chinese medicine (TCM).

Gender and Race Are Significant Determinants of Students' Food Choices on a College Campus

ERIC Educational Resources Information Center

Boek, Stacey; Bianco-Simeral, Stephanie; Chan, Kenny; Goto, Keiko

2012-01-01

Objective: To examine the roles of gender and race in students' determinants of food choices on a college campus. Methods: A total of 405 college students participated in a survey entitled "Campus Food: You Tell Us!" Chi-square and logistic regression were used to examine associations between demographics and food choice determinants. Results:…

The Associations between Health Literacy, Reasons for Seeking Health Information, and Information Sources Utilized by Taiwanese Adults

ERIC Educational Resources Information Center

Wei, Mi-Hsiu

2014-01-01

Objective: To determine the associations between health literacy, the reasons for seeking health information, and the information sources utilized by Taiwanese adults. Method: A cross-sectional survey of 752 adults residing in rural and urban areas of Taiwan was conducted via questionnaires. Chi-squared tests and logistic regression were used for…

Dissociation in Middle Childhood among Foster Children with Early Maltreatment Experiences

ERIC Educational Resources Information Center

Hulette, Annmarie C.; Freyd, Jennifer J.; Fisher, Philip A.

2011-01-01

Objective: This study examined levels of dissociation in school-aged foster children who had been maltreated before age 5. Method: Data were collected from 118 children (age in years: M=9.34, SD=1.02) and their caregivers. Chi-Square and ANOVA were used to compare foster children (n=67) to community comparison children (n=51). Regression analyses…

Calibration of volume and component biomass equations for Douglas-fir and lodgepole pine in Western Oregon forests

Treesearch

Krishna P. Poudel; Temesgen Hailemariam

2016-01-01

Using data from destructively sampled Douglas-fir and lodgepole pine trees, we evaluated the performance of regional volume and component biomass equations in terms of bias and RMSE. The volume and component biomass equations were calibrated using three different adjustment methods that used: (a) a correction factor based on ordinary least square regression through...

Developing a NIR multispectral imaging for prediction and visualization of peanut protein content using variable selection algorithms

NASA Astrophysics Data System (ADS)

Cheng, Jun-Hu; Jin, Huali; Liu, Zhiwei

2018-01-01

The feasibility of developing a multispectral imaging method using important wavelengths from hyperspectral images selected by genetic algorithm (GA), successive projection algorithm (SPA) and regression coefficient (RC) methods for modeling and predicting protein content in peanut kernel was investigated for the first time. Partial least squares regression (PLSR) calibration model was established between the spectral data from the selected optimal wavelengths and the reference measured protein content ranged from 23.46% to 28.43%. The RC-PLSR model established using eight key wavelengths (1153, 1567, 1972, 2143, 2288, 2339, 2389 and 2446 nm) showed the best predictive results with the coefficient of determination of prediction (R2P) of 0.901, and root mean square error of prediction (RMSEP) of 0.108 and residual predictive deviation (RPD) of 2.32. Based on the obtained best model and image processing algorithms, the distribution maps of protein content were generated. The overall results of this study indicated that developing a rapid and online multispectral imaging system using the feature wavelengths and PLSR analysis is potential and feasible for determination of the protein content in peanut kernels.

Rapid quantification of casein in skim milk using Fourier transform infrared spectroscopy, enzymatic perturbation, and multiway partial least squares regression: Monitoring chymosin at work.

PubMed

Baum, A; Hansen, P W; Nørgaard, L; Sørensen, John; Mikkelsen, J D

2016-08-01

In this study, we introduce enzymatic perturbation combined with Fourier transform infrared (FTIR) spectroscopy as a concept for quantifying casein in subcritical heated skim milk using chemometric multiway analysis. Chymosin is a protease that cleaves specifically caseins. As a result of hydrolysis, all casein proteins clot to form a creamy precipitate, and whey proteins remain in the supernatant. We monitored the cheese-clotting reaction in real time using FTIR and analyzed the resulting evolution profiles to establish calibration models using parallel factor analysis and multiway partial least squares regression. Because we observed casein-specific kinetic changes, the retrieved models were independent of the chemical background matrix and were therefore robust against possible covariance effects. We tested the robustness of the models by spiking the milk solutions with whey, calcium, and cream. This method can be used at different stages in the dairy production chain to ensure the quality of the delivered milk. In particular, the cheese-making industry can benefit from such methods to optimize production control. Copyright © 2016 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Interpreting the Results of Weighted Least-Squares Regression: Caveats for the Statistical Consumer.

ERIC Educational Resources Information Center

Willett, John B.; Singer, Judith D.

In research, data sets often occur in which the variance of the distribution of the dependent variable at given levels of the predictors is a function of the values of the predictors. In this situation, the use of weighted least-squares (WLS) or techniques is required. Weights suitable for use in a WLS regression analysis must be estimated. A…

Using multiple calibration sets to improve the quantitative accuracy of partial least squares (PLS) regression on open-path fourier transform infrared (OP/FT-IR) spectra of ammonia over wide concentration ranges

USDA-ARS?s Scientific Manuscript database

A technique of using multiple calibration sets in partial least squares regression (PLS) was proposed to improve the quantitative determination of ammonia from open-path Fourier transform infrared spectra. The spectra were measured near animal farms, and the path-integrated concentration of ammonia...

Principal Covariates Clusterwise Regression (PCCR): Accounting for Multicollinearity and Population Heterogeneity in Hierarchically Organized Data.

PubMed

Wilderjans, Tom Frans; Vande Gaer, Eva; Kiers, Henk A L; Van Mechelen, Iven; Ceulemans, Eva

2017-03-01

In the behavioral sciences, many research questions pertain to a regression problem in that one wants to predict a criterion on the basis of a number of predictors. Although in many cases, ordinary least squares regression will suffice, sometimes the prediction problem is more challenging, for three reasons: first, multiple highly collinear predictors can be available, making it difficult to grasp their mutual relations as well as their relations to the criterion. In that case, it may be very useful to reduce the predictors to a few summary variables, on which one regresses the criterion and which at the same time yields insight into the predictor structure. Second, the population under study may consist of a few unknown subgroups that are characterized by different regression models. Third, the obtained data are often hierarchically structured, with for instance, observations being nested into persons or participants within groups or countries. Although some methods have been developed that partially meet these challenges (i.e., principal covariates regression (PCovR), clusterwise regression (CR), and structural equation models), none of these methods adequately deals with all of them simultaneously. To fill this gap, we propose the principal covariates clusterwise regression (PCCR) method, which combines the key idea's behind PCovR (de Jong & Kiers in Chemom Intell Lab Syst 14(1-3):155-164, 1992) and CR (Späth in Computing 22(4):367-373, 1979). The PCCR method is validated by means of a simulation study and by applying it to cross-cultural data regarding satisfaction with life.

[Spatial interpolation of soil organic matter using regression Kriging and geographically weighted regression Kriging].

PubMed

Yang, Shun-hua; Zhang, Hai-tao; Guo, Long; Ren, Yan

2015-06-01

Relative elevation and stream power index were selected as auxiliary variables based on correlation analysis for mapping soil organic matter. Geographically weighted regression Kriging (GWRK) and regression Kriging (RK) were used for spatial interpolation of soil organic matter and compared with ordinary Kriging (OK), which acts as a control. The results indicated that soil or- ganic matter was significantly positively correlated with relative elevation whilst it had a significantly negative correlation with stream power index. Semivariance analysis showed that both soil organic matter content and its residuals (including ordinary least square regression residual and GWR resi- dual) had strong spatial autocorrelation. Interpolation accuracies by different methods were esti- mated based on a data set of 98 validation samples. Results showed that the mean error (ME), mean absolute error (MAE) and root mean square error (RMSE) of RK were respectively 39.2%, 17.7% and 20.6% lower than the corresponding values of OK, with a relative-improvement (RI) of 20.63. GWRK showed a similar tendency, having its ME, MAE and RMSE to be respectively 60.6%, 23.7% and 27.6% lower than those of OK, with a RI of 59.79. Therefore, both RK and GWRK significantly improved the accuracy of OK interpolation of soil organic matter due to their in- corporation of auxiliary variables. In addition, GWRK performed obviously better than RK did in this study, and its improved performance should be attributed to the consideration of sample spatial locations.

Automated time series forecasting for biosurveillance.

PubMed

Burkom, Howard S; Murphy, Sean Patrick; Shmueli, Galit

2007-09-30

For robust detection performance, traditional control chart monitoring for biosurveillance is based on input data free of trends, day-of-week effects, and other systematic behaviour. Time series forecasting methods may be used to remove this behaviour by subtracting forecasts from observations to form residuals for algorithmic input. We describe three forecast methods and compare their predictive accuracy on each of 16 authentic syndromic data streams. The methods are (1) a non-adaptive regression model using a long historical baseline, (2) an adaptive regression model with a shorter, sliding baseline, and (3) the Holt-Winters method for generalized exponential smoothing. Criteria for comparing the forecasts were the root-mean-square error, the median absolute per cent error (MedAPE), and the median absolute deviation. The median-based criteria showed best overall performance for the Holt-Winters method. The MedAPE measures over the 16 test series averaged 16.5, 11.6, and 9.7 for the non-adaptive regression, adaptive regression, and Holt-Winters methods, respectively. The non-adaptive regression forecasts were degraded by changes in the data behaviour in the fixed baseline period used to compute model coefficients. The mean-based criterion was less conclusive because of the effects of poor forecasts on a small number of calendar holidays. The Holt-Winters method was also most effective at removing serial autocorrelation, with most 1-day-lag autocorrelation coefficients below 0.15. The forecast methods were compared without tuning them to the behaviour of individual series. We achieved improved predictions with such tuning of the Holt-Winters method, but practical use of such improvements for routine surveillance will require reliable data classification methods.

Near-infrared Spectroscopy as a Process Analytical Technology Tool for Monitoring the Parching Process of Traditional Chinese Medicine Based on Two Kinds of Chemical Indicators.

PubMed

Li, Kaiyue; Wang, Weiying; Liu, Yanping; Jiang, Su; Huang, Guo; Ye, Liming

2017-01-01

The active ingredients and thus pharmacological efficacy of traditional Chinese medicine (TCM) at different degrees of parching process vary greatly. Near-infrared spectroscopy (NIR) was used to develop a new method for rapid online analysis of TCM parching process, using two kinds of chemical indicators (5-(hydroxymethyl) furfural [5-HMF] content and 420 nm absorbance) as reference values which were obviously observed and changed in most TCM parching process. Three representative TCMs, Areca ( Areca catechu L.), Malt ( Hordeum Vulgare L.), and Hawthorn ( Crataegus pinnatifida Bge.), were used in this study. With partial least squares regression, calibration models of NIR were generated based on two kinds of reference values, i.e. 5-HMF contents measured by high-performance liquid chromatography (HPLC) and 420 nm absorbance measured by ultraviolet-visible spectroscopy (UV/Vis), respectively. In the optimized models for 5-HMF, the root mean square errors of prediction (RMSEP) for Areca, Malt, and Hawthorn was 0.0192, 0.0301, and 0.2600 and correlation coefficients ( R cal ) were 99.86%, 99.88%, and 99.88%, respectively. Moreover, in the optimized models using 420 nm absorbance as reference values, the RMSEP for Areca, Malt, and Hawthorn was 0.0229, 0.0096, and 0.0409 and R cal were 99.69%, 99.81%, and 99.62%, respectively. NIR models with 5-HMF content and 420 nm absorbance as reference values can rapidly and effectively identify three kinds of TCM in different parching processes. This method has great promise to replace current subjective color judgment and time-consuming HPLC or UV/Vis methods and is suitable for rapid online analysis and quality control in TCM industrial manufacturing process. Near-infrared spectroscopy.(NIR) was used to develop a new method for online analysis of traditional Chinese medicine.(TCM) parching processCalibration and validation models of Areca, Malt, and Hawthorn were generated by partial least squares regression using 5.(hydroxymethyl) furfural contents and 420.nm absorbance as reference values, respectively, which were main indicator components during parching process of most TCMThe established NIR models of three TCMs had low root mean square errors of prediction and high correlation coefficientsThe NIR method has great promise for use in TCM industrial manufacturing processes for rapid online analysis and quality control. Abbreviations used: NIR: Near-infrared Spectroscopy; TCM: Traditional Chinese medicine; Areca: Areca catechu L.; Hawthorn: Crataegus pinnatifida Bge.; Malt: Hordeum vulgare L.; 5-HMF: 5-(hydroxymethyl) furfural; PLS: Partial least squares; D: Dimension faction; SLS: Straight line subtraction, MSC: Multiplicative scatter correction; VN: Vector normalization; RMSECV: Root mean square errors of cross-validation; RMSEP: Root mean square errors of validation; R cal : Correlation coefficients; RPD: Residual predictive deviation; PAT: Process analytical technology; FDA: Food and Drug Administration; ICH: International Conference on Harmonization of Technical Requirements for Registration of Pharmaceuticals for Human Use.

Efficient Robust Regression via Two-Stage Generalized Empirical Likelihood

PubMed Central

Bondell, Howard D.; Stefanski, Leonard A.

2013-01-01

Large- and finite-sample efficiency and resistance to outliers are the key goals of robust statistics. Although often not simultaneously attainable, we develop and study a linear regression estimator that comes close. Efficiency obtains from the estimator’s close connection to generalized empirical likelihood, and its favorable robustness properties are obtained by constraining the associated sum of (weighted) squared residuals. We prove maximum attainable finite-sample replacement breakdown point, and full asymptotic efficiency for normal errors. Simulation evidence shows that compared to existing robust regression estimators, the new estimator has relatively high efficiency for small sample sizes, and comparable outlier resistance. The estimator is further illustrated and compared to existing methods via application to a real data set with purported outliers. PMID:23976805

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

PubMed

Bettencourt da Silva, Ricardo J N

2016-02-01

Instrumental methods of analysis are used to define the price of goods, the compliance of products with a regulation, or the outcome of fundamental or applied research. These methods can only play their role properly if reported information is objective and their quality is fit for the intended use. If measurement results are reported with an adequately small measurement uncertainty both of these goals are achieved. The evaluation of the measurement uncertainty can be performed by the bottom-up approach, that involves a detailed description of the measurement process, or using a pragmatic top-down approach that quantify major uncertainty components from global performance data. The bottom-up approach is not so frequently used due to the need to master the quantification of individual components responsible for random and systematic effects that affect measurement results. This work presents a tutorial that can be easily used by non-experts in the accurate evaluation of the measurement uncertainty of instrumental methods of analysis calibrated using least-squares regressions. The tutorial includes the definition of the calibration interval, the assessments of instrumental response homoscedasticity, the definition of calibrators preparation procedure required for least-squares regression model application, the assessment of instrumental response linearity and the evaluation of measurement uncertainty. The developed measurement model is only applicable in calibration ranges where signal precision is constant. A MS-Excel file is made available to allow the easy application of the tutorial. This tool can be useful for cases where top-down approaches cannot produce results with adequately low measurement uncertainty. An example of the application of this tool to the determination of nitrate in water by ion chromatography is presented. Copyright © 2015 Elsevier B.V. All rights reserved.

Simultaneous determination of estrogens (ethinylestradiol and norgestimate) concentrations in human and bovine serum albumin by use of fluorescence spectroscopy and multivariate regression analysis.

PubMed

Hordge, LaQuana N; McDaniel, Kiara L; Jones, Derick D; Fakayode, Sayo O

2016-05-15

The endocrine disruption property of estrogens necessitates the immediate need for effective monitoring and development of analytical protocols for their analyses in biological and human specimens. This study explores the first combined utility of a steady-state fluorescence spectroscopy and multivariate partial-least-square (PLS) regression analysis for the simultaneous determination of two estrogens (17α-ethinylestradiol (EE) and norgestimate (NOR)) concentrations in bovine serum albumin (BSA) and human serum albumin (HSA) samples. The influence of EE and NOR concentrations and temperature on the emission spectra of EE-HSA EE-BSA, NOR-HSA, and NOR-BSA complexes was also investigated. The binding of EE with HSA and BSA resulted in increase in emission characteristics of HSA and BSA and a significant blue spectra shift. In contrast, the interaction of NOR with HSA and BSA quenched the emission characteristics of HSA and BSA. The observed emission spectral shifts preclude the effective use of traditional univariate regression analysis of fluorescent data for the determination of EE and NOR concentrations in HSA and BSA samples. Multivariate partial-least-squares (PLS) regression analysis was utilized to correlate the changes in emission spectra with EE and NOR concentrations in HSA and BSA samples. The figures-of-merit of the developed PLS regression models were excellent, with limits of detection as low as 1.6×10(-8) M for EE and 2.4×10(-7) M for NOR and good linearity (R(2)>0.994985). The PLS models correctly predicted EE and NOR concentrations in independent validation HSA and BSA samples with a root-mean-square-percent-relative-error (RMS%RE) of less than 6.0% at physiological condition. On the contrary, the use of univariate regression resulted in poor predictions of EE and NOR in HSA and BSA samples, with RMS%RE larger than 40% at physiological conditions. High accuracy, low sensitivity, simplicity, low-cost with no prior analyte extraction or separation required makes this method promising, compelling, and attractive alternative for the rapid determination of estrogen concentrations in biomedical and biological specimens, pharmaceuticals, or environmental samples. Published by Elsevier B.V.

Quantitative Analysis of Single and Mix Food Antiseptics Basing on SERS Spectra with PLSR Method

NASA Astrophysics Data System (ADS)

Hou, Mengjing; Huang, Yu; Ma, Lingwei; Zhang, Zhengjun

2016-06-01

Usage and dosage of food antiseptics are very concerned due to their decisive influence in food safety. Surface-enhanced Raman scattering (SERS) effect was employed in this research to realize trace potassium sorbate (PS) and sodium benzoate (SB) detection. HfO2 ultrathin film-coated Ag NR array was fabricated as SERS substrate. Protected by HfO2 film, the SERS substrate possesses good acid resistance, which enables it to be applicable in acidic environment where PS and SB work. Regression relationship between SERS spectra of 0.3~10 mg/L PS solution and their concentration was calibrated by partial least squares regression (PLSR) method, and the concentration prediction performance was quite satisfactory. Furthermore, mixture solution of PS and SB was also quantitatively analyzed by PLSR method. Spectrum data of characteristic peak sections corresponding to PS and SB was used to establish the regression models of these two solutes, respectively, and their concentrations were determined accurately despite their characteristic peak sections overlapping. It is possible that the unique modeling process of PLSR method prevented the overlapped Raman signal from reducing the model accuracy.

Radiomorphometric analysis of frontal sinus for sex determination.

PubMed

Verma, Saumya; Mahima, V G; Patil, Karthikeya

2014-09-01

Sex determination of unknown individuals carries crucial significance in forensic research, in cases where fragments of skull persist with no likelihood of identification based on dental arch. In these instances sex determination becomes important to rule out certain number of possibilities instantly and helps in establishing a biological profile of human remains. The aim of the study is to evaluate a mathematical method based on logistic regression analysis capable of ascertaining the sex of individuals in the South Indian population. The study was conducted in the department of Oral Medicine and Radiology. The right and left areas, maximum height, width of frontal sinus were determined in 100 Caldwell views of 50 women and 50 men aged 20 years and above, with the help of Vernier callipers and a square grid with 1 square measuring 1mm(2) in area. Student's t-test, logistic regression analysis. The mean values of variables were greater in men, based on Student's t-test at 5% level of significance. The mathematical model based on logistic regression analysis gave percentage agreement of total area to correctly predict the female gender as 55.2%, of right area as 60.9% and of left area as 55.2%. The areas of the frontal sinus and the logistic regression proved to be unreliable in sex determination. (Logit = 0.924 - 0.00217 × right area).

A fast and direct spectrophotometric method for the simultaneous determination of methyl paraben and hydroquinone in cosmetic products using successive projections algorithm.

PubMed

Esteki, M; Nouroozi, S; Shahsavari, Z

2016-02-01

To develop a simple and efficient spectrophotometric technique combined with chemometrics for the simultaneous determination of methyl paraben (MP) and hydroquinone (HQ) in cosmetic products, and specifically, to: (i) evaluate the potential use of successive projections algorithm (SPA) to derivative spectrophotometric data in order to provide sufficient accuracy and model robustness and (ii) determine MP and HQ concentration in cosmetics without tedious pre-treatments such as derivatization or extraction techniques which are time-consuming and require hazardous solvents. The absorption spectra were measured in the wavelength range of 200-350 nm. Prior to performing chemometric models, the original and first-derivative absorption spectra of binary mixtures were used as calibration matrices. Variable selected by successive projections algorithm was used to obtain multiple linear regression (MLR) models based on a small subset of wavelengths. The number of wavelengths and the starting vector were optimized, and the comparison of the root mean square error of calibration (RMSEC) and cross-validation (RMSECV) was applied to select effective wavelengths with the least collinearity and redundancy. Principal component regression (PCR) and partial least squares (PLS) were also developed for comparison. The concentrations of the calibration matrix ranged from 0.1 to 20 μg mL(-1) for MP, and from 0.1 to 25 μg mL(-1) for HQ. The constructed models were tested on an external validation data set and finally cosmetic samples. The results indicated that successive projections algorithm-multiple linear regression (SPA-MLR), applied on the first-derivative spectra, achieved the optimal performance for two compounds when compared with the full-spectrum PCR and PLS. The root mean square error of prediction (RMSEP) was 0.083, 0.314 for MP and HQ, respectively. To verify the accuracy of the proposed method, a recovery study on real cosmetic samples was carried out with satisfactory results (84-112%). The proposed method, which is an environmentally friendly approach, using minimum amount of solvent, is a simple, fast and low-cost analysis method that can provide high accuracy and robust models. The suggested method does not need any complex extraction procedure which is time-consuming and requires hazardous solvents. © 2015 Society of Cosmetic Scientists and the Société Française de Cosmétologie.

Fourier transform infrared reflectance spectra of latent fingerprints: a biometric gauge for the age of an individual.

PubMed

Hemmila, April; McGill, Jim; Ritter, David

2008-03-01

To determine if changes in fingerprint infrared spectra linear with age can be found, partial least squares (PLS1) regression of 155 fingerprint infrared spectra against the person's age was constructed. The regression produced a linear model of age as a function of spectrum with a root mean square error of calibration of less than 4 years, showing an inflection at about 25 years of age. The spectral ranges emphasized by the regression do not correspond to the highest concentration constituents of the fingerprints. Separate linear regression models for old and young people can be constructed with even more statistical rigor. The success of the regression demonstrates that a combination of constituents can be found that changes linearly with age, with a significant shift around puberty.

Analyzing industrial energy use through ordinary least squares regression models

NASA Astrophysics Data System (ADS)

Golden, Allyson Katherine

Extensive research has been performed using regression analysis and calibrated simulations to create baseline energy consumption models for residential buildings and commercial institutions. However, few attempts have been made to discuss the applicability of these methodologies to establish baseline energy consumption models for industrial manufacturing facilities. In the few studies of industrial facilities, the presented linear change-point and degree-day regression analyses illustrate ideal cases. It follows that there is a need in the established literature to discuss the methodologies and to determine their applicability for establishing baseline energy consumption models of industrial manufacturing facilities. The thesis determines the effectiveness of simple inverse linear statistical regression models when establishing baseline energy consumption models for industrial manufacturing facilities. Ordinary least squares change-point and degree-day regression methods are used to create baseline energy consumption models for nine different case studies of industrial manufacturing facilities located in the southeastern United States. The influence of ambient dry-bulb temperature and production on total facility energy consumption is observed. The energy consumption behavior of industrial manufacturing facilities is only sometimes sufficiently explained by temperature, production, or a combination of the two variables. This thesis also provides methods for generating baseline energy models that are straightforward and accessible to anyone in the industrial manufacturing community. The methods outlined in this thesis may be easily replicated by anyone that possesses basic spreadsheet software and general knowledge of the relationship between energy consumption and weather, production, or other influential variables. With the help of simple inverse linear regression models, industrial manufacturing facilities may better understand their energy consumption and production behavior, and identify opportunities for energy and cost savings. This thesis study also utilizes change-point and degree-day baseline energy models to disaggregate facility annual energy consumption into separate industrial end-user categories. The baseline energy model provides a suitable and economical alternative to sub-metering individual manufacturing equipment. One case study describes the conjoined use of baseline energy models and facility information gathered during a one-day onsite visit to perform an end-point energy analysis of an injection molding facility conducted by the Alabama Industrial Assessment Center. Applying baseline regression model results to the end-point energy analysis allowed the AIAC to better approximate the annual energy consumption of the facility's HVAC system.

Analysis of Learning Curve Fitting Techniques.

DTIC Science & Technology

1987-09-01

1986. 15. Neter, John and others. Applied Linear Regression Models. Homewood IL: Irwin, 19-33. 16. SAS User’s Guide: Basics, Version 5 Edition. SAS... Linear Regression Techniques (15:23-52). Random errors are assumed to be normally distributed when using -# ordinary least-squares, according to Johnston...lot estimated by the improvement curve formula. For a more detailed explanation of the ordinary least-squares technique, see Neter, et. al., Applied

Rapid detection of talcum powder in tea using FT-IR spectroscopy coupled with chemometrics

PubMed Central

Li, Xiaoli; Zhang, Yuying; He, Yong

2016-01-01

This paper investigated the feasibility of Fourier transform infrared transmission (FT-IR) spectroscopy to detect talcum powder illegally added in tea based on chemometric methods. Firstly, 210 samples of tea powder with 13 dose levels of talcum powder were prepared for FT-IR spectra acquirement. In order to highlight the slight variations in FT-IR spectra, smoothing, normalize and standard normal variate (SNV) were employed to preprocess the raw spectra. Among them, SNV preprocessing had the best performance with high correlation of prediction (RP = 0.948) and low root mean square error of prediction (RMSEP = 0.108) of partial least squares (PLS) model. Then 18 characteristic wavenumbers were selected based on a hybrid of backward interval partial least squares (biPLS) regression, competitive adaptive reweighted sampling (CARS) algorithm and successive projections algorithm (SPA). These characteristic wavenumbers only accounted for 0.64% of the full wavenumbers. Following that, 18 characteristic wavenumbers were used to build linear and nonlinear determination models by PLS regression and extreme learning machine (ELM), respectively. The optimal model with RP = 0.963 and RMSEP = 0.137 was achieved by ELM algorithm. These results demonstrated that FT-IR spectroscopy with chemometrics could be used successfully to detect talcum powder in tea. PMID:27468701

Methods for estimating annual exceedance-probability streamflows for streams in Kansas based on data through water year 2015

USGS Publications Warehouse

Painter, Colin C.; Heimann, David C.; Lanning-Rush, Jennifer L.

2017-08-14

A study was done by the U.S. Geological Survey in cooperation with the Kansas Department of Transportation and the Federal Emergency Management Agency to develop regression models to estimate peak streamflows of annual exceedance probabilities of 50, 20, 10, 4, 2, 1, 0.5, and 0.2 percent at ungaged locations in Kansas. Peak streamflow frequency statistics from selected streamgages were related to contributing drainage area and average precipitation using generalized least-squares regression analysis. The peak streamflow statistics were derived from 151 streamgages with at least 25 years of streamflow data through 2015. The developed equations can be used to predict peak streamflow magnitude and frequency within two hydrologic regions that were defined based on the effects of irrigation. The equations developed in this report are applicable to streams in Kansas that are not substantially affected by regulation, surface-water diversions, or urbanization. The equations are intended for use for streams with contributing drainage areas ranging from 0.17 to 14,901 square miles in the nonirrigation effects region and, 1.02 to 3,555 square miles in the irrigation-affected region, corresponding to the range of drainage areas of the streamgages used in the development of the regional equations.

Prediction of valid acidity in intact apples with Fourier transform near infrared spectroscopy.

PubMed

Liu, Yan-De; Ying, Yi-Bin; Fu, Xia-Ping

2005-03-01

To develop nondestructive acidity prediction for intact Fuji apples, the potential of Fourier transform near infrared (FT-NIR) method with fiber optics in interactance mode was investigated. Interactance in the 800 nm to 2619 nm region was measured for intact apples, harvested from early to late maturity stages. Spectral data were analyzed by two multivariate calibration techniques including partial least squares (PLS) and principal component regression (PCR) methods. A total of 120 Fuji apples were tested and 80 of them were used to form a calibration data set. The influences of different data preprocessing and spectra treatments were also quantified. Calibration models based on smoothing spectra were slightly worse than that based on derivative spectra, and the best result was obtained when the segment length was 5 nm and the gap size was 10 points. Depending on data preprocessing and PLS method, the best prediction model yielded correlation coefficient of determination (r2) of 0.759, low root mean square error of prediction (RMSEP) of 0.0677, low root mean square error of calibration (RMSEC) of 0.0562. The results indicated the feasibility of FT-NIR spectral analysis for predicting apple valid acidity in a nondestructive way.

Prediction of valid acidity in intact apples with Fourier transform near infrared spectroscopy*

PubMed Central

Liu, Yan-de; Ying, Yi-bin; Fu, Xia-ping

2005-01-01

To develop nondestructive acidity prediction for intact Fuji apples, the potential of Fourier transform near infrared (FT-NIR) method with fiber optics in interactance mode was investigated. Interactance in the 800 nm to 2619 nm region was measured for intact apples, harvested from early to late maturity stages. Spectral data were analyzed by two multivariate calibration techniques including partial least squares (PLS) and principal component regression (PCR) methods. A total of 120 Fuji apples were tested and 80 of them were used to form a calibration data set. The influences of different data preprocessing and spectra treatments were also quantified. Calibration models based on smoothing spectra were slightly worse than that based on derivative spectra, and the best result was obtained when the segment length was 5 nm and the gap size was 10 points. Depending on data preprocessing and PLS method, the best prediction model yielded correlation coefficient of determination (r 2) of 0.759, low root mean square error of prediction (RMSEP) of 0.0677, low root mean square error of calibration (RMSEC) of 0.0562. The results indicated the feasibility of FT-NIR spectral analysis for predicting apple valid acidity in a nondestructive way. PMID:15682498

Velocity Curve Analysis of Spectroscopic Binary Stars AI Phe, GM Dra, HD 93917 and V502 Oph by Nonlinear Regression

NASA Astrophysics Data System (ADS)

Karami, K.; Mohebi, R.

2007-08-01

We introduce a new method to derive the orbital parameters of spectroscopic binary stars by nonlinear least squares of (o-c). Using the measured radial velocity data of the four double lined spectroscopic binary systems, AI Phe, GM Dra, HD 93917 and V502 Oph, we derived both the orbital and combined spectroscopic elements of these systems. Our numerical results are in good agreement with the those obtained using the method of Lehmann-Filhé.

Blood proteins analysis by Raman spectroscopy method

NASA Astrophysics Data System (ADS)

Artemyev, D. N.; Bratchenko, I. A.; Khristoforova, Yu. A.; Lykina, A. A.; Myakinin, O. O.; Kuzmina, T. P.; Davydkin, I. L.; Zakharov, V. P.

2016-04-01

This work is devoted to study the possibility of plasma proteins (albumin, globulins) concentration measurement using Raman spectroscopy setup. The blood plasma and whole blood were studied in this research. The obtained Raman spectra showed significant variation of intensities of certain spectral bands 940, 1005, 1330, 1450 and 1650 cm-1 for different protein fractions. Partial least squares regression analysis was used for determination of correlation coefficients. We have shown that the proposed method represents the structure and biochemical composition of major blood proteins.

Combined computational-experimental approach to predict blood-brain barrier (BBB) permeation based on "green" salting-out thin layer chromatography supported by simple molecular descriptors.

PubMed

Ciura, Krzesimir; Belka, Mariusz; Kawczak, Piotr; Bączek, Tomasz; Markuszewski, Michał J; Nowakowska, Joanna

2017-09-05

The objective of this paper is to build QSRR/QSAR model for predicting the blood-brain barrier (BBB) permeability. The obtained models are based on salting-out thin layer chromatography (SOTLC) constants and calculated molecular descriptors. Among chromatographic methods SOTLC was chosen, since the mobile phases are free of organic solvent. As consequences, there are less toxic, and have lower environmental impact compared to classical reserved phases liquid chromatography (RPLC). During the study three stationary phase silica gel, cellulose plates and neutral aluminum oxide were examined. The model set of solutes presents a wide range of log BB values, containing compounds which cross the BBB readily and molecules poorly distributed to the brain including drugs acting on the nervous system as well as peripheral acting drugs. Additionally, the comparison of three regression models: multiple linear regression (MLR), partial least-squares (PLS) and orthogonal partial least squares (OPLS) were performed. The designed QSRR/QSAR models could be useful to predict BBB of systematically synthesized newly compounds in the drug development pipeline and are attractive alternatives of time-consuming and demanding directed methods for log BB measurement. The study also shown that among several regression techniques, significant differences can be obtained in models performance, measured by R 2 and Q 2 , hence it is strongly suggested to evaluate all available options as MLR, PLS and OPLS. Copyright © 2017 Elsevier B.V. All rights reserved.

HPLC and chemometrics-assisted UV-spectroscopy methods for the simultaneous determination of ambroxol and doxycycline in capsule

NASA Astrophysics Data System (ADS)

Hadad, Ghada M.; El-Gindy, Alaa; Mahmoud, Waleed M. M.

2008-08-01

High-performance liquid chromatography (HPLC) and multivariate spectrophotometric methods are described for the simultaneous determination of ambroxol hydrochloride (AM) and doxycycline (DX) in combined pharmaceutical capsules. The chromatographic separation was achieved on reversed-phase C 18 analytical column with a mobile phase consisting of a mixture of 20 mM potassium dihydrogen phosphate, pH 6-acetonitrile in ratio of (1:1, v/v) and UV detection at 245 nm. Also, the resolution has been accomplished by using numerical spectrophotometric methods as classical least squares (CLS), principal component regression (PCR) and partial least squares (PLS-1) applied to the UV spectra of the mixture and graphical spectrophotometric method as first derivative of the ratio spectra ( 1DD) method. Analytical figures of merit (FOM), such as sensitivity, selectivity, analytical sensitivity, limit of quantitation and limit of detection were determined for CLS, PLS-1 and PCR methods. The proposed methods were validated and successfully applied for the analysis of pharmaceutical formulation and laboratory-prepared mixtures containing the two component combination.

HPLC and chemometrics-assisted UV-spectroscopy methods for the simultaneous determination of ambroxol and doxycycline in capsule.

PubMed

Hadad, Ghada M; El-Gindy, Alaa; Mahmoud, Waleed M M

2008-08-01

High-performance liquid chromatography (HPLC) and multivariate spectrophotometric methods are described for the simultaneous determination of ambroxol hydrochloride (AM) and doxycycline (DX) in combined pharmaceutical capsules. The chromatographic separation was achieved on reversed-phase C(18) analytical column with a mobile phase consisting of a mixture of 20mM potassium dihydrogen phosphate, pH 6-acetonitrile in ratio of (1:1, v/v) and UV detection at 245 nm. Also, the resolution has been accomplished by using numerical spectrophotometric methods as classical least squares (CLS), principal component regression (PCR) and partial least squares (PLS-1) applied to the UV spectra of the mixture and graphical spectrophotometric method as first derivative of the ratio spectra ((1)DD) method. Analytical figures of merit (FOM), such as sensitivity, selectivity, analytical sensitivity, limit of quantitation and limit of detection were determined for CLS, PLS-1 and PCR methods. The proposed methods were validated and successfully applied for the analysis of pharmaceutical formulation and laboratory-prepared mixtures containing the two component combination.

Computational intelligence models to predict porosity of tablets using minimum features

PubMed Central

Khalid, Mohammad Hassan; Kazemi, Pezhman; Perez-Gandarillas, Lucia; Michrafy, Abderrahim; Szlęk, Jakub; Jachowicz, Renata; Mendyk, Aleksander

2017-01-01

The effects of different formulations and manufacturing process conditions on the physical properties of a solid dosage form are of importance to the pharmaceutical industry. It is vital to have in-depth understanding of the material properties and governing parameters of its processes in response to different formulations. Understanding the mentioned aspects will allow tighter control of the process, leading to implementation of quality-by-design (QbD) practices. Computational intelligence (CI) offers an opportunity to create empirical models that can be used to describe the system and predict future outcomes in silico. CI models can help explore the behavior of input parameters, unlocking deeper understanding of the system. This research endeavor presents CI models to predict the porosity of tablets created by roll-compacted binary mixtures, which were milled and compacted under systematically varying conditions. CI models were created using tree-based methods, artificial neural networks (ANNs), and symbolic regression trained on an experimental data set and screened using root-mean-square error (RMSE) scores. The experimental data were composed of proportion of microcrystalline cellulose (MCC) (in percentage), granule size fraction (in micrometers), and die compaction force (in kilonewtons) as inputs and porosity as an output. The resulting models show impressive generalization ability, with ANNs (normalized root-mean-square error [NRMSE] =1%) and symbolic regression (NRMSE =4%) as the best-performing methods, also exhibiting reliable predictive behavior when presented with a challenging external validation data set (best achieved symbolic regression: NRMSE =3%). Symbolic regression demonstrates the transition from the black box modeling paradigm to more transparent predictive models. Predictive performance and feature selection behavior of CI models hints at the most important variables within this factor space. PMID:28138223

Computational intelligence models to predict porosity of tablets using minimum features.

PubMed

Khalid, Mohammad Hassan; Kazemi, Pezhman; Perez-Gandarillas, Lucia; Michrafy, Abderrahim; Szlęk, Jakub; Jachowicz, Renata; Mendyk, Aleksander

2017-01-01

The effects of different formulations and manufacturing process conditions on the physical properties of a solid dosage form are of importance to the pharmaceutical industry. It is vital to have in-depth understanding of the material properties and governing parameters of its processes in response to different formulations. Understanding the mentioned aspects will allow tighter control of the process, leading to implementation of quality-by-design (QbD) practices. Computational intelligence (CI) offers an opportunity to create empirical models that can be used to describe the system and predict future outcomes in silico. CI models can help explore the behavior of input parameters, unlocking deeper understanding of the system. This research endeavor presents CI models to predict the porosity of tablets created by roll-compacted binary mixtures, which were milled and compacted under systematically varying conditions. CI models were created using tree-based methods, artificial neural networks (ANNs), and symbolic regression trained on an experimental data set and screened using root-mean-square error (RMSE) scores. The experimental data were composed of proportion of microcrystalline cellulose (MCC) (in percentage), granule size fraction (in micrometers), and die compaction force (in kilonewtons) as inputs and porosity as an output. The resulting models show impressive generalization ability, with ANNs (normalized root-mean-square error [NRMSE] =1%) and symbolic regression (NRMSE =4%) as the best-performing methods, also exhibiting reliable predictive behavior when presented with a challenging external validation data set (best achieved symbolic regression: NRMSE =3%). Symbolic regression demonstrates the transition from the black box modeling paradigm to more transparent predictive models. Predictive performance and feature selection behavior of CI models hints at the most important variables within this factor space.

Plant leaf chlorophyll content retrieval based on a field imaging spectroscopy system.

PubMed

Liu, Bo; Yue, Yue-Min; Li, Ru; Shen, Wen-Jing; Wang, Ke-Lin

2014-10-23

A field imaging spectrometer system (FISS; 380-870 nm and 344 bands) was designed for agriculture applications. In this study, FISS was used to gather spectral information from soybean leaves. The chlorophyll content was retrieved using a multiple linear regression (MLR), partial least squares (PLS) regression and support vector machine (SVM) regression. Our objective was to verify the performance of FISS in a quantitative spectral analysis through the estimation of chlorophyll content and to determine a proper quantitative spectral analysis method for processing FISS data. The results revealed that the derivative reflectance was a more sensitive indicator of chlorophyll content and could extract content information more efficiently than the spectral reflectance, which is more significant for FISS data compared to ASD (analytical spectral devices) data, reducing the corresponding RMSE (root mean squared error) by 3.3%-35.6%. Compared with the spectral features, the regression methods had smaller effects on the retrieval accuracy. A multivariate linear model could be the ideal model to retrieve chlorophyll information with a small number of significant wavelengths used. The smallest RMSE of the chlorophyll content retrieved using FISS data was 0.201 mg/g, a relative reduction of more than 30% compared with the RMSE based on a non-imaging ASD spectrometer, which represents a high estimation accuracy compared with the mean chlorophyll content of the sampled leaves (4.05 mg/g). Our study indicates that FISS could obtain both spectral and spatial detailed information of high quality. Its image-spectrum-in-one merit promotes the good performance of FISS in quantitative spectral analyses, and it can potentially be widely used in the agricultural sector.

Plant Leaf Chlorophyll Content Retrieval Based on a Field Imaging Spectroscopy System

PubMed Central

Liu, Bo; Yue, Yue-Min; Li, Ru; Shen, Wen-Jing; Wang, Ke-Lin

2014-01-01

A field imaging spectrometer system (FISS; 380–870 nm and 344 bands) was designed for agriculture applications. In this study, FISS was used to gather spectral information from soybean leaves. The chlorophyll content was retrieved using a multiple linear regression (MLR), partial least squares (PLS) regression and support vector machine (SVM) regression. Our objective was to verify the performance of FISS in a quantitative spectral analysis through the estimation of chlorophyll content and to determine a proper quantitative spectral analysis method for processing FISS data. The results revealed that the derivative reflectance was a more sensitive indicator of chlorophyll content and could extract content information more efficiently than the spectral reflectance, which is more significant for FISS data compared to ASD (analytical spectral devices) data, reducing the corresponding RMSE (root mean squared error) by 3.3%–35.6%. Compared with the spectral features, the regression methods had smaller effects on the retrieval accuracy. A multivariate linear model could be the ideal model to retrieve chlorophyll information with a small number of significant wavelengths used. The smallest RMSE of the chlorophyll content retrieved using FISS data was 0.201 mg/g, a relative reduction of more than 30% compared with the RMSE based on a non-imaging ASD spectrometer, which represents a high estimation accuracy compared with the mean chlorophyll content of the sampled leaves (4.05 mg/g). Our study indicates that FISS could obtain both spectral and spatial detailed information of high quality. Its image-spectrum-in-one merit promotes the good performance of FISS in quantitative spectral analyses, and it can potentially be widely used in the agricultural sector. PMID:25341439

Hazard Function Estimation with Cause-of-Death Data Missing at Random.

PubMed

Wang, Qihua; Dinse, Gregg E; Liu, Chunling

2012-04-01

Hazard function estimation is an important part of survival analysis. Interest often centers on estimating the hazard function associated with a particular cause of death. We propose three nonparametric kernel estimators for the hazard function, all of which are appropriate when death times are subject to random censorship and censoring indicators can be missing at random. Specifically, we present a regression surrogate estimator, an imputation estimator, and an inverse probability weighted estimator. All three estimators are uniformly strongly consistent and asymptotically normal. We derive asymptotic representations of the mean squared error and the mean integrated squared error for these estimators and we discuss a data-driven bandwidth selection method. A simulation study, conducted to assess finite sample behavior, demonstrates that the proposed hazard estimators perform relatively well. We illustrate our methods with an analysis of some vascular disease data.

Comparison of three chemometrics methods for near-infrared spectra of glucose in the whole blood

NASA Astrophysics Data System (ADS)

Zhang, Hongyan; Ding, Dong; Li, Xin; Chen, Yu; Tang, Yuguo

2005-01-01

Principal Component Regression (PCR), Partial Least Square (PLS) and Artificial Neural Networks (ANN) methods are used in the analysis for the near infrared (NIR) spectra of glucose in the whole blood. The calibration model is built up in the spectrum band where there are the glucose has much more spectral absorption than the water, fat, and protein with these methods and the correlation coefficients of the model are showed in this paper. Comparing these results, a suitable method to analyze the glucose NIR spectrum in the whole blood is found.

Linear regression techniques for use in the EC tracer method of secondary organic aerosol estimation

NASA Astrophysics Data System (ADS)

Saylor, Rick D.; Edgerton, Eric S.; Hartsell, Benjamin E.

A variety of linear regression techniques and simple slope estimators are evaluated for use in the elemental carbon (EC) tracer method of secondary organic carbon (OC) estimation. Linear regression techniques based on ordinary least squares are not suitable for situations where measurement uncertainties exist in both regressed variables. In the past, regression based on the method of Deming [1943. Statistical Adjustment of Data. Wiley, London] has been the preferred choice for EC tracer method parameter estimation. In agreement with Chu [2005. Stable estimate of primary OC/EC ratios in the EC tracer method. Atmospheric Environment 39, 1383-1392], we find that in the limited case where primary non-combustion OC (OC non-comb) is assumed to be zero, the ratio of averages (ROA) approach provides a stable and reliable estimate of the primary OC-EC ratio, (OC/EC) pri. In contrast with Chu [2005. Stable estimate of primary OC/EC ratios in the EC tracer method. Atmospheric Environment 39, 1383-1392], however, we find that the optimal use of Deming regression (and the more general York et al. [2004. Unified equations for the slope, intercept, and standard errors of the best straight line. American Journal of Physics 72, 367-375] regression) provides excellent results as well. For the more typical case where OC non-comb is allowed to obtain a non-zero value, we find that regression based on the method of York is the preferred choice for EC tracer method parameter estimation. In the York regression technique, detailed information on uncertainties in the measurement of OC and EC is used to improve the linear best fit to the given data. If only limited information is available on the relative uncertainties of OC and EC, then Deming regression should be used. On the other hand, use of ROA in the estimation of secondary OC, and thus the assumption of a zero OC non-comb value, generally leads to an overestimation of the contribution of secondary OC to total measured OC.

HIV-Related Risk Behaviors, Perceptions of Risk, HIV Testing, and Exposure to Prevention Messages and Methods among Urban American Indians and Alaska Natives

ERIC Educational Resources Information Center

Lapidus, Jodi A.; Bertolli, Jeanne; McGowan, Karen; Sullivan, Patrick

2006-01-01

The goal of this study was to describe HIV risk behaviors, perceptions, testing, and prevention exposure among urban American Indians and Alaska Natives (AI/AN). Interviewers administered a questionnaire to participants recruited through anonymous peer-referral sampling. Chi-square tests and multiple logistic regression were used to compare HIV…

Gender, Alcohol Consumption Patterns, and Engagement in Sexually Intimate Behaviors among Adolescents and Young Adults in Nha Trang, Viet Nam

ERIC Educational Resources Information Center

Kaljee, Linda M.; Green, Mackenzie S.; Zhan, Min; Riel, Rosemary; Lerdboon, Porntip; Lostutter, Ty W.; Tho, Le Huu; Luong, Vo Van; Minh, Truong Tan

2011-01-01

A randomly selected cross-sectional survey was conducted with 880 youth (16 to 24 years) in Nha Trang City to assess relationships between alcohol consumption and sexual behaviors. A timeline followback method was employed. Chi-square, generalized logit modeling and logistic regression analyses were performed. Of the sample, 78.2% male and 56.1%…

Ridge: a computer program for calculating ridge regression estimates

Treesearch

Donald E. Hilt; Donald W. Seegrist

1977-01-01

Least-squares coefficients for multiple-regression models may be unstable when the independent variables are highly correlated. Ridge regression is a biased estimation procedure that produces stable estimates of the coefficients. Ridge regression is discussed, and a computer program for calculating the ridge coefficients is presented.

A KPI-based process monitoring and fault detection framework for large-scale processes.

PubMed

Zhang, Kai; Shardt, Yuri A W; Chen, Zhiwen; Yang, Xu; Ding, Steven X; Peng, Kaixiang

2017-05-01

Large-scale processes, consisting of multiple interconnected subprocesses, are commonly encountered in industrial systems, whose performance needs to be determined. A common approach to this problem is to use a key performance indicator (KPI)-based approach. However, the different KPI-based approaches are not developed with a coherent and consistent framework. Thus, this paper proposes a framework for KPI-based process monitoring and fault detection (PM-FD) for large-scale industrial processes, which considers the static and dynamic relationships between process and KPI variables. For the static case, a least squares-based approach is developed that provides an explicit link with least-squares regression, which gives better performance than partial least squares. For the dynamic case, using the kernel representation of each subprocess, an instrument variable is used to reduce the dynamic case to the static case. This framework is applied to the TE benchmark process and the hot strip mill rolling process. The results show that the proposed method can detect faults better than previous methods. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

Online Soft Sensor of Humidity in PEM Fuel Cell Based on Dynamic Partial Least Squares

PubMed Central

Long, Rong; Chen, Qihong; Zhang, Liyan; Ma, Longhua; Quan, Shuhai

2013-01-01

Online monitoring humidity in the proton exchange membrane (PEM) fuel cell is an important issue in maintaining proper membrane humidity. The cost and size of existing sensors for monitoring humidity are prohibitive for online measurements. Online prediction of humidity using readily available measured data would be beneficial to water management. In this paper, a novel soft sensor method based on dynamic partial least squares (DPLS) regression is proposed and applied to humidity prediction in PEM fuel cell. In order to obtain data of humidity and test the feasibility of the proposed DPLS-based soft sensor a hardware-in-the-loop (HIL) test system is constructed. The time lag of the DPLS-based soft sensor is selected as 30 by comparing the root-mean-square error in different time lag. The performance of the proposed DPLS-based soft sensor is demonstrated by experimental results. PMID:24453923

A study on industrial accident rate forecasting and program development of estimated zero accident time in Korea.

PubMed

Kim, Tae-gu; Kang, Young-sig; Lee, Hyung-won

2011-01-01

To begin a zero accident campaign for industry, the first thing is to estimate the industrial accident rate and the zero accident time systematically. This paper considers the social and technical change of the business environment after beginning the zero accident campaign through quantitative time series analysis methods. These methods include sum of squared errors (SSE), regression analysis method (RAM), exponential smoothing method (ESM), double exponential smoothing method (DESM), auto-regressive integrated moving average (ARIMA) model, and the proposed analytic function method (AFM). The program is developed to estimate the accident rate, zero accident time and achievement probability of an efficient industrial environment. In this paper, MFC (Microsoft Foundation Class) software of Visual Studio 2008 was used to develop a zero accident program. The results of this paper will provide major information for industrial accident prevention and be an important part of stimulating the zero accident campaign within all industrial environments.

GIS-based spatial regression and prediction of water quality in river networks: A case study in Iowa

USGS Publications Warehouse

Yang, X.; Jin, W.

2010-01-01

Nonpoint source pollution is the leading cause of the U.S.'s water quality problems. One important component of nonpoint source pollution control is an understanding of what and how watershed-scale conditions influence ambient water quality. This paper investigated the use of spatial regression to evaluate the impacts of watershed characteristics on stream NO3NO2-N concentration in the Cedar River Watershed, Iowa. An Arc Hydro geodatabase was constructed to organize various datasets on the watershed. Spatial regression models were developed to evaluate the impacts of watershed characteristics on stream NO3NO2-N concentration and predict NO3NO2-N concentration at unmonitored locations. Unlike the traditional ordinary least square (OLS) method, the spatial regression method incorporates the potential spatial correlation among the observations in its coefficient estimation. Study results show that NO3NO2-N observations in the Cedar River Watershed are spatially correlated, and by ignoring the spatial correlation, the OLS method tends to over-estimate the impacts of watershed characteristics on stream NO3NO2-N concentration. In conjunction with kriging, the spatial regression method not only makes better stream NO3NO2-N concentration predictions than the OLS method, but also gives estimates of the uncertainty of the predictions, which provides useful information for optimizing the design of stream monitoring network. It is a promising tool for better managing and controlling nonpoint source pollution. ?? 2010 Elsevier Ltd.

Comparison of methods for the analysis of relatively simple mediation models.

PubMed

Rijnhart, Judith J M; Twisk, Jos W R; Chinapaw, Mai J M; de Boer, Michiel R; Heymans, Martijn W

2017-09-01

Statistical mediation analysis is an often used method in trials, to unravel the pathways underlying the effect of an intervention on a particular outcome variable. Throughout the years, several methods have been proposed, such as ordinary least square (OLS) regression, structural equation modeling (SEM), and the potential outcomes framework. Most applied researchers do not know that these methods are mathematically equivalent when applied to mediation models with a continuous mediator and outcome variable. Therefore, the aim of this paper was to demonstrate the similarities between OLS regression, SEM, and the potential outcomes framework in three mediation models: 1) a crude model, 2) a confounder-adjusted model, and 3) a model with an interaction term for exposure-mediator interaction. Secondary data analysis of a randomized controlled trial that included 546 schoolchildren. In our data example, the mediator and outcome variable were both continuous. We compared the estimates of the total, direct and indirect effects, proportion mediated, and 95% confidence intervals (CIs) for the indirect effect across OLS regression, SEM, and the potential outcomes framework. OLS regression, SEM, and the potential outcomes framework yielded the same effect estimates in the crude mediation model, the confounder-adjusted mediation model, and the mediation model with an interaction term for exposure-mediator interaction. Since OLS regression, SEM, and the potential outcomes framework yield the same results in three mediation models with a continuous mediator and outcome variable, researchers can continue using the method that is most convenient to them.

Ratio manipulating spectrophotometry versus chemometry as stability indicating methods for cefquinome sulfate determination

NASA Astrophysics Data System (ADS)

Yehia, Ali M.; Arafa, Reham M.; Abbas, Samah S.; Amer, Sawsan M.

2016-01-01

Spectral resolution of cefquinome sulfate (CFQ) in the presence of its degradation products was studied. Three selective, accurate and rapid spectrophotometric methods were performed for the determination of CFQ in the presence of either its hydrolytic, oxidative or photo-degradation products. The proposed ratio difference, derivative ratio and mean centering are ratio manipulating spectrophotometric methods that were satisfactorily applied for selective determination of CFQ within linear range of 5.0-40.0 μg mL- 1. Concentration Residuals Augmented Classical Least Squares was applied and evaluated for the determination of the cited drug in the presence of its all degradation products. Traditional Partial Least Squares regression was also applied and benchmarked against the proposed advanced multivariate calibration. Experimentally designed 25 synthetic mixtures of three factors at five levels were used to calibrate and validate the multivariate models. Advanced chemometrics succeeded in quantitative and qualitative analyses of CFQ along with its hydrolytic, oxidative and photo-degradation products. The proposed methods were applied successfully for different pharmaceutical formulations analyses. These developed methods were simple and cost-effective compared with the manufacturer's RP-HPLC method.

Testing a single regression coefficient in high dimensional linear models

PubMed Central

Zhong, Ping-Shou; Li, Runze; Wang, Hansheng; Tsai, Chih-Ling

2017-01-01

In linear regression models with high dimensional data, the classical z-test (or t-test) for testing the significance of each single regression coefficient is no longer applicable. This is mainly because the number of covariates exceeds the sample size. In this paper, we propose a simple and novel alternative by introducing the Correlated Predictors Screening (CPS) method to control for predictors that are highly correlated with the target covariate. Accordingly, the classical ordinary least squares approach can be employed to estimate the regression coefficient associated with the target covariate. In addition, we demonstrate that the resulting estimator is consistent and asymptotically normal even if the random errors are heteroscedastic. This enables us to apply the z-test to assess the significance of each covariate. Based on the p-value obtained from testing the significance of each covariate, we further conduct multiple hypothesis testing by controlling the false discovery rate at the nominal level. Then, we show that the multiple hypothesis testing achieves consistent model selection. Simulation studies and empirical examples are presented to illustrate the finite sample performance and the usefulness of the proposed method, respectively. PMID:28663668

Testing a single regression coefficient in high dimensional linear models.

PubMed

Lan, Wei; Zhong, Ping-Shou; Li, Runze; Wang, Hansheng; Tsai, Chih-Ling

2016-11-01

In linear regression models with high dimensional data, the classical z -test (or t -test) for testing the significance of each single regression coefficient is no longer applicable. This is mainly because the number of covariates exceeds the sample size. In this paper, we propose a simple and novel alternative by introducing the Correlated Predictors Screening (CPS) method to control for predictors that are highly correlated with the target covariate. Accordingly, the classical ordinary least squares approach can be employed to estimate the regression coefficient associated with the target covariate. In addition, we demonstrate that the resulting estimator is consistent and asymptotically normal even if the random errors are heteroscedastic. This enables us to apply the z -test to assess the significance of each covariate. Based on the p -value obtained from testing the significance of each covariate, we further conduct multiple hypothesis testing by controlling the false discovery rate at the nominal level. Then, we show that the multiple hypothesis testing achieves consistent model selection. Simulation studies and empirical examples are presented to illustrate the finite sample performance and the usefulness of the proposed method, respectively.

Exact Analysis of Squared Cross-Validity Coefficient in Predictive Regression Models

ERIC Educational Resources Information Center

Shieh, Gwowen

2009-01-01

In regression analysis, the notion of population validity is of theoretical interest for describing the usefulness of the underlying regression model, whereas the presumably more important concept of population cross-validity represents the predictive effectiveness for the regression equation in future research. It appears that the inference…

Scope of partial least-squares regression applied to the enantiomeric composition determination of ketoprofen from strongly overlapped chromatographic profiles.

PubMed

Padró, Juan M; Osorio-Grisales, Jaiver; Arancibia, Juan A; Olivieri, Alejandro C; Castells, Cecilia B

2015-07-01

Valuable quantitative information could be obtained from strongly overlapped chromatographic profiles of two enantiomers by using proper chemometric methods. Complete separation profiles where the peaks are fully resolved are difficult to achieve in chiral separation methods, and this becomes a particularly severe problem in case that the analyst needs to measure the chiral purity, i.e., when one of the enantiomers is present in the sample in very low concentrations. In this report, we explore the scope of a multivariate chemometric technique based on unfolded partial least-squares regression, as a mathematical tool to solve this quite frequent difficulty. This technique was applied to obtain quantitative results from partially overlapped chromatographic profiles of R- and S-ketoprofen, with different values of enantioresolution factors (from 0.81 down to less than 0.2 resolution units), and also at several different S:R enantiomeric ratios. Enantiomeric purity below 1% was determined with excellent precision even from almost completely overlapped signals. All these assays were tested on the most demanding condition, i.e., when the minor peak elutes immediately after the main peak. The results were validated using univariate calibration of completely resolved profiles and the method applied to the determination of enantiomeric purity of commercial pharmaceuticals. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Fresh Biomass Estimation in Heterogeneous Grassland Using Hyperspectral Measurements and Multivariate Statistical Analysis

NASA Astrophysics Data System (ADS)

Darvishzadeh, R.; Skidmore, A. K.; Mirzaie, M.; Atzberger, C.; Schlerf, M.

2014-12-01

Accurate estimation of grassland biomass at their peak productivity can provide crucial information regarding the functioning and productivity of the rangelands. Hyperspectral remote sensing has proved to be valuable for estimation of vegetation biophysical parameters such as biomass using different statistical techniques. However, in statistical analysis of hyperspectral data, multicollinearity is a common problem due to large amount of correlated hyper-spectral reflectance measurements. The aim of this study was to examine the prospect of above ground biomass estimation in a heterogeneous Mediterranean rangeland employing multivariate calibration methods. Canopy spectral measurements were made in the field using a GER 3700 spectroradiometer, along with concomitant in situ measurements of above ground biomass for 170 sample plots. Multivariate calibrations including partial least squares regression (PLSR), principal component regression (PCR), and Least-Squared Support Vector Machine (LS-SVM) were used to estimate the above ground biomass. The prediction accuracy of the multivariate calibration methods were assessed using cross validated R2 and RMSE. The best model performance was obtained using LS_SVM and then PLSR both calibrated with first derivative reflectance dataset with R2cv = 0.88 & 0.86 and RMSEcv= 1.15 & 1.07 respectively. The weakest prediction accuracy was appeared when PCR were used (R2cv = 0.31 and RMSEcv= 2.48). The obtained results highlight the importance of multivariate calibration methods for biomass estimation when hyperspectral data are used.

Analysis and improvement measures of flight delay in China

NASA Astrophysics Data System (ADS)

Zang, Yuhang

2017-03-01

Firstly, this paper establishes the principal component regression model to analyze the data quantitatively, based on principal component analysis to get the three principal component factors of flight delays. Then the least square method is used to analyze the factors and obtained the regression equation expression by substitution, and then found that the main reason for flight delays is airlines, followed by weather and traffic. Aiming at the above problems, this paper improves the controllable aspects of traffic flow control. For reasons of traffic flow control, an adaptive genetic queuing model is established for the runway terminal area. This paper, establish optimization method that fifteen planes landed simultaneously on the three runway based on Beijing capital international airport, comparing the results with the existing FCFS algorithm, the superiority of the model is proved.

Effective Surfactants Blend Concentration Determination for O/W Emulsion Stabilization by Two Nonionic Surfactants by Simple Linear Regression.

PubMed

Hassan, A K

2015-01-01

In this work, O/W emulsion sets were prepared by using different concentrations of two nonionic surfactants. The two surfactants, tween 80(HLB=15.0) and span 80(HLB=4.3) were used in a fixed proportions equal to 0.55:0.45 respectively. HLB value of the surfactants blends were fixed at 10.185. The surfactants blend concentration is starting from 3% up to 19%. For each O/W emulsion set the conductivity was measured at room temperature (25±2°), 40, 50, 60, 70 and 80°. Applying the simple linear regression least squares method statistical analysis to the temperature-conductivity obtained data determines the effective surfactants blend concentration required for preparing the most stable O/W emulsion. These results were confirmed by applying the physical stability centrifugation testing and the phase inversion temperature range measurements. The results indicated that, the relation which represents the most stable O/W emulsion has the strongest direct linear relationship between temperature and conductivity. This relationship is linear up to 80°. This work proves that, the most stable O/W emulsion is determined via the determination of the maximum R² value by applying of the simple linear regression least squares method to the temperature-conductivity obtained data up to 80°, in addition to, the true maximum slope is represented by the equation which has the maximum R² value. Because the conditions would be changed in a more complex formulation, the method of the determination of the effective surfactants blend concentration was verified by applying it for more complex formulations of 2% O/W miconazole nitrate cream and the results indicate its reproducibility.

Does Nonlinear Modeling Play a Role in Plasmid Bioprocess Monitoring Using Fourier Transform Infrared Spectra?

PubMed

Lopes, Marta B; Calado, Cecília R C; Figueiredo, Mário A T; Bioucas-Dias, José M

2017-06-01

The monitoring of biopharmaceutical products using Fourier transform infrared (FT-IR) spectroscopy relies on calibration techniques involving the acquisition of spectra of bioprocess samples along the process. The most commonly used method for that purpose is partial least squares (PLS) regression, under the assumption that a linear model is valid. Despite being successful in the presence of small nonlinearities, linear methods may fail in the presence of strong nonlinearities. This paper studies the potential usefulness of nonlinear regression methods for predicting, from in situ near-infrared (NIR) and mid-infrared (MIR) spectra acquired in high-throughput mode, biomass and plasmid concentrations in Escherichia coli DH5-α cultures producing the plasmid model pVAX-LacZ. The linear methods PLS and ridge regression (RR) are compared with their kernel (nonlinear) versions, kPLS and kRR, as well as with the (also nonlinear) relevance vector machine (RVM) and Gaussian process regression (GPR). For the systems studied, RR provided better predictive performances compared to the remaining methods. Moreover, the results point to further investigation based on larger data sets whenever differences in predictive accuracy between a linear method and its kernelized version could not be found. The use of nonlinear methods, however, shall be judged regarding the additional computational cost required to tune their additional parameters, especially when the less computationally demanding linear methods herein studied are able to successfully monitor the variables under study.

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

PubMed Central

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

2017-01-01

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 coal mine dusts, using both OLS and PLS analyses, when kaolinite was present. PMID:27645724

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

PubMed

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 coal mine dusts, using both OLS and PLS analyses, when kaolinite was present.

Spatial Autocorrelation Approaches to Testing Residuals from Least Squares Regression.

PubMed

Chen, Yanguang

2016-01-01

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

An operational GLS model for hydrologic regression

USGS Publications Warehouse

Tasker, Gary D.; Stedinger, J.R.

1989-01-01

Recent Monte Carlo studies have documented the value of generalized least squares (GLS) procedures to estimate empirical relationships between streamflow statistics and physiographic basin characteristics. This paper presents a number of extensions of the GLS method that deal with realities and complexities of regional hydrologic data sets that were not addressed in the simulation studies. These extensions include: (1) a more realistic model of the underlying model errors; (2) smoothed estimates of cross correlation of flows; (3) procedures for including historical flow data; (4) diagnostic statistics describing leverage and influence for GLS regression; and (5) the formulation of a mathematical program for evaluating future gaging activities. ?? 1989.

Accuracy of 1H magnetic resonance spectroscopy for quantification of 2-hydroxyglutarate using linear combination and J-difference editing at 9.4T.

PubMed

Neuberger, Ulf; Kickingereder, Philipp; Helluy, Xavier; Fischer, Manuel; Bendszus, Martin; Heiland, Sabine

2017-12-01

Non-invasive detection of 2-hydroxyglutarate (2HG) by magnetic resonance spectroscopy is attractive since it is related to tumor metabolism. Here, we compare the detection accuracy of 2HG in a controlled phantom setting via widely used localized spectroscopy sequences quantified by linear combination of metabolite signals vs. a more complex approach applying a J-difference editing technique at 9.4T. Different phantoms, comprised out of a concentration series of 2HG and overlapping brain metabolites, were measured with an optimized point-resolved-spectroscopy sequence (PRESS) and an in-house developed J-difference editing sequence. The acquired spectra were post-processed with LCModel and a simulated metabolite set (PRESS) or with a quantification formula for J-difference editing. Linear regression analysis demonstrated a high correlation of real 2HG values with those measured with the PRESS method (adjusted R-squared: 0.700, p<0.001) as well as with those measured with the J-difference editing method (adjusted R-squared: 0.908, p<0.001). The regression model with the J-difference editing method however had a significantly higher explanatory value over the regression model with the PRESS method (p<0.0001). Moreover, with J-difference editing 2HG was discernible down to 1mM, whereas with the PRESS method 2HG values were not discernable below 2mM and with higher systematic errors, particularly in phantoms with high concentrations of N-acetyl-asparate (NAA) and glutamate (Glu). In summary, quantification of 2HG with linear combination of metabolite signals shows high systematic errors particularly at low 2HG concentration and high concentration of confounding metabolites such as NAA and Glu. In contrast, J-difference editing offers a more accurate quantification even at low 2HG concentrations, which outweighs the downsides of longer measurement time and more complex postprocessing. Copyright © 2017. Published by Elsevier GmbH.

Hyperspectral imaging for predicting the allicin and soluble solid content of garlic with variable selection algorithms and chemometric models.

PubMed

Rahman, Anisur; Faqeerzada, Mohammad A; Cho, Byoung-Kwan

2018-03-14

Allicin and soluble solid content (SSC) in garlic is the responsible for its pungent flavor and odor. However, current conventional methods such as the use of high-pressure liquid chromatography and a refractometer have critical drawbacks in that they are time-consuming, labor-intensive and destructive procedures. The present study aimed to predict allicin and SSC in garlic using hyperspectral imaging in combination with variable selection algorithms and calibration models. Hyperspectral images of 100 garlic cloves were acquired that covered two spectral ranges, from which the mean spectra of each clove were extracted. The calibration models included partial least squares (PLS) and least squares-support vector machine (LS-SVM) regression, as well as different spectral pre-processing techniques, from which the highest performing spectral preprocessing technique and spectral range were selected. Then, variable selection methods, such as regression coefficients, variable importance in projection (VIP) and the successive projections algorithm (SPA), were evaluated for the selection of effective wavelengths (EWs). Furthermore, PLS and LS-SVM regression methods were applied to quantitatively predict the quality attributes of garlic using the selected EWs. Of the established models, the SPA-LS-SVM model obtained an Rpred2 of 0.90 and standard error of prediction (SEP) of 1.01% for SSC prediction, whereas the VIP-LS-SVM model produced the best result with an Rpred2 of 0.83 and SEP of 0.19 mg g -1 for allicin prediction in the range 1000-1700 nm. Furthermore, chemical images of garlic were developed using the best predictive model to facilitate visualization of the spatial distributions of allicin and SSC. The present study clearly demonstrates that hyperspectral imaging combined with an appropriate chemometrics method can potentially be employed as a fast, non-invasive method to predict the allicin and SSC in garlic. © 2018 Society of Chemical Industry. © 2018 Society of Chemical Industry.

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

NASA Astrophysics Data System (ADS)

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 performs better. Both objective and subjective restoration performances are studied in the comparison experiments.

Unified Least Squares Methods for the Evaluation of Diagnostic Tests With the Gold Standard

PubMed Central

Tang, Liansheng Larry; Yuan, Ao; Collins, John; Che, Xuan; Chan, Leighton

2017-01-01

The article proposes a unified least squares method to estimate the receiver operating characteristic (ROC) parameters for continuous and ordinal diagnostic tests, such as cancer biomarkers. The method is based on a linear model framework using the empirically estimated sensitivities and specificities as input “data.” It gives consistent estimates for regression and accuracy parameters when the underlying continuous test results are normally distributed after some monotonic transformation. The key difference between the proposed method and the method of Tang and Zhou lies in the response variable. The response variable in the latter is transformed empirical ROC curves at different thresholds. It takes on many values for continuous test results, but few values for ordinal test results. The limited number of values for the response variable makes it impractical for ordinal data. However, the response variable in the proposed method takes on many more distinct values so that the method yields valid estimates for ordinal data. Extensive simulation studies are conducted to investigate and compare the finite sample performance of the proposed method with an existing method, and the method is then used to analyze 2 real cancer diagnostic example as an illustration. PMID:28469385

Providing the Fire Risk Map in Forest Area Using a Geographically Weighted Regression Model with Gaussin Kernel and Modis Images, a Case Study: Golestan Province

NASA Astrophysics Data System (ADS)

Shah-Heydari pour, A.; Pahlavani, P.; Bigdeli, B.

2017-09-01

According to the industrialization of cities and the apparent increase in pollutants and greenhouse gases, the importance of forests as the natural lungs of the earth is felt more than ever to clean these pollutants. Annually, a large part of the forests is destroyed due to the lack of timely action during the fire. Knowledge about areas with a high-risk of fire and equipping these areas by constructing access routes and allocating the fire-fighting equipment can help to eliminate the destruction of the forest. In this research, the fire risk of region was forecasted and the risk map of that was provided using MODIS images by applying geographically weighted regression model with Gaussian kernel and ordinary least squares over the effective parameters in forest fire including distance from residential areas, distance from the river, distance from the road, height, slope, aspect, soil type, land use, average temperature, wind speed, and rainfall. After the evaluation, it was found that the geographically weighted regression model with Gaussian kernel forecasted 93.4% of the all fire points properly, however the ordinary least squares method could forecast properly only 66% of the fire points.

Relationship between Urbanization and Cancer Incidence in Iran Using Quantile Regression.

PubMed

Momenyan, Somayeh; Sadeghifar, Majid; Sarvi, Fatemeh; Khodadost, Mahmoud; Mosavi-Jarrahi, Alireza; Ghaffari, Mohammad Ebrahim; Sekhavati, Eghbal

2016-01-01

Quantile regression is an efficient method for predicting and estimating the relationship between explanatory variables and percentile points of the response distribution, particularly for extreme percentiles of the distribution. To study the relationship between urbanization and cancer morbidity, we here applied quantile regression. This cross-sectional study was conducted for 9 cancers in 345 cities in 2007 in Iran. Data were obtained from the Ministry of Health and Medical Education and the relationship between urbanization and cancer morbidity was investigated using quantile regression and least square regression. Fitting models were compared using AIC criteria. R (3.0.1) software and the Quantreg package were used for statistical analysis. With the quantile regression model all percentiles for breast, colorectal, prostate, lung and pancreas cancers demonstrated increasing incidence rate with urbanization. The maximum increase for breast cancer was in the 90th percentile (β=0.13, p-value<0.001), for colorectal cancer was in the 75th percentile (β=0.048, p-value<0.001), for prostate cancer the 95th percentile (β=0.55, p-value<0.001), for lung cancer was in 95th percentile (β=0.52, p-value=0.006), for pancreas cancer was in 10th percentile (β=0.011, p-value<0.001). For gastric, esophageal and skin cancers, with increasing urbanization, the incidence rate was decreased. The maximum decrease for gastric cancer was in the 90th percentile(β=0.003, p-value<0.001), for esophageal cancer the 95th (β=0.04, p-value=0.4) and for skin cancer also the 95th (β=0.145, p-value=0.071). The AIC showed that for upper percentiles, the fitting of quantile regression was better than least square regression. According to the results of this study, the significant impact of urbanization on cancer morbidity requirs more effort and planning by policymakers and administrators in order to reduce risk factors such as pollution in urban areas and ensure proper nutrition recommendations are made.

Nonparametric methods for drought severity estimation at ungauged sites

NASA Astrophysics Data System (ADS)

Sadri, S.; Burn, D. H.

2012-12-01

The objective in frequency analysis is, given extreme events such as drought severity or duration, to estimate the relationship between that event and the associated return periods at a catchment. Neural networks and other artificial intelligence approaches in function estimation and regression analysis are relatively new techniques in engineering, providing an attractive alternative to traditional statistical models. There are, however, few applications of neural networks and support vector machines in the area of severity quantile estimation for drought frequency analysis. In this paper, we compare three methods for this task: multiple linear regression, radial basis function neural networks, and least squares support vector regression (LS-SVR). The area selected for this study includes 32 catchments in the Canadian Prairies. From each catchment drought severities are extracted and fitted to a Pearson type III distribution, which act as observed values. For each method-duration pair, we use a jackknife algorithm to produce estimated values at each site. The results from these three approaches are compared and analyzed, and it is found that LS-SVR provides the best quantile estimates and extrapolating capacity.

Correlations of turbidity to suspended-sediment concentration in the Toutle River Basin, near Mount St. Helens, Washington, 2010-11

USGS Publications Warehouse

Uhrich, Mark A.; Kolasinac, Jasna; Booth, Pamela L.; Fountain, Robert L.; Spicer, Kurt R.; Mosbrucker, Adam R.

2014-01-01

Researchers at the U.S. Geological Survey, Cascades Volcano Observatory, investigated alternative methods for the traditional sample-based sediment record procedure in determining suspended-sediment concentration (SSC) and discharge. One such sediment-surrogate technique was developed using turbidity and discharge to estimate SSC for two gaging stations in the Toutle River Basin near Mount St. Helens, Washington. To provide context for the study, methods for collecting sediment data and monitoring turbidity are discussed. Statistical methods used include the development of ordinary least squares regression models for each gaging station. Issues of time-related autocorrelation also are evaluated. Addition of lagged explanatory variables was used to account for autocorrelation in the turbidity, discharge, and SSC data. Final regression model equations and plots are presented for the two gaging stations. The regression models support near-real-time estimates of SSC and improved suspended-sediment discharge records by incorporating continuous instream turbidity. Future use of such models may potentially lower the costs of sediment monitoring by reducing time it takes to collect and process samples and to derive a sediment-discharge record.

Outcome modelling strategies in epidemiology: traditional methods and basic alternatives

PubMed Central

Greenland, Sander; Daniel, Rhian; Pearce, Neil

2016-01-01

Abstract Controlling for too many potential confounders can lead to or aggravate problems of data sparsity or multicollinearity, particularly when the number of covariates is large in relation to the study size. As a result, methods to reduce the number of modelled covariates are often deployed. We review several traditional modelling strategies, including stepwise regression and the ‘change-in-estimate’ (CIE) approach to deciding which potential confounders to include in an outcome-regression model for estimating effects of a targeted exposure. We discuss their shortcomings, and then provide some basic alternatives and refinements that do not require special macros or programming. Throughout, we assume the main goal is to derive the most accurate effect estimates obtainable from the data and commercial software. Allowing that most users must stay within standard software packages, this goal can be roughly approximated using basic methods to assess, and thereby minimize, mean squared error (MSE). PMID:27097747

A Novel Degradation Identification Method for Wind Turbine Pitch System

NASA Astrophysics Data System (ADS)

Guo, Hui-Dong

2018-04-01

It’s difficult for traditional threshold value method to identify degradation of operating equipment accurately. An novel degradation evaluation method suitable for wind turbine condition maintenance strategy implementation was proposed in this paper. Based on the analysis of typical variable-speed pitch-to-feather control principle and monitoring parameters for pitch system, a multi input multi output (MIMO) regression model was applied to pitch system, where wind speed, power generation regarding as input parameters, wheel rotation speed, pitch angle and motor driving currency for three blades as output parameters. Then, the difference between the on-line measurement and the calculated value from the MIMO regression model applying least square support vector machines (LSSVM) method was defined as the Observed Vector of the system. The Gaussian mixture model (GMM) was applied to fitting the distribution of the multi dimension Observed Vectors. Applying the model established, the Degradation Index was calculated using the SCADA data of a wind turbine damaged its pitch bearing retainer and rolling body, which illustrated the feasibility of the provided method.

Enhancement of partial robust M-regression (PRM) performance using Bisquare weight function

NASA Astrophysics Data System (ADS)

Mohamad, Mazni; Ramli, Norazan Mohamed; Ghani@Mamat, Nor Azura Md; Ahmad, Sanizah

2014-09-01

Partial Least Squares (PLS) regression is a popular regression technique for handling multicollinearity in low and high dimensional data which fits a linear relationship between sets of explanatory and response variables. Several robust PLS methods are proposed to accommodate the classical PLS algorithms which are easily affected with the presence of outliers. The recent one was called partial robust M-regression (PRM). Unfortunately, the use of monotonous weighting function in the PRM algorithm fails to assign appropriate and proper weights to large outliers according to their severity. Thus, in this paper, a modified partial robust M-regression is introduced to enhance the performance of the original PRM. A re-descending weight function, known as Bisquare weight function is recommended to replace the fair function in the PRM. A simulation study is done to assess the performance of the modified PRM and its efficiency is also tested in both contaminated and uncontaminated simulated data under various percentages of outliers, sample sizes and number of predictors.

Methods for estimating peak-flow frequencies at ungaged sites in Montana based on data through water year 2011: Chapter F in Montana StreamStats

USGS Publications Warehouse

Sando, Roy; Sando, Steven K.; McCarthy, Peter M.; Dutton, DeAnn M.

2016-04-05

The U.S. Geological Survey (USGS), in cooperation with the Montana Department of Natural Resources and Conservation, completed a study to update methods for estimating peak-flow frequencies at ungaged sites in Montana based on peak-flow data at streamflow-gaging stations through water year 2011. The methods allow estimation of peak-flow frequencies (that is, peak-flow magnitudes, in cubic feet per second, associated with annual exceedance probabilities of 66.7, 50, 42.9, 20, 10, 4, 2, 1, 0.5, and 0.2 percent) at ungaged sites. The annual exceedance probabilities correspond to 1.5-, 2-, 2.33-, 5-, 10-, 25-, 50-, 100-, 200-, and 500-year recurrence intervals, respectively.Regional regression analysis is a primary focus of Chapter F of this Scientific Investigations Report, and regression equations for estimating peak-flow frequencies at ungaged sites in eight hydrologic regions in Montana are presented. The regression equations are based on analysis of peak-flow frequencies and basin characteristics at 537 streamflow-gaging stations in or near Montana and were developed using generalized least squares regression or weighted least squares regression.All of the data used in calculating basin characteristics that were included as explanatory variables in the regression equations were developed for and are available through the USGS StreamStats application (http://water.usgs.gov/osw/streamstats/) for Montana. StreamStats is a Web-based geographic information system application that was created by the USGS to provide users with access to an assortment of analytical tools that are useful for water-resource planning and management. The primary purpose of the Montana StreamStats application is to provide estimates of basin characteristics and streamflow characteristics for user-selected ungaged sites on Montana streams. The regional regression equations presented in this report chapter can be conveniently solved using the Montana StreamStats application.Selected results from this study were compared with results of previous studies. For most hydrologic regions, the regression equations reported for this study had lower mean standard errors of prediction (in percent) than the previously reported regression equations for Montana. The equations presented for this study are considered to be an improvement on the previously reported equations primarily because this study (1) included 13 more years of peak-flow data; (2) included 35 more streamflow-gaging stations than previous studies; (3) used a detailed geographic information system (GIS)-based definition of the regulation status of streamflow-gaging stations, which allowed better determination of the unregulated peak-flow records that are appropriate for use in the regional regression analysis; (4) included advancements in GIS and remote-sensing technologies, which allowed more convenient calculation of basin characteristics and investigation of many more candidate basin characteristics; and (5) included advancements in computational and analytical methods, which allowed more thorough and consistent data analysis.This report chapter also presents other methods for estimating peak-flow frequencies at ungaged sites. Two methods for estimating peak-flow frequencies at ungaged sites located on the same streams as streamflow-gaging stations are described. Additionally, envelope curves relating maximum recorded annual peak flows to contributing drainage area for each of the eight hydrologic regions in Montana are presented and compared to a national envelope curve. In addition to providing general information on characteristics of large peak flows, the regional envelope curves can be used to assess the reasonableness of peak-flow frequency estimates determined using the regression equations.

[Study of blending method for the extracts of herbal plants].

PubMed

Liu, Yongsuo; Cao, Min; Chen, Yuying; Hu, Yuzhu; Wang, Yiming; Luo, Guoan

2006-03-01

The irregularity in herbal plant composition is influenced by multiple factors. As for quality control of traditional Chinese medicine, the most critical challenge is to ensure the dosage content uniformity. This content uniformity can be improved by blending different batches of the extracts of herbal plants. Nonlinear least-squares regression was used to calculate the blending coefficient, which means no great absolute differences allowed for all ingredients. For traditional Chinese medicines, even relatively smaller differences could present to be very important for all the ingredients. The auto-scaling pretreatment was used prior to the calculation of the blending coefficients. The pretreatment buffered the characteristics of individual data for the ingredients in different batches, so an improved auto-scaling pretreatment method was proposed. With the improved auto-scaling pretreatment, the relative. differences decreased after blending different batches of extracts of herbal plants according to the reference samples. And the content uniformity control of the specific ingredients could be achieved by the error control coefficient. In the studies for the extracts of fructus gardeniae, the relative differences of all the ingredients is less than 3% after blending different batches of the extracts. The results showed that nonlinear least-squares regression can be used to calculate the blending coefficient of the herbal plant extracts.

A Feasibility Study on Monitoring Residual Sugar and Alcohol Strength in Kiwi Wine Fermentation Using a Fiber-Optic FT-NIR Spectrometry and PLS Regression.

PubMed

Wang, Bingqian; Peng, Bangzhu

2017-02-01

This work aims to investigate the potential of fiber-optic Fourier transform-near-infrared (FT-NIR) spectrometry associated with chemometric analysis, which will be applied to monitor time-related changes in residual sugar and alcohol strength during kiwi wine fermentation. NIR calibration models for residual sugar and alcohol strength during kiwi wine fermentation were established on the FT-NIR spectra of 98 samples scanned in a fiber-optic FT-NIR spectrometer, and partial least squares regression method. The results showed that R 2 and root mean square error of cross-validation could achieve 0.982 and 3.81 g/L for residual sugar, and 0.984 and 0.34% for alcohol strength, respectively. Furthermore, crucial process information on kiwi must and wine fermentations provided by fiber-optic FT-NIR spectrometry was found to agree with those obtained from traditional chemical methods, and therefore this fiber-optic FT-NIR spectrometry can be applied as an effective and suitable alternative for analyses and monitoring of those processes. The overall results suggested that fiber-optic FT-NIR spectrometry is a promising tool for monitoring and controlling the kiwi wine fermentation process. © 2017 Institute of Food Technologists®.

Bitterness intensity prediction of berberine hydrochloride using an electronic tongue and a GA-BP neural network.

PubMed

Liu, Ruixin; Zhang, Xiaodong; Zhang, Lu; Gao, Xiaojie; Li, Huiling; Shi, Junhan; Li, Xuelin

2014-06-01

The aim of this study was to predict the bitterness intensity of a drug using an electronic tongue (e-tongue). The model drug of berberine hydrochloride was used to establish a bitterness prediction model (BPM), based on the taste evaluation of bitterness intensity by a taste panel, the data provided by the e-tongue and a genetic algorithm-back-propagation neural network (GA-BP) modeling method. The modeling characteristics of the GA-BP were compared with those of multiple linear regression, partial least square regression and BP methods. The determination coefficient of the BPM was 0.99965±0.00004, the root mean square error of cross-validation was 0.1398±0.0488 and the correlation coefficient of the cross-validation between the true and predicted values was 0.9959±0.0027. The model is superior to the other three models based on these indicators. In conclusion, the model established in this study has a high fitting degree and may be used for the bitterness prediction modeling of berberine hydrochloride of different concentrations. The model also provides a reference for the generation of BPMs of other drugs. Additionally, the algorithm of the study is able to conduct a rapid and accurate quantitative analysis of the data provided by the e-tongue.

Bitterness intensity prediction of berberine hydrochloride using an electronic tongue and a GA-BP neural network

PubMed Central

LIU, RUIXIN; ZHANG, XIAODONG; ZHANG, LU; GAO, XIAOJIE; LI, HUILING; SHI, JUNHAN; LI, XUELIN

2014-01-01

The aim of this study was to predict the bitterness intensity of a drug using an electronic tongue (e-tongue). The model drug of berberine hydrochloride was used to establish a bitterness prediction model (BPM), based on the taste evaluation of bitterness intensity by a taste panel, the data provided by the e-tongue and a genetic algorithm-back-propagation neural network (GA-BP) modeling method. The modeling characteristics of the GA-BP were compared with those of multiple linear regression, partial least square regression and BP methods. The determination coefficient of the BPM was 0.99965±0.00004, the root mean square error of cross-validation was 0.1398±0.0488 and the correlation coefficient of the cross-validation between the true and predicted values was 0.9959±0.0027. The model is superior to the other three models based on these indicators. In conclusion, the model established in this study has a high fitting degree and may be used for the bitterness prediction modeling of berberine hydrochloride of different concentrations. The model also provides a reference for the generation of BPMs of other drugs. Additionally, the algorithm of the study is able to conduct a rapid and accurate quantitative analysis of the data provided by the e-tongue. PMID:24926369

Comparison of logistic regression and artificial neural network in low back pain prediction: second national health survey.

PubMed

Parsaeian, M; Mohammad, K; Mahmoudi, M; Zeraati, H

2012-01-01

The purpose of this investigation was to compare empirically predictive ability of an artificial neural network with a logistic regression in prediction of low back pain. Data from the second national health survey were considered in this investigation. This data includes the information of low back pain and its associated risk factors among Iranian people aged 15 years and older. Artificial neural network and logistic regression models were developed using a set of 17294 data and they were validated in a test set of 17295 data. Hosmer and Lemeshow recommendation for model selection was used in fitting the logistic regression. A three-layer perceptron with 9 inputs, 3 hidden and 1 output neurons was employed. The efficiency of two models was compared by receiver operating characteristic analysis, root mean square and -2 Loglikelihood criteria. The area under the ROC curve (SE), root mean square and -2Loglikelihood of the logistic regression was 0.752 (0.004), 0.3832 and 14769.2, respectively. The area under the ROC curve (SE), root mean square and -2Loglikelihood of the artificial neural network was 0.754 (0.004), 0.3770 and 14757.6, respectively. Based on these three criteria, artificial neural network would give better performance than logistic regression. Although, the difference is statistically significant, it does not seem to be clinically significant.

Simultaneous determination of Nifuroxazide and Drotaverine hydrochloride in pharmaceutical preparations by bivariate and multivariate spectral analysis

NASA Astrophysics Data System (ADS)

Metwally, Fadia H.

2008-02-01

The quantitative predictive abilities of the new and simple bivariate spectrophotometric method are compared with the results obtained by the use of multivariate calibration methods [the classical least squares (CLS), principle component regression (PCR) and partial least squares (PLS)], using the information contained in the absorption spectra of the appropriate solutions. Mixtures of the two drugs Nifuroxazide (NIF) and Drotaverine hydrochloride (DRO) were resolved by application of the bivariate method. The different chemometric approaches were applied also with previous optimization of the calibration matrix, as they are useful in simultaneous inclusion of many spectral wavelengths. The results found by application of the bivariate, CLS, PCR and PLS methods for the simultaneous determinations of mixtures of both components containing 2-12 μg ml -1 of NIF and 2-8 μg ml -1 of DRO are reported. Both approaches were satisfactorily applied to the simultaneous determination of NIF and DRO in pure form and in pharmaceutical formulation. The results were in accordance with those given by the EVA Pharma reference spectrophotometric method.

The arcsine is asinine: the analysis of proportions in ecology.

PubMed

Warton, David I; Hui, Francis K C

2011-01-01

The arcsine square root transformation has long been standard procedure when analyzing proportional data in ecology, with applications in data sets containing binomial and non-binomial response variables. Here, we argue that the arcsine transform should not be used in either circumstance. For binomial data, logistic regression has greater interpretability and higher power than analyses of transformed data. However, it is important to check the data for additional unexplained variation, i.e., overdispersion, and to account for it via the inclusion of random effects in the model if found. For non-binomial data, the arcsine transform is undesirable on the grounds of interpretability, and because it can produce nonsensical predictions. The logit transformation is proposed as an alternative approach to address these issues. Examples are presented in both cases to illustrate these advantages, comparing various methods of analyzing proportions including untransformed, arcsine- and logit-transformed linear models and logistic regression (with or without random effects). Simulations demonstrate that logistic regression usually provides a gain in power over other methods.

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

NASA Astrophysics Data System (ADS)

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.

Hazard Function Estimation with Cause-of-Death Data Missing at Random

PubMed Central

Wang, Qihua; Dinse, Gregg E.; Liu, Chunling

2010-01-01

Hazard function estimation is an important part of survival analysis. Interest often centers on estimating the hazard function associated with a particular cause of death. We propose three nonparametric kernel estimators for the hazard function, all of which are appropriate when death times are subject to random censorship and censoring indicators can be missing at random. Specifically, we present a regression surrogate estimator, an imputation estimator, and an inverse probability weighted estimator. All three estimators are uniformly strongly consistent and asymptotically normal. We derive asymptotic representations of the mean squared error and the mean integrated squared error for these estimators and we discuss a data-driven bandwidth selection method. A simulation study, conducted to assess finite sample behavior, demonstrates that the proposed hazard estimators perform relatively well. We illustrate our methods with an analysis of some vascular disease data. PMID:22267874

A comparative study of the use of powder X-ray diffraction, Raman and near infrared spectroscopy for quantification of binary polymorphic mixtures of piracetam.

PubMed

Croker, Denise M; Hennigan, Michelle C; Maher, Anthony; Hu, Yun; Ryder, Alan G; Hodnett, Benjamin K

2012-04-07

Diffraction and spectroscopic methods were evaluated for quantitative analysis of binary powder mixtures of FII(6.403) and FIII(6.525) piracetam. The two polymorphs of piracetam could be distinguished using powder X-ray diffraction (PXRD), Raman and near-infrared (NIR) spectroscopy. The results demonstrated that Raman and NIR spectroscopy are most suitable for quantitative analysis of this polymorphic mixture. When the spectra are treated with the combination of multiplicative scatter correction (MSC) and second derivative data pretreatments, the partial least squared (PLS) regression model gave a root mean square error of calibration (RMSEC) of 0.94 and 0.99%, respectively. FIII(6.525) demonstrated some preferred orientation in PXRD analysis, making PXRD the least preferred method of quantification. Copyright © 2012 Elsevier B.V. All rights reserved.

Simultaneous determination of three herbicides by differential pulse voltammetry and chemometrics.

PubMed

Ni, Yongnian; Wang, Lin; Kokot, Serge

2011-01-01

A novel differential pulse voltammetry method (DPV) was researched and developed for the simultaneous determination of Pendimethalin, Dinoseb and sodium 5-nitroguaiacolate (5NG) with the aid of chemometrics. The voltammograms of these three compounds overlapped significantly, and to facilitate the simultaneous determination of the three analytes, chemometrics methods were applied. These included classical least squares (CLS), principal component regression (PCR), partial least squares (PLS) and radial basis function-artificial neural networks (RBF-ANN). A separately prepared verification data set was used to confirm the calibrations, which were built from the original and first derivative data matrices of the voltammograms. On the basis relative prediction errors and recoveries of the analytes, the RBF-ANN and the DPLS (D - first derivative spectra) models performed best and are particularly recommended for application. The DPLS calibration model was applied satisfactorily for the prediction of the three analytes from market vegetables and lake water samples.

Integrated analysis of DNA-methylation and gene expression using high-dimensional penalized regression: a cohort study on bone mineral density in postmenopausal women.

PubMed

Lien, Tonje G; Borgan, Ørnulf; Reppe, Sjur; Gautvik, Kaare; Glad, Ingrid Kristine

2018-03-07

Using high-dimensional penalized regression we studied genome-wide DNA-methylation in bone biopsies of 80 postmenopausal women in relation to their bone mineral density (BMD). The women showed BMD varying from severely osteoporotic to normal. Global gene expression data from the same individuals was available, and since DNA-methylation often affects gene expression, the overall aim of this paper was to include both of these omics data sets into an integrated analysis. The classical penalized regression uses one penalty, but we incorporated individual penalties for each of the DNA-methylation sites. These individual penalties were guided by the strength of association between DNA-methylations and gene transcript levels. DNA-methylations that were highly associated to one or more transcripts got lower penalties and were therefore favored compared to DNA-methylations showing less association to expression. Because of the complex pathways and interactions among genes, we investigated both the association between DNA-methylations and their corresponding cis gene, as well as the association between DNA-methylations and trans-located genes. Two integrating penalized methods were used: first, an adaptive group-regularized ridge regression, and secondly, variable selection was performed through a modified version of the weighted lasso. When information from gene expressions was integrated, predictive performance was considerably improved, in terms of predictive mean square error, compared to classical penalized regression without data integration. We found a 14.7% improvement in the ridge regression case and a 17% improvement for the lasso case. Our version of the weighted lasso with data integration found a list of 22 interesting methylation sites. Several corresponded to genes that are known to be important in bone formation. Using BMD as response and these 22 methylation sites as covariates, least square regression analyses resulted in R 2 =0.726, comparable to an average R 2 =0.438 for 10000 randomly selected groups of DNA-methylations with group size 22. Two recent types of penalized regression methods were adapted to integrate DNA-methylation and their association to gene expression in the analysis of bone mineral density. In both cases predictions clearly benefit from including the additional information on gene expressions.

A Model Comparison for Count Data with a Positively Skewed Distribution with an Application to the Number of University Mathematics Courses Completed

ERIC Educational Resources Information Center

Liou, Pey-Yan

2009-01-01

The current study examines three regression models: OLS (ordinary least square) linear regression, Poisson regression, and negative binomial regression for analyzing count data. Simulation results show that the OLS regression model performed better than the others, since it did not produce more false statistically significant relationships than…

A partial least square regression method to quantitatively retrieve soil salinity using hyper-spectral reflectance data

NASA Astrophysics Data System (ADS)

Qu, Yonghua; Jiao, Siong; Lin, Xudong

2008-10-01

Hetao Irrigation District located in Inner Mongolia, is one of the three largest irrigated area in China. In the irrigational agriculture region, for the reasons that many efforts have been put on irrigation rather than on drainage, as a result much sedimentary salt that usually is solved in water has been deposited in surface soil. So there has arisen a problem in such irrigation district that soil salinity has become a chief fact which causes land degrading. Remote sensing technology is an efficiency way to map the salinity in regional scale. In the principle of remote sensing, soil spectrum is one of the most important indications which can be used to reflect the status of soil salinity. In the past decades, many efforts have been made to reveal the spectrum characteristics of the salinized soil, such as the traditional statistic regression method. But it also has been found that when the hyper-spectral reflectance data are considered, the traditional regression method can't be treat the large dimension data, because the hyper-spectral data usually have too higher spectral band number. In this paper, a partial least squares regression (PLSR) model was established based on the statistical analysis on the soil salinity and the reflectance of hyper-spectral. Dataset were collect through the field soil samples were collected in the region of Hetao irrigation from the end of July to the beginning of August. The independent validation using data which are not included in the calibration model reveals that the proposed model can predicate the main soil components such as the content of total ions(S%), PH with higher determination coefficients(R2) of 0.728 and 0.715 respectively. And the rate of prediction to deviation(RPD) of the above predicted value are larger than 1.6, which indicates that the calibrated PLSR model can be used as a tool to retrieve soil salinity with accurate results. When the PLSR model's regression coefficients were aggregated according to the wavelength of visual (blue, green, red) and near infrared bands of LandSat Thematic Mapper(TM) sensor, some significant response values were observed, which indicates that the proposed method in this paper can be used to analysis the remotely sensed data from the space-boarded platform.

Quantitative methods for compensation of matrix effects and self-absorption in Laser Induced Breakdown Spectroscopy signals of solids

NASA Astrophysics Data System (ADS)

Takahashi, Tomoko; Thornton, Blair

2017-12-01

This paper reviews methods to compensate for matrix effects and self-absorption during quantitative analysis of compositions of solids measured using Laser Induced Breakdown Spectroscopy (LIBS) and their applications to in-situ analysis. Methods to reduce matrix and self-absorption effects on calibration curves are first introduced. The conditions where calibration curves are applicable to quantification of compositions of solid samples and their limitations are discussed. While calibration-free LIBS (CF-LIBS), which corrects matrix effects theoretically based on the Boltzmann distribution law and Saha equation, has been applied in a number of studies, requirements need to be satisfied for the calculation of chemical compositions to be valid. Also, peaks of all elements contained in the target need to be detected, which is a bottleneck for in-situ analysis of unknown materials. Multivariate analysis techniques are gaining momentum in LIBS analysis. Among the available techniques, principal component regression (PCR) analysis and partial least squares (PLS) regression analysis, which can extract related information to compositions from all spectral data, are widely established methods and have been applied to various fields including in-situ applications in air and for planetary explorations. Artificial neural networks (ANNs), where non-linear effects can be modelled, have also been investigated as a quantitative method and their applications are introduced. The ability to make quantitative estimates based on LIBS signals is seen as a key element for the technique to gain wider acceptance as an analytical method, especially in in-situ applications. In order to accelerate this process, it is recommended that the accuracy should be described using common figures of merit which express the overall normalised accuracy, such as the normalised root mean square errors (NRMSEs), when comparing the accuracy obtained from different setups and analytical methods.

Using Quantile and Asymmetric Least Squares Regression for Optimal Risk Adjustment.

PubMed

Lorenz, Normann

2017-06-01

In this paper, we analyze optimal risk adjustment for direct risk selection (DRS). Integrating insurers' activities for risk selection into a discrete choice model of individuals' health insurance choice shows that DRS has the structure of a contest. For the contest success function (csf) used in most of the contest literature (the Tullock-csf), optimal transfers for a risk adjustment scheme have to be determined by means of a restricted quantile regression, irrespective of whether insurers are primarily engaged in positive DRS (attracting low risks) or negative DRS (repelling high risks). This is at odds with the common practice of determining transfers by means of a least squares regression. However, this common practice can be rationalized for a new csf, but only if positive and negative DRSs are equally important; if they are not, optimal transfers have to be calculated by means of a restricted asymmetric least squares regression. Using data from German and Swiss health insurers, we find considerable differences between the three types of regressions. Optimal transfers therefore critically depend on which csf represents insurers' incentives for DRS and, if it is not the Tullock-csf, whether insurers are primarily engaged in positive or negative DRS. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Determination of alcohol and extract concentration in beer samples using a combined method of near-infrared (NIR) spectroscopy and refractometry.

PubMed

Castritius, Stefan; Kron, Alexander; Schäfer, Thomas; Rädle, Matthias; Harms, Diedrich

2010-12-22

A new approach of combination of near-infrared (NIR) spectroscopy and refractometry was developed in this work to determine the concentration of alcohol and real extract in various beer samples. A partial least-squares (PLS) regression, as multivariate calibration method, was used to evaluate the correlation between the data of spectroscopy/refractometry and alcohol/extract concentration. This multivariate combination of spectroscopy and refractometry enhanced the precision in the determination of alcohol, compared to single spectroscopy measurements, due to the effect of high extract concentration on the spectral data, especially of nonalcoholic beer samples. For NIR calibration, two mathematical pretreatments (first-order derivation and linear baseline correction) were applied to eliminate light scattering effects. A sample grouping of the refractometry data was also applied to increase the accuracy of the determined concentration. The root mean squared errors of validation (RMSEV) of the validation process concerning alcohol and extract concentration were 0.23 Mas% (method A), 0.12 Mas% (method B), and 0.19 Mas% (method C) and 0.11 Mas% (method A), 0.11 Mas% (method B), and 0.11 Mas% (method C), respectively.

Retrieving relevant factors with exploratory SEM and principal-covariate regression: A comparison.

PubMed

Vervloet, Marlies; Van den Noortgate, Wim; Ceulemans, Eva

2018-02-12

Behavioral researchers often linearly regress a criterion on multiple predictors, aiming to gain insight into the relations between the criterion and predictors. Obtaining this insight from the ordinary least squares (OLS) regression solution may be troublesome, because OLS regression weights show only the effect of a predictor on top of the effects of other predictors. Moreover, when the number of predictors grows larger, it becomes likely that the predictors will be highly collinear, which makes the regression weights' estimates unstable (i.e., the "bouncing beta" problem). Among other procedures, dimension-reduction-based methods have been proposed for dealing with these problems. These methods yield insight into the data by reducing the predictors to a smaller number of summarizing variables and regressing the criterion on these summarizing variables. Two promising methods are principal-covariate regression (PCovR) and exploratory structural equation modeling (ESEM). Both simultaneously optimize reduction and prediction, but they are based on different frameworks. The resulting solutions have not yet been compared; it is thus unclear what the strengths and weaknesses are of both methods. In this article, we focus on the extents to which PCovR and ESEM are able to extract the factors that truly underlie the predictor scores and can predict a single criterion. The results of two simulation studies showed that for a typical behavioral dataset, ESEM (using the BIC for model selection) in this regard is successful more often than PCovR. Yet, in 93% of the datasets PCovR performed equally well, and in the case of 48 predictors, 100 observations, and large differences in the strengths of the factors, PCovR even outperformed ESEM.

SUPPLEMENTARY COMPARISON: EUROMET.L-S10 Comparison of squareness measurements

NASA Astrophysics Data System (ADS)

Mokros, Jiri

2005-01-01

The idea of performing a comparison of squareness resulted from the need to review the MRA Appendix C, Category 90° square. At its meeting in October 1999 (in Prague) it was decided upon a first comparison of squareness measurements in the framework of EUROMET, numbered #570, starting in 2000, with the Slovak Institute of Metrology (SMU) as the pilot laboratory. During the preparation stage of the project, it was agreed that it should be submitted as a EUROMET supplementary comparison in the framework of the Mutual Recognition Arrangement (MRA) of the Metre Convention and would boost confidence in calibration and measurement certificates issued by the participating national metrology institutes. The aim of the comparison of squareness measurement was to compare and verify the declared calibration measurement capabilities of participating laboratories and to investigate the effect of systematic influences in the measurement process and their elimination. Eleven NMIs from the EUROMET region carried out this project. Two standards were calibrated: granite squareness standard of rectangular shape, cylindrical squareness standard of steel with marked positions for the profile lines. The following parameters had to be calibrated: granite squareness standard: interior angle γB between two lines AB and AC (envelope - LS regression) fitted through the measured profiles, and/or granite squareness standard: interior angle γLS between two LS regression lines AB and AC fitted through the measured profiles, cylindrical squareness standard: interior angles γ0°, γ90°, γ180°, γ270° between the LS regression line fitted through the measurement profiles at 0°, 90°, 180°, 270° and the envelope plane of the basis (resting on a surface plate), local LS straightness deviation for all measured profiles (2 and 4) of both standards. The results of the comparison are the deviations of profiles and angles measured by the individual NMIs from the reference values. These resulted from the weighted mean of data from participating laboratories, while some of them were excluded on the basis of statistical evaluation. Graphical interpretations of all deviations are contained in the Final Report. In order to compare the individual deviations mutually (25 profiles for the granite square and 44 profiles for the cylinder), graphical illustrations of 'standard deviations' and both extreme values (max. and min.) of deviations were created. This regional supplementary comparison has provided independent information about the metrological properties of the measuring equipment and method used by the participating NMIs. The Final Report does not contain the En values. Participants could not estimate some contributions in the uncertainty budget on the basis of previous comparisons, since no comparison of this kind had ever been organized. Therefore the En value cannot reflect the actual state of the given NMI. Instead of En, an analysis has been performed by means of the Grubbs test according to ISO 5725-2. This comparison provided information about the state of provision of metrological services in the field of big squares measurement. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by EUROMET, according to the provisions of the Mutual Recognition Arrangement (MRA).

New strategy for determination of anthocyanins, polyphenols and antioxidant capacity of Brassica oleracea liquid extract using infrared spectroscopies and multivariate regression

NASA Astrophysics Data System (ADS)

de Oliveira, Isadora R. N.; Roque, Jussara V.; Maia, Mariza P.; Stringheta, Paulo C.; Teófilo, Reinaldo F.

2018-04-01

A new method was developed to determine the antioxidant properties of red cabbage extract (Brassica oleracea) by mid (MID) and near (NIR) infrared spectroscopies and partial least squares (PLS) regression. A 70% (v/v) ethanolic extract of red cabbage was concentrated to 9° Brix and further diluted (12 to 100%) in water. The dilutions were used as external standards for the building of PLS models. For the first time, this strategy was applied for building multivariate regression models. Reference analyses and spectral data were obtained from diluted extracts. The determinate properties were total and monomeric anthocyanins, total polyphenols and antioxidant capacity by ABTS (2,2-azino-bis(3-ethyl-benzothiazoline-6-sulfonate)) and DPPH (2,2-diphenyl-1-picrylhydrazyl) methods. Ordered predictors selection (OPS) and genetic algorithm (GA) were used for feature selection before PLS regression (PLS-1). In addition, a PLS-2 regression was applied to all properties simultaneously. PLS-1 models provided more predictive models than did PLS-2 regression. PLS-OPS and PLS-GA models presented excellent prediction results with a correlation coefficient higher than 0.98. However, the best models were obtained using PLS and variable selection with the OPS algorithm and the models based on NIR spectra were considered more predictive for all properties. Then, these models provided a simple, rapid and accurate method for determination of red cabbage extract antioxidant properties and its suitability for use in the food industry.

Toward laboratory blood test-comparable photometric assessments for anemia in veterinary hematology

NASA Astrophysics Data System (ADS)

Kim, Taehoon; Choi, Seung Ho; Lambert-Cheatham, Nathan; Xu, Zhengbin; Kritchevsky, Janice E.; Bertin, Francois-René; Kim, Young L.

2016-10-01

Anemia associated with intestinal parasites and malnutrition is the leading cause of morbidity and mortality in small ruminants worldwide. Qualitative scoring of conjunctival redness has been developed so that farmers can gauge anemia in sheep and goats to identify animals that require treatment. For clinically relevant anemia diagnosis, complete blood count-comparable quantitative methods often rely on complicated and expensive optical instruments, requiring detailed spectral information of hemoglobin. We report experimental and numerical results for simple, yet reliable, noninvasive hemoglobin detection that can be correlated with laboratory-based blood hemoglobin testing for anemia diagnosis. In our pilot animal study using calves, we exploit the third eyelid (i.e., palpebral conjunctiva) as an effective sensing site. To further test spectrometer-free (or spectrometerless) hemoglobin assessments, we implement full spectral reconstruction from RGB data and partial least square regression. The unique combination of RGB-based spectral reconstruction and partial least square regression could potentially offer uncomplicated instrumentation and avoid the use of a spectrometer, which is vital for realizing a compact and inexpensive hematology device for quantitative anemia detection in the farm field.

Toward laboratory blood test-comparable photometric assessments for anemia in veterinary hematology.

PubMed

Kim, Taehoon; Choi, Seung Ho; Lambert-Cheatham, Nathan; Xu, Zhengbin; Kritchevsky, Janice E; Bertin, Francois-René; Kim, Young L

2016-10-01

Anemia associated with intestinal parasites and malnutrition is the leading cause of morbidity and mortality in small ruminants worldwide. Qualitative scoring of conjunctival redness has been developed so that farmers can gauge anemia in sheep and goats to identify animals that require treatment. For clinically relevant anemia diagnosis, complete blood count-comparable quantitative methods often rely on complicated and expensive optical instruments, requiring detailed spectral information of hemoglobin. We report experimental and numerical results for simple, yet reliable, noninvasive hemoglobin detection that can be correlated with laboratory-based blood hemoglobin testing for anemia diagnosis. In our pilot animal study using calves, we exploit the third eyelid (i.e., palpebral conjunctiva) as an effective sensing site. To further test spectrometer-free (or spectrometerless) hemoglobin assessments, we implement full spectral reconstruction from RGB data and partial least square regression. The unique combination of RGB-based spectral reconstruction and partial least square regression could potentially offer uncomplicated instrumentation and avoid the use of a spectrometer, which is vital for realizing a compact and inexpensive hematology device for quantitative anemia detection in the farm field.

Relationship between risk factors and activities of daily living using modified Shah Barthel Index in stroke patients

NASA Astrophysics Data System (ADS)

Kusumaningsih, W.; Rachmayanti, S.; Werdhani, R. A.

2017-08-01

Hypertension and diabetes mellitus are the most common risk factors of stroke. The study aimed to determine the relationship between hypertension and diabetes mellitus risk factors and dependence on assistance with activities of daily living in chronic stroke patients. The study used an analytical observational cross-sectional design. The study’s sample included 44 stroke patients selected using the quota sampling method. The relationship between the variables was analyzed using the bivariate chi-squared test and multivariate logistic regression. Based on the chi-squared test, the relationship between the Modified Shah Barthel Index (MSBI) score and hypertension and diabetes mellitus as stroke risk factors, were p = 0.122 and p = 0.002, respectively. The logistic regression results suggest that hypertension and diabetes mellitus are stroke risk factors related to the MSBI score: p = 0.076 (OR 4.076; CI 95% 0.861-19.297) and p = 0.007 (OR 22.690; CI 95% 2.332-220.722), respectively. Diabetes mellitus is the most prominent risk factor of severe dependency on assistance with activities of daily living in chronic stroke patients.

Methods for estimating flood frequency in Montana based on data through water year 1998

USGS Publications Warehouse

Parrett, Charles; Johnson, Dave R.

2004-01-01

Annual peak discharges having recurrence intervals of 2, 5, 10, 25, 50, 100, 200, and 500 years (T-year floods) were determined for 660 gaged sites in Montana and in adjacent areas of Idaho, Wyoming, and Canada, based on data through water year 1998. The updated flood-frequency information was subsequently used in regression analyses, either ordinary or generalized least squares, to develop equations relating T-year floods to various basin and climatic characteristics, equations relating T-year floods to active-channel width, and equations relating T-year floods to bankfull width. The equations can be used to estimate flood frequency at ungaged sites. Montana was divided into eight regions, within which flood characteristics were considered to be reasonably homogeneous, and the three sets of regression equations were developed for each region. A measure of the overall reliability of the regression equations is the average standard error of prediction. The average standard errors of prediction for the equations based on basin and climatic characteristics ranged from 37.4 percent to 134.1 percent. Average standard errors of prediction for the equations based on active-channel width ranged from 57.2 percent to 141.3 percent. Average standard errors of prediction for the equations based on bankfull width ranged from 63.1 percent to 155.5 percent. In most regions, the equations based on basin and climatic characteristics generally had smaller average standard errors of prediction than equations based on active-channel or bankfull width. An exception was the Southeast Plains Region, where all equations based on active-channel width had smaller average standard errors of prediction than equations based on basin and climatic characteristics or bankfull width. Methods for weighting estimates derived from the basin- and climatic-characteristic equations and the channel-width equations also were developed. The weights were based on the cross correlation of residuals from the different methods and the average standard errors of prediction. When all three methods were combined, the average standard errors of prediction ranged from 37.4 percent to 120.2 percent. Weighting of estimates reduced the standard errors of prediction for all T-year flood estimates in four regions, reduced the standard errors of prediction for some T-year flood estimates in two regions, and provided no reduction in average standard error of prediction in two regions. A computer program for solving the regression equations, weighting estimates, and determining reliability of individual estimates was developed and placed on the USGS Montana District World Wide Web page. A new regression method, termed Region of Influence regression, also was tested. Test results indicated that the Region of Influence method was not as reliable as the regional equations based on generalized least squares regression. Two additional methods for estimating flood frequency at ungaged sites located on the same streams as gaged sites also are described. The first method, based on a drainage-area-ratio adjustment, is intended for use on streams where the ungaged site of interest is located near a gaged site. The second method, based on interpolation between gaged sites, is intended for use on streams that have two or more streamflow-gaging stations.

Simplified solution for point contact deformation between two elastic solids

NASA Technical Reports Server (NTRS)

Brewe, D. E.; Hamrock, B. J.

1976-01-01

A linear-regression by the method of least squares is made on the geometric variables that occur in the equation for point contact deformation. The ellipticity and the complete eliptic integrals of the first and second kind are expressed as a function of the x, y-plane principal radii. The ellipticity was varied from 1 (circular contact) to 10 (a configuration approaching line contact). These simplified equations enable one to calculate easily the point-contact deformation to within 3 percent without resorting to charts or numerical methods.

Near infra red spectroscopy as a multivariate process analytical tool for predicting pharmaceutical co-crystal concentration.

PubMed

Wood, Clive; Alwati, Abdolati; Halsey, Sheelagh; Gough, Tim; Brown, Elaine; Kelly, Adrian; Paradkar, Anant

2016-09-10

The use of near infra red spectroscopy to predict the concentration of two pharmaceutical co-crystals; 1:1 ibuprofen-nicotinamide (IBU-NIC) and 1:1 carbamazepine-nicotinamide (CBZ-NIC) has been evaluated. A partial least squares (PLS) regression model was developed for both co-crystal pairs using sets of standard samples to create calibration and validation data sets with which to build and validate the models. Parameters such as the root mean square error of calibration (RMSEC), root mean square error of prediction (RMSEP) and correlation coefficient were used to assess the accuracy and linearity of the models. Accurate PLS regression models were created for both co-crystal pairs which can be used to predict the co-crystal concentration in a powder mixture of the co-crystal and the active pharmaceutical ingredient (API). The IBU-NIC model had smaller errors than the CBZ-NIC model, possibly due to the complex CBZ-NIC spectra which could reflect the different arrangement of hydrogen bonding associated with the co-crystal compared to the IBU-NIC co-crystal. These results suggest that NIR spectroscopy can be used as a PAT tool during a variety of pharmaceutical co-crystal manufacturing methods and the presented data will facilitate future offline and in-line NIR studies involving pharmaceutical co-crystals. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.

Examination of Parameters Affecting the House Prices by Multiple Regression Analysis and its Contributions to Earthquake-Based Urban Transformation

NASA Astrophysics Data System (ADS)

Denli, H. H.; Durmus, B.

2016-12-01

The purpose of this study is to examine the factors which may affect the apartment prices with multiple linear regression analysis models and visualize the results by value maps. The study is focused on a county of Istanbul - Turkey. Totally 390 apartments around the county Umraniye are evaluated due to their physical and locational conditions. The identification of factors affecting the price of apartments in the county with a population of approximately 600k is expected to provide a significant contribution to the apartment market.Physical factors are selected as the age, number of rooms, size, floor numbers of the building and the floor that the apartment is positioned in. Positional factors are selected as the distances to the nearest hospital, school, park and police station. Totally ten physical and locational parameters are examined by regression analysis.After the regression analysis has been performed, value maps are composed from the parameters age, price and price per square meters. The most significant of the composed maps is the price per square meters map. Results show that the location of the apartment has the most influence to the square meter price information of the apartment. A different practice is developed from the composed maps by searching the ability of using price per square meters map in urban transformation practices. By marking the buildings older than 15 years in the price per square meters map, a different and new interpretation has been made to determine the buildings, to which should be given priority during an urban transformation in the county.This county is very close to the North Anatolian Fault zone and is under the threat of earthquakes. By marking the apartments older than 15 years on the price per square meters map, both older and expensive square meters apartments list can be gathered. By the help of this list, the priority could be given to the selected higher valued old apartments to support the economy of the country during an earthquake loss. We may call this urban transformation as earthquake-based urban transformation.

Distribution of Hydroxyl Groups in Kukersite Shale Oil: Quantitative Determination Using Fourier Transform Infrared (FT-IR) Spectroscopy.

PubMed

Baird, Zachariah Steven; Oja, Vahur; Järvik, Oliver

2015-05-01

This article describes the use of Fourier transform infrared (FT-IR) spectroscopy to quantitatively measure the hydroxyl concentrations among narrow boiling shale oil cuts. Shale oil samples were from an industrial solid heat carrier retort. Reference values were measured by titration and were used to create a partial least squares regression model from FT-IR data. The model had a root mean squared error (RMSE) of 0.44 wt% OH. This method was then used to study the distribution of hydroxyl groups among more than 100 shale oil cuts, which showed that hydroxyl content increased with the average boiling point of the cut up to about 350 °C and then leveled off and decreased.

Irradiation dose detection of irradiated milk powder using visible and near-infrared spectroscopy and chemometrics.

PubMed

Kong, W W; Zhang, C; Liu, F; Gong, A P; He, Y

2013-08-01

The objective of this study was to examine the possibility of applying visible and near-infrared spectroscopy to the quantitative detection of irradiation dose of irradiated milk powder. A total of 150 samples were used: 100 for the calibration set and 50 for the validation set. The samples were irradiated at 5 different dose levels in the dose range 0 to 6.0 kGy. Six different pretreatment methods were compared. The prediction results of full spectra given by linear and nonlinear calibration methods suggested that Savitzky-Golay smoothing and first derivative were suitable pretreatment methods in this study. Regression coefficient analysis was applied to select effective wavelengths (EW). Less than 10 EW were selected and they were useful for portable detection instrument or sensor development. Partial least squares, extreme learning machine, and least squares support vector machine were used. The best prediction performance was achieved by the EW-extreme learning machine model with first-derivative spectra, and correlation coefficients=0.97 and root mean square error of prediction=0.844. This study provided a new approach for the fast detection of irradiation dose of milk powder. The results could be helpful for quality detection and safety monitoring of milk powder. Copyright © 2013 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

[Influence of Spectral Pre-Processing on PLS Quantitative Model of Detecting Cu in Navel Orange by LIBS].

PubMed

Li, Wen-bing; Yao, Lin-tao; Liu, Mu-hua; Huang, Lin; Yao, Ming-yin; Chen, Tian-bing; He, Xiu-wen; Yang, Ping; Hu, Hui-qin; Nie, Jiang-hui

2015-05-01

Cu in navel orange was detected rapidly by laser-induced breakdown spectroscopy (LIBS) combined with partial least squares (PLS) for quantitative analysis, then the effect on the detection accuracy of the model with different spectral data ptetreatment methods was explored. Spectral data for the 52 Gannan navel orange samples were pretreated by different data smoothing, mean centralized and standard normal variable transform. Then 319~338 nm wavelength section containing characteristic spectral lines of Cu was selected to build PLS models, the main evaluation indexes of models such as regression coefficient (r), root mean square error of cross validation (RMSECV) and the root mean square error of prediction (RMSEP) were compared and analyzed. Three indicators of PLS model after 13 points smoothing and processing of the mean center were found reaching 0. 992 8, 3. 43 and 3. 4 respectively, the average relative error of prediction model is only 5. 55%, and in one word, the quality of calibration and prediction of this model are the best results. The results show that selecting the appropriate data pre-processing method, the prediction accuracy of PLS quantitative model of fruits and vegetables detected by LIBS can be improved effectively, providing a new method for fast and accurate detection of fruits and vegetables by LIBS.

A weighted least squares estimation of the polynomial regression model on paddy production in the area of Kedah and Perlis

NASA Astrophysics Data System (ADS)

Musa, Rosliza; Ali, Zalila; Baharum, Adam; Nor, Norlida Mohd

2017-08-01

The linear regression model assumes that all random error components are identically and independently distributed with constant variance. Hence, each data point provides equally precise information about the deterministic part of the total variation. In other words, the standard deviations of the error terms are constant over all values of the predictor variables. When the assumption of constant variance is violated, the ordinary least squares estimator of regression coefficient lost its property of minimum variance in the class of linear and unbiased estimators. Weighted least squares estimation are often used to maximize the efficiency of parameter estimation. A procedure that treats all of the data equally would give less precisely measured points more influence than they should have and would give highly precise points too little influence. Optimizing the weighted fitting criterion to find the parameter estimates allows the weights to determine the contribution of each observation to the final parameter estimates. This study used polynomial model with weighted least squares estimation to investigate paddy production of different paddy lots based on paddy cultivation characteristics and environmental characteristics in the area of Kedah and Perlis. The results indicated that factors affecting paddy production are mixture fertilizer application cycle, average temperature, the squared effect of average rainfall, the squared effect of pest and disease, the interaction between acreage with amount of mixture fertilizer, the interaction between paddy variety and NPK fertilizer application cycle and the interaction between pest and disease and NPK fertilizer application cycle.

Approximate median regression for complex survey data with skewed response.

PubMed

Fraser, Raphael André; Lipsitz, Stuart R; Sinha, Debajyoti; Fitzmaurice, Garrett M; Pan, Yi

2016-12-01

The ready availability of public-use data from various large national complex surveys has immense potential for the assessment of population characteristics using regression models. Complex surveys can be used to identify risk factors for important diseases such as cancer. Existing statistical methods based on estimating equations and/or utilizing resampling methods are often not valid with survey data due to complex survey design features. That is, stratification, multistage sampling, and weighting. In this article, we accommodate these design features in the analysis of highly skewed response variables arising from large complex surveys. Specifically, we propose a double-transform-both-sides (DTBS)'based estimating equations approach to estimate the median regression parameters of the highly skewed response; the DTBS approach applies the same Box-Cox type transformation twice to both the outcome and regression function. The usual sandwich variance estimate can be used in our approach, whereas a resampling approach would be needed for a pseudo-likelihood based on minimizing absolute deviations (MAD). Furthermore, the approach is relatively robust to the true underlying distribution, and has much smaller mean square error than a MAD approach. The method is motivated by an analysis of laboratory data on urinary iodine (UI) concentration from the National Health and Nutrition Examination Survey. © 2016, The International Biometric Society.

Approximate Median Regression for Complex Survey Data with Skewed Response

PubMed Central

Fraser, Raphael André; Lipsitz, Stuart R.; Sinha, Debajyoti; Fitzmaurice, Garrett M.; Pan, Yi

2016-01-01

Summary The ready availability of public-use data from various large national complex surveys has immense potential for the assessment of population characteristics using regression models. Complex surveys can be used to identify risk factors for important diseases such as cancer. Existing statistical methods based on estimating equations and/or utilizing resampling methods are often not valid with survey data due to complex survey design features. That is, stratification, multistage sampling and weighting. In this paper, we accommodate these design features in the analysis of highly skewed response variables arising from large complex surveys. Specifically, we propose a double-transform-both-sides (DTBS) based estimating equations approach to estimate the median regression parameters of the highly skewed response; the DTBS approach applies the same Box-Cox type transformation twice to both the outcome and regression function. The usual sandwich variance estimate can be used in our approach, whereas a resampling approach would be needed for a pseudo-likelihood based on minimizing absolute deviations (MAD). Furthermore, the approach is relatively robust to the true underlying distribution, and has much smaller mean square error than a MAD approach. The method is motivated by an analysis of laboratory data on urinary iodine (UI) concentration from the National Health and Nutrition Examination Survey. PMID:27062562

Optical scatterometry of quarter-micron patterns using neural regression

NASA Astrophysics Data System (ADS)

Bischoff, Joerg; Bauer, Joachim J.; Haak, Ulrich; Hutschenreuther, Lutz; Truckenbrodt, Horst

1998-06-01

With shrinking dimensions and increasing chip areas, a rapid and non-destructive full wafer characterization after every patterning cycle is an inevitable necessity. In former publications it was shown that Optical Scatterometry (OS) has the potential to push the attainable feature limits of optical techniques from 0.8 . . . 0.5 microns for imaging methods down to 0.1 micron and below. Thus the demands of future metrology can be met. Basically being a nonimaging method, OS combines light scatter (or diffraction) measurements with modern data analysis schemes to solve the inverse scatter issue. For very fine patterns with lambda-to-pitch ratios grater than one, the specular reflected light versus the incidence angle is recorded. Usually, the data analysis comprises two steps -- a training cycle connected the a rigorous forward modeling and the prediction itself. Until now, two data analysis schemes are usually applied -- the multivariate regression based Partial Least Squares method (PLS) and a look-up-table technique which is also referred to as Minimum Mean Square Error approach (MMSE). Both methods are afflicted with serious drawbacks. On the one hand, the prediction accuracy of multivariate regression schemes degrades with larger parameter ranges due to the linearization properties of the method. On the other hand, look-up-table methods are rather time consuming during prediction thus prolonging the processing time and reducing the throughput. An alternate method is an Artificial Neural Network (ANN) based regression which combines the advantages of multivariate regression and MMSE. Due to the versatility of a neural network, not only can its structure be adapted more properly to the scatter problem, but also the nonlinearity of the neuronal transfer functions mimic the nonlinear behavior of optical diffraction processes more adequately. In spite of these pleasant properties, the prediction speed of ANN regression is comparable with that of the PLS-method. In this paper, the viability and performance of ANN-regression will be demonstrated with the example of sub-quarter-micron resist metrology. To this end, 0.25 micrometer line/space patterns have been printed in positive photoresist by means of DUV projection lithography. In order to evaluate the total metrology chain from light scatter measurement through data analysis, a thorough modeling has been performed. Assuming a trapezoidal shape of the developed resist profile, a training data set was generated by means of the Rigorous Coupled Wave Approach (RCWA). After training the model, a second data set was computed and deteriorated by Gaussian noise to imitate real measuring conditions. Then, these data have been fed into the models established before resulting in a Standard Error of Prediction (SEP) which corresponds to the measuring accuracy. Even with putting only little effort in the design of a back-propagation network, the ANN is clearly superior to the PLS-method. Depending on whether a network with one or two hidden layers was used, accuracy gains between 2 and 5 can be achieved compared with PLS regression. Furthermore, the ANN is less noise sensitive, for there is only a doubling of the SEP at 5% noise for ANN whereas for PLS the accuracy degrades rapidly with increasing noise. The accuracy gain also depends on the light polarization and on the measured parameters. Finally, these results have been proven experimentally, where the OS-results are in good accordance with the profiles obtained from cross- sectioning micrographs.

Model Estimation Using Ridge Regression with the Variance Normalization Criterion. Interim Report No. 2. The Education and Inequality in Canada Project.

ERIC Educational Resources Information Center

Lee, Wan-Fung; Bulcock, Jeffrey Wilson

The purposes of this study are: (1) to demonstrate the superiority of simple ridge regression over ordinary least squares regression through theoretical argument and empirical example; (2) to modify ridge regression through use of the variance normalization criterion; and (3) to demonstrate the superiority of simple ridge regression based on the…

Determining Sample Size for Accurate Estimation of the Squared Multiple Correlation Coefficient.

ERIC Educational Resources Information Center

Algina, James; Olejnik, Stephen

2000-01-01

Discusses determining sample size for estimation of the squared multiple correlation coefficient and presents regression equations that permit determination of the sample size for estimating this parameter for up to 20 predictor variables. (SLD)

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

NASA Astrophysics Data System (ADS)

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.

Multivariate analysis of nystatin and metronidazole in a semi-solid matrix by means of diffuse reflectance NIR spectroscopy and PLS regression.

PubMed

Baratieri, Sabrina C; Barbosa, Juliana M; Freitas, Matheus P; Martins, José A

2006-01-23

A multivariate method of analysis of nystatin and metronidazole in a semi-solid matrix, based on diffuse reflectance NIR measurements and partial least squares regression, is reported. The product, a vaginal cream used in the antifungal and antibacterial treatment, is usually, quantitatively analyzed through microbiological tests (nystatin) and HPLC technique (metronidazole), according to pharmacopeial procedures. However, near infrared spectroscopy has demonstrated to be a valuable tool for content determination, given the rapidity and scope of the method. In the present study, it was successfully applied in the prediction of nystatin (even in low concentrations, ca. 0.3-0.4%, w/w, which is around 100,000 IU/5g) and metronidazole contents, as demonstrated by some figures of merit, namely linearity, precision (mean and repeatability) and accuracy.

Study relationship between inorganic and organic coal analysis with gross calorific value by multiple regression and ANFIS

USGS Publications Warehouse

Chelgani, S.C.; Hart, B.; Grady, W.C.; Hower, J.C.

2011-01-01

The relationship between maceral content plus mineral matter and gross calorific value (GCV) for a wide range of West Virginia coal samples (from 6518 to 15330 BTU/lb; 15.16 to 35.66MJ/kg) has been investigated by multivariable regression and adaptive neuro-fuzzy inference system (ANFIS). The stepwise least square mathematical method comparison between liptinite, vitrinite, plus mineral matter as input data sets with measured GCV reported a nonlinear correlation coefficient (R2) of 0.83. Using the same data set the correlation between the predicted GCV from the ANFIS model and the actual GCV reported a R2 value of 0.96. It was determined that the GCV-based prediction methods, as used in this article, can provide a reasonable estimation of GCV. Copyright ?? Taylor & Francis Group, LLC.

Do knowledge and cultural perceptions of modern female contraceptives predict male involvement in Ayete, Nigeria?

PubMed

Sanusi, A; Akinyemi, Oluwaseun O; Onoviran, Oghemetega O

2014-12-01

Male involvement is crucial to female contraceptive use. This study examined how male knowledge and cultural perceptions of modern female contraceptives influence involvement in contraceptive use. A cross-sectional survey of 389 men from Ayete, Nigeria was used to regress a continuous male involvement score on demographic variables, knowledge of at least one method of modern female contraception and a scored male perception variable using Ordinary Least Squares regression. Controlling for perception, the knowledge of at least one method of modern female contraception was not significantly associated with a change in male involvement (p=0.264). Increasing positive perception was associated with higher male involvement scores (p=0.001). Higher educated males, those with a current desire to have children and males whose partners were currently using a method had greater male involvement scores (p<0.05). Policy and intervention efforts should be focused on changing cultural perceptions, in addition to providing in-depth knowledge of contraceptive methods.

Missing-value estimation using linear and non-linear regression with Bayesian gene selection.

PubMed

Zhou, Xiaobo; Wang, Xiaodong; Dougherty, Edward R

2003-11-22

Data from microarray experiments are usually in the form of large matrices of expression levels of genes under different experimental conditions. Owing to various reasons, there are frequently missing values. Estimating these missing values is important because they affect downstream analysis, such as clustering, classification and network design. Several methods of missing-value estimation are in use. The problem has two parts: (1) selection of genes for estimation and (2) design of an estimation rule. We propose Bayesian variable selection to obtain genes to be used for estimation, and employ both linear and nonlinear regression for the estimation rule itself. Fast implementation issues for these methods are discussed, including the use of QR decomposition for parameter estimation. The proposed methods are tested on data sets arising from hereditary breast cancer and small round blue-cell tumors. The results compare very favorably with currently used methods based on the normalized root-mean-square error. The appendix is available from http://gspsnap.tamu.edu/gspweb/zxb/missing_zxb/ (user: gspweb; passwd: gsplab).

Functional Relationships and Regression Analysis.

ERIC Educational Resources Information Center

Preece, Peter F. W.

1978-01-01

Using a degenerate multivariate normal model for the distribution of organismic variables, the form of least-squares regression analysis required to estimate a linear functional relationship between variables is derived. It is suggested that the two conventional regression lines may be considered to describe functional, not merely statistical,…

Methods for estimating annual exceedance-probability discharges for streams in Iowa, based on data through water year 2010

USGS Publications Warehouse

Eash, David A.; Barnes, Kimberlee K.; Veilleux, Andrea G.

2013-01-01

A statewide study was performed to develop regional regression equations for estimating selected annual exceedance-probability statistics for ungaged stream sites in Iowa. The study area comprises streamgages located within Iowa and 50 miles beyond the State’s borders. Annual exceedance-probability estimates were computed for 518 streamgages by using the expected moments algorithm to fit a Pearson Type III distribution to the logarithms of annual peak discharges for each streamgage using annual peak-discharge data through 2010. The estimation of the selected statistics included a Bayesian weighted least-squares/generalized least-squares regression analysis to update regional skew coefficients for the 518 streamgages. Low-outlier and historic information were incorporated into the annual exceedance-probability analyses, and a generalized Grubbs-Beck test was used to detect multiple potentially influential low flows. Also, geographic information system software was used to measure 59 selected basin characteristics for each streamgage. Regional regression analysis, using generalized least-squares regression, was used to develop a set of equations for each flood region in Iowa for estimating discharges for ungaged stream sites with 50-, 20-, 10-, 4-, 2-, 1-, 0.5-, and 0.2-percent annual exceedance probabilities, which are equivalent to annual flood-frequency recurrence intervals of 2, 5, 10, 25, 50, 100, 200, and 500 years, respectively. A total of 394 streamgages were included in the development of regional regression equations for three flood regions (regions 1, 2, and 3) that were defined for Iowa based on landform regions and soil regions. Average standard errors of prediction range from 31.8 to 45.2 percent for flood region 1, 19.4 to 46.8 percent for flood region 2, and 26.5 to 43.1 percent for flood region 3. The pseudo coefficients of determination for the generalized least-squares equations range from 90.8 to 96.2 percent for flood region 1, 91.5 to 97.9 percent for flood region 2, and 92.4 to 96.0 percent for flood region 3. The regression equations are applicable only to stream sites in Iowa with flows not significantly affected by regulation, diversion, channelization, backwater, or urbanization and with basin characteristics within the range of those used to develop the equations. These regression equations will be implemented within the U.S. Geological Survey StreamStats Web-based geographic information system tool. StreamStats allows users to click on any ungaged site on a river and compute estimates of the eight selected statistics; in addition, 90-percent prediction intervals and the measured basin characteristics for the ungaged sites also are provided by the Web-based tool. StreamStats also allows users to click on any streamgage in Iowa and estimates computed for these eight selected statistics are provided for the streamgage.

Hybrid ICA-Regression: Automatic Identification and Removal of Ocular Artifacts from Electroencephalographic Signals.

PubMed

Mannan, Malik M Naeem; Jeong, Myung Y; Kamran, Muhammad A

2016-01-01

Electroencephalography (EEG) is a portable brain-imaging technique with the advantage of high-temporal resolution that can be used to record electrical activity of the brain. However, it is difficult to analyze EEG signals due to the contamination of ocular artifacts, and which potentially results in misleading conclusions. Also, it is a proven fact that the contamination of ocular artifacts cause to reduce the classification accuracy of a brain-computer interface (BCI). It is therefore very important to remove/reduce these artifacts before the analysis of EEG signals for applications like BCI. In this paper, a hybrid framework that combines independent component analysis (ICA), regression and high-order statistics has been proposed to identify and eliminate artifactual activities from EEG data. We used simulated, experimental and standard EEG signals to evaluate and analyze the effectiveness of the proposed method. Results demonstrate that the proposed method can effectively remove ocular artifacts as well as it can preserve the neuronal signals present in EEG data. A comparison with four methods from literature namely ICA, regression analysis, wavelet-ICA (wICA), and regression-ICA (REGICA) confirms the significantly enhanced performance and effectiveness of the proposed method for removal of ocular activities from EEG, in terms of lower mean square error and mean absolute error values and higher mutual information between reconstructed and original EEG.

Hybrid ICA—Regression: Automatic Identification and Removal of Ocular Artifacts from Electroencephalographic Signals

PubMed Central

Mannan, Malik M. Naeem; Jeong, Myung Y.; Kamran, Muhammad A.

2016-01-01

Electroencephalography (EEG) is a portable brain-imaging technique with the advantage of high-temporal resolution that can be used to record electrical activity of the brain. However, it is difficult to analyze EEG signals due to the contamination of ocular artifacts, and which potentially results in misleading conclusions. Also, it is a proven fact that the contamination of ocular artifacts cause to reduce the classification accuracy of a brain-computer interface (BCI). It is therefore very important to remove/reduce these artifacts before the analysis of EEG signals for applications like BCI. In this paper, a hybrid framework that combines independent component analysis (ICA), regression and high-order statistics has been proposed to identify and eliminate artifactual activities from EEG data. We used simulated, experimental and standard EEG signals to evaluate and analyze the effectiveness of the proposed method. Results demonstrate that the proposed method can effectively remove ocular artifacts as well as it can preserve the neuronal signals present in EEG data. A comparison with four methods from literature namely ICA, regression analysis, wavelet-ICA (wICA), and regression-ICA (REGICA) confirms the significantly enhanced performance and effectiveness of the proposed method for removal of ocular activities from EEG, in terms of lower mean square error and mean absolute error values and higher mutual information between reconstructed and original EEG. PMID:27199714

Prediction models for CO2 emission in Malaysia using best subsets regression and multi-linear regression

NASA Astrophysics Data System (ADS)

Tan, C. H.; Matjafri, M. Z.; Lim, H. S.

2015-10-01

This paper presents the prediction models which analyze and compute the CO2 emission in Malaysia. Each prediction model for CO2 emission will be analyzed based on three main groups which is transportation, electricity and heat production as well as residential buildings and commercial and public services. The prediction models were generated using data obtained from World Bank Open Data. Best subset method will be used to remove irrelevant data and followed by multi linear regression to produce the prediction models. From the results, high R-square (prediction) value was obtained and this implies that the models are reliable to predict the CO2 emission by using specific data. In addition, the CO2 emissions from these three groups are forecasted using trend analysis plots for observation purpose.

Spectroscopic and Chemometric Analysis of Binary and Ternary Edible Oil Mixtures: Qualitative and Quantitative Study.

PubMed

Jović, Ozren; Smolić, Tomislav; Primožič, Ines; Hrenar, Tomica

2016-04-19

The aim of this study was to investigate the feasibility of FTIR-ATR spectroscopy coupled with the multivariate numerical methodology for qualitative and quantitative analysis of binary and ternary edible oil mixtures. Four pure oils (extra virgin olive oil, high oleic sunflower oil, rapeseed oil, and sunflower oil), as well as their 54 binary and 108 ternary mixtures, were analyzed using FTIR-ATR spectroscopy in combination with principal component and discriminant analysis, partial least-squares, and principal component regression. It was found that the composition of all 166 samples can be excellently represented using only the first three principal components describing 98.29% of total variance in the selected spectral range (3035-2989, 1170-1140, 1120-1100, 1093-1047, and 930-890 cm(-1)). Factor scores in 3D space spanned by these three principal components form a tetrahedral-like arrangement: pure oils being at the vertices, binary mixtures at the edges, and ternary mixtures on the faces of a tetrahedron. To confirm the validity of results, we applied several cross-validation methods. Quantitative analysis was performed by minimization of root-mean-square error of cross-validation values regarding the spectral range, derivative order, and choice of method (partial least-squares or principal component regression), which resulted in excellent predictions for test sets (R(2) > 0.99 in all cases). Additionally, experimentally more demanding gas chromatography analysis of fatty acid content was carried out for all specimens, confirming the results obtained by FTIR-ATR coupled with principal component analysis. However, FTIR-ATR provided a considerably better model for prediction of mixture composition than gas chromatography, especially for high oleic sunflower oil.

Spatial Autocorrelation Approaches to Testing Residuals from Least Squares Regression

PubMed Central

Chen, Yanguang

2016-01-01

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

Simultaneous spectrophotometric determination of valsartan and hydrochlorothiazide by H-point standard addition method and partial least squares regression.

PubMed

Lakshmi, Karunanidhi Santhana; Lakshmi, Sivasubramanian

2011-03-01

Simultaneous determination of valsartan and hydrochlorothiazide by the H-point standard additions method (HPSAM) and partial least squares (PLS) calibration is described. Absorbances at a pair of wavelengths, 216 and 228 nm, were monitored with the addition of standard solutions of valsartan. Results of applying HPSAM showed that valsartan and hydrochlorothiazide can be determined simultaneously at concentration ratios varying from 20:1 to 1:15 in a mixed sample. The proposed PLS method does not require chemical separation and spectral graphical procedures for quantitative resolution of mixtures containing the titled compounds. The calibration model was based on absorption spectra in the 200-350 nm range for 25 different mixtures of valsartan and hydrochlorothiazide. Calibration matrices contained 0.5-3 μg mL-1 of both valsartan and hydrochlorothiazide. The standard error of prediction (SEP) for valsartan and hydrochlorothiazide was 0.020 and 0.038 μg mL-1, respectively. Both proposed methods were successfully applied to the determination of valsartan and hydrochlorothiazide in several synthetic and real matrix samples.

Incorporation of prior information on parameters into nonlinear regression groundwater flow models: 2. Applications

USGS Publications Warehouse

Cooley, Richard L.

1983-01-01

This paper investigates factors influencing the degree of improvement in estimates of parameters of a nonlinear regression groundwater flow model by incorporating prior information of unknown reliability. Consideration of expected behavior of the regression solutions and results of a hypothetical modeling problem lead to several general conclusions. First, if the parameters are properly scaled, linearized expressions for the mean square error (MSE) in parameter estimates of a nonlinear model will often behave very nearly as if the model were linear. Second, by using prior information, the MSE in properly scaled parameters can be reduced greatly over the MSE of ordinary least squares estimates of parameters. Third, plots of estimated MSE and the estimated standard deviation of MSE versus an auxiliary parameter (the ridge parameter) specifying the degree of influence of the prior information on regression results can help determine the potential for improvement of parameter estimates. Fourth, proposed criteria can be used to make appropriate choices for the ridge parameter and another parameter expressing degree of overall bias in the prior information. Results of a case study of Truckee Meadows, Reno-Sparks area, Washoe County, Nevada, conform closely to the results of the hypothetical problem. In the Truckee Meadows case, incorporation of prior information did not greatly change the parameter estimates from those obtained by ordinary least squares. However, the analysis showed that both sets of estimates are more reliable than suggested by the standard errors from ordinary least squares.

Quick method (FT-NIR) for the determination of oil and major fatty acids content in whole achenes of milk thistle (Silybum marianum (L.) Gaertn.).

PubMed

Koláčková, Pavla; Růžičková, Gabriela; Gregor, Tomáš; Šišperová, Eliška

2015-08-30

Calibration models for the Fourier transform-near infrared (FT-NIR) instrument were developed for quick and non-destructive determination of oil and fatty acids in whole achenes of milk thistle. Samples with a range of oil and fatty acid levels were collected and their transmittance spectra were obtained by the FT-NIR instrument. Based on these spectra and data gained by the means of the reference method - Soxhlet extraction and gas chromatography (GC) - calibration models were created by means of partial least square (PLS) regression analysis. Precision and accuracy of the calibration models was verified via the cross-validation of validation samples whose spectra were not part of the calibration model and also according to the root mean square error of prediction (RMSEP), root mean square error of calibration (RMSEC), root mean square error of cross-validation (RMSECV) and the validation coefficient of determination (R(2) ). R(2) for whole seeds were 0.96, 0.96, 0.83 and 0.67 and the RMSEP values were 0.76, 1.68, 1.24, 0.54 for oil, linoleic (C18:2), oleic (C18:1) and palmitic (C16:0) acids, respectively. The calibration models are appropriate for the non-destructive determination of oil and fatty acids levels in whole seeds of milk thistle. © 2014 Society of Chemical Industry.

Improving Global Models of Remotely Sensed Ocean Chlorophyll Content Using Partial Least Squares and Geographically Weighted Regression

NASA Astrophysics Data System (ADS)

Gholizadeh, H.; Robeson, S. M.

2015-12-01

Empirical models have been widely used to estimate global chlorophyll content from remotely sensed data. Here, we focus on the standard NASA empirical models that use blue-green band ratios. These band ratio ocean color (OC) algorithms are in the form of fourth-order polynomials and the parameters of these polynomials (i.e. coefficients) are estimated from the NASA bio-Optical Marine Algorithm Data set (NOMAD). Most of the points in this data set have been sampled from tropical and temperate regions. However, polynomial coefficients obtained from this data set are used to estimate chlorophyll content in all ocean regions with different properties such as sea-surface temperature, salinity, and downwelling/upwelling patterns. Further, the polynomial terms in these models are highly correlated. In sum, the limitations of these empirical models are as follows: 1) the independent variables within the empirical models, in their current form, are correlated (multicollinear), and 2) current algorithms are global approaches and are based on the spatial stationarity assumption, so they are independent of location. Multicollinearity problem is resolved by using partial least squares (PLS). PLS, which transforms the data into a set of independent components, can be considered as a combined form of principal component regression (PCR) and multiple regression. Geographically weighted regression (GWR) is also used to investigate the validity of spatial stationarity assumption. GWR solves a regression model over each sample point by using the observations within its neighbourhood. PLS results show that the empirical method underestimates chlorophyll content in high latitudes, including the Southern Ocean region, when compared to PLS (see Figure 1). Cluster analysis of GWR coefficients also shows that the spatial stationarity assumption in empirical models is not likely a valid assumption.

Applying Regression Analysis to Problems in Institutional Research.

ERIC Educational Resources Information Center

Bohannon, Tom R.

1988-01-01

Regression analysis is one of the most frequently used statistical techniques in institutional research. Principles of least squares, model building, residual analysis, influence statistics, and multi-collinearity are described and illustrated. (Author/MSE)

a Comparison Between Two Ols-Based Approaches to Estimating Urban Multifractal Parameters

NASA Astrophysics Data System (ADS)

Huang, Lin-Shan; Chen, Yan-Guang

Multifractal theory provides a new spatial analytical tool for urban studies, but many basic problems remain to be solved. Among various pending issues, the most significant one is how to obtain proper multifractal dimension spectrums. If an algorithm is improperly used, the parameter spectrums will be abnormal. This paper is devoted to investigating two ordinary least squares (OLS)-based approaches for estimating urban multifractal parameters. Using empirical study and comparative analysis, we demonstrate how to utilize the adequate linear regression to calculate multifractal parameters. The OLS regression analysis has two different approaches. One is that the intercept is fixed to zero, and the other is that the intercept is not limited. The results of comparative study show that the zero-intercept regression yields proper multifractal parameter spectrums within certain scale range of moment order, while the common regression method often leads to abnormal multifractal parameter values. A conclusion can be reached that fixing the intercept to zero is a more advisable regression method for multifractal parameters estimation, and the shapes of spectral curves and value ranges of fractal parameters can be employed to diagnose urban problems. This research is helpful for scientists to understand multifractal models and apply a more reasonable technique to multifractal parameter calculations.

Comparison of 3 Methods for Identifying Dietary Patterns Associated With Risk of Disease

PubMed Central

DiBello, Julia R.; Kraft, Peter; McGarvey, Stephen T.; Goldberg, Robert; Campos, Hannia

2008-01-01

Reduced rank regression and partial least-squares regression (PLS) are proposed alternatives to principal component analysis (PCA). Using all 3 methods, the authors derived dietary patterns in Costa Rican data collected on 3,574 cases and controls in 1994–2004 and related the resulting patterns to risk of first incident myocardial infarction. Four dietary patterns associated with myocardial infarction were identified. Factor 1, characterized by high intakes of lean chicken, vegetables, fruit, and polyunsaturated oil, was generated by all 3 dietary pattern methods and was associated with a significantly decreased adjusted risk of myocardial infarction (28%–46%, depending on the method used). PCA and PLS also each yielded a pattern associated with a significantly decreased risk of myocardial infarction (31% and 23%, respectively); this pattern was characterized by moderate intake of alcohol and polyunsaturated oil and low intake of high-fat dairy products. The fourth factor derived from PCA was significantly associated with a 38% increased risk of myocardial infarction and was characterized by high intakes of coffee and palm oil. Contrary to previous studies, the authors found PCA and PLS to produce more patterns associated with cardiovascular disease than reduced rank regression. The most effective method for deriving dietary patterns related to disease may vary depending on the study goals. PMID:18945692

Radioecological modelling of Polonium-210 and Caesium-137 in lichen-reindeer-man and top predators.

PubMed

Persson, Bertil R R; Gjelsvik, Runhild; Holm, Elis

2018-06-01

This work deals with analysis and modelling of the radionuclides 210 Pb and 210 Po in the food-chain lichen-reindeer-man in addition to 210 Po and 137 Cs in top predators. By using the methods of Partial Least Square Regression (PLSR) the atmospheric deposition of 210 Pb and 210 Po is predicted at the sample locations. Dynamic modelling of the activity concentration with differential equations is fitted to the sample data. Reindeer lichen consumption, gastrointestinal absorption, organ distribution and elimination is derived from information in the literature. Dynamic modelling of transfer of 210 Pb and 210 Po to reindeer meat, liver and bone from lichen consumption, fitted well with data from Sweden and Finland from 1966 to 1971. The activity concentration of 210 Pb in the skeleton in man is modelled by using the results of studying the kinetics of lead in skeleton and blood in lead-workers after end of occupational exposure. The result of modelling 210 Pb and 210 Po activity in skeleton matched well with concentrations of 210 Pb and 210 Po in teeth from reindeer-breeders and autopsy bone samples in Finland. The results of 210 Po and 137 Cs in different tissues of wolf, wolverine and lynx previously published, are analysed with multivariate data processing methods such as Principal Component Analysis PCA, and modelled with the method of Projection to Latent Structures, PLS, or Partial Least Square Regression PLSR. Copyright © 2017 Elsevier Ltd. All rights reserved.

Who Will Win?: Predicting the Presidential Election Using Linear Regression

ERIC Educational Resources Information Center

Lamb, John H.

2007-01-01

This article outlines a linear regression activity that engages learners, uses technology, and fosters cooperation. Students generated least-squares linear regression equations using TI-83 Plus[TM] graphing calculators, Microsoft[C] Excel, and paper-and-pencil calculations using derived normal equations to predict the 2004 presidential election.…

Ratio manipulating spectrophotometry versus chemometry as stability indicating methods for cefquinome sulfate determination.

PubMed

Yehia, Ali M; Arafa, Reham M; Abbas, Samah S; Amer, Sawsan M

2016-01-15

Spectral resolution of cefquinome sulfate (CFQ) in the presence of its degradation products was studied. Three selective, accurate and rapid spectrophotometric methods were performed for the determination of CFQ in the presence of either its hydrolytic, oxidative or photo-degradation products. The proposed ratio difference, derivative ratio and mean centering are ratio manipulating spectrophotometric methods that were satisfactorily applied for selective determination of CFQ within linear range of 5.0-40.0 μg mL(-1). Concentration Residuals Augmented Classical Least Squares was applied and evaluated for the determination of the cited drug in the presence of its all degradation products. Traditional Partial Least Squares regression was also applied and benchmarked against the proposed advanced multivariate calibration. Experimentally designed 25 synthetic mixtures of three factors at five levels were used to calibrate and validate the multivariate models. Advanced chemometrics succeeded in quantitative and qualitative analyses of CFQ along with its hydrolytic, oxidative and photo-degradation products. The proposed methods were applied successfully for different pharmaceutical formulations analyses. These developed methods were simple and cost-effective compared with the manufacturer's RP-HPLC method. Copyright © 2015 Elsevier B.V. All rights reserved.

Performance of bias-correction methods for exposure measurement error using repeated measurements with and without missing data.

PubMed

Batistatou, Evridiki; McNamee, Roseanne

2012-12-10

It is known that measurement error leads to bias in assessing exposure effects, which can however, be corrected if independent replicates are available. For expensive replicates, two-stage (2S) studies that produce data 'missing by design', may be preferred over a single-stage (1S) study, because in the second stage, measurement of replicates is restricted to a sample of first-stage subjects. Motivated by an occupational study on the acute effect of carbon black exposure on respiratory morbidity, we compare the performance of several bias-correction methods for both designs in a simulation study: an instrumental variable method (EVROS IV) based on grouping strategies, which had been recommended especially when measurement error is large, the regression calibration and the simulation extrapolation methods. For the 2S design, either the problem of 'missing' data was ignored or the 'missing' data were imputed using multiple imputations. Both in 1S and 2S designs, in the case of small or moderate measurement error, regression calibration was shown to be the preferred approach in terms of root mean square error. For 2S designs, regression calibration as implemented by Stata software is not recommended in contrast to our implementation of this method; the 'problematic' implementation of regression calibration although substantially improved with use of multiple imputations. The EVROS IV method, under a good/fairly good grouping, outperforms the regression calibration approach in both design scenarios when exposure mismeasurement is severe. Both in 1S and 2S designs with moderate or large measurement error, simulation extrapolation severely failed to correct for bias. Copyright © 2012 John Wiley & Sons, Ltd.

The study on the near infrared spectrum technology of sauce component analysis

NASA Astrophysics Data System (ADS)

Li, Shangyu; Zhang, Jun; Chen, Xingdan; Liang, Jingqiu; Wang, Ce

2006-01-01

The author, Shangyu Li, engages in supervising and inspecting the quality of products. In soy sauce manufacturing, quality control of intermediate and final products by many components such as total nitrogen, saltless soluble solids, nitrogen of amino acids and total acid is demanded. Wet chemistry analytical methods need much labor and time for these analyses. In order to compensate for this problem, we used near infrared spectroscopy technology to measure the chemical-composition of soy sauce. In the course of the work, a certain amount of soy sauce was collected and was analyzed by wet chemistry analytical methods. The soy sauce was scanned by two kinds of the spectrometer, the Fourier Transform near infrared spectrometer (FT-NIR spectrometer) and the filter near infrared spectroscopy analyzer. The near infrared spectroscopy of soy sauce was calibrated with the components of wet chemistry methods by partial least squares regression and stepwise multiple linear regression. The contents of saltless soluble solids, total nitrogen, total acid and nitrogen of amino acids were predicted by cross validation. The results are compared with the wet chemistry analytical methods. The correlation coefficient and root-mean-square error of prediction (RMSEP) in the better prediction run were found to be 0.961 and 0.206 for total nitrogen, 0.913 and 1.215 for saltless soluble solids, 0.855 and 0.199 nitrogen of amino acids, 0.966 and 0.231 for total acid, respectively. The results presented here demonstrate that the NIR spectroscopy technology is promising for fast and reliable determination of major components of soy sauce.

Statistical downscaling of precipitation using long short-term memory recurrent neural networks

NASA Astrophysics Data System (ADS)

Misra, Saptarshi; Sarkar, Sudeshna; Mitra, Pabitra

2017-11-01

Hydrological impacts of global climate change on regional scale are generally assessed by downscaling large-scale climatic variables, simulated by General Circulation Models (GCMs), to regional, small-scale hydrometeorological variables like precipitation, temperature, etc. In this study, we propose a new statistical downscaling model based on Recurrent Neural Network with Long Short-Term Memory which captures the spatio-temporal dependencies in local rainfall. The previous studies have used several other methods such as linear regression, quantile regression, kernel regression, beta regression, and artificial neural networks. Deep neural networks and recurrent neural networks have been shown to be highly promising in modeling complex and highly non-linear relationships between input and output variables in different domains and hence we investigated their performance in the task of statistical downscaling. We have tested this model on two datasets—one on precipitation in Mahanadi basin in India and the second on precipitation in Campbell River basin in Canada. Our autoencoder coupled long short-term memory recurrent neural network model performs the best compared to other existing methods on both the datasets with respect to temporal cross-correlation, mean squared error, and capturing the extremes.

August median streamflow on ungaged streams in Eastern Coastal Maine

USGS Publications Warehouse

Lombard, Pamela J.

2004-01-01

Methods for estimating August median streamflow were developed for ungaged, unregulated streams in eastern coastal Maine. The methods apply to streams with drainage areas ranging in size from 0.04 to 73.2 square miles and fraction of basin underlain by a sand and gravel aquifer ranging from 0 to 71 percent. The equations were developed with data from three long-term (greater than or equal to 10 years of record) continuous-record streamflow-gaging stations, 23 partial-record streamflow- gaging stations, and 5 short-term (less than 10 years of record) continuous-record streamflow-gaging stations. A mathematical technique for estimating a standard low-flow statistic, August median streamflow, at partial-record streamflow-gaging stations and short-term continuous-record streamflow-gaging stations was applied by relating base-flow measurements at these stations to concurrent daily streamflows at nearby long-term continuous-record streamflow-gaging stations (index stations). Generalized least-squares regression analysis (GLS) was used to relate estimates of August median streamflow at streamflow-gaging stations to basin characteristics at these same stations to develop equations that can be applied to estimate August median streamflow on ungaged streams. GLS accounts for different periods of record at the gaging stations and the cross correlation of concurrent streamflows among gaging stations. Thirty-one stations were used for the final regression equations. Two basin characteristics?drainage area and fraction of basin underlain by a sand and gravel aquifer?are used in the calculated regression equation to estimate August median streamflow for ungaged streams. The equation has an average standard error of prediction from -27 to 38 percent. A one-variable equation uses only drainage area to estimate August median streamflow when less accuracy is acceptable. This equation has an average standard error of prediction from -30 to 43 percent. Model error is larger than sampling error for both equations, indicating that additional or improved estimates of basin characteristics could be important to improved estimates of low-flow statistics. Weighted estimates of August median streamflow at partial- record or continuous-record gaging stations range from 0.003 to 31.0 cubic feet per second or from 0.1 to 0.6 cubic feet per second per square mile. Estimates of August median streamflow on ungaged streams in eastern coastal Maine, within the range of acceptable explanatory variables, range from 0.003 to 45 cubic feet per second or 0.1 to 0.6 cubic feet per second per square mile. Estimates of August median streamflow per square mile of drainage area generally increase as drainage area and fraction of basin underlain by a sand and gravel aquifer increase.

Neither fixed nor random: weighted least squares meta-regression.

PubMed

Stanley, T D; Doucouliagos, Hristos

2017-03-01

Our study revisits and challenges two core conventional meta-regression estimators: the prevalent use of 'mixed-effects' or random-effects meta-regression analysis and the correction of standard errors that defines fixed-effects meta-regression analysis (FE-MRA). We show how and explain why an unrestricted weighted least squares MRA (WLS-MRA) estimator is superior to conventional random-effects (or mixed-effects) meta-regression when there is publication (or small-sample) bias that is as good as FE-MRA in all cases and better than fixed effects in most practical applications. Simulations and statistical theory show that WLS-MRA provides satisfactory estimates of meta-regression coefficients that are practically equivalent to mixed effects or random effects when there is no publication bias. When there is publication selection bias, WLS-MRA always has smaller bias than mixed effects or random effects. In practical applications, an unrestricted WLS meta-regression is likely to give practically equivalent or superior estimates to fixed-effects, random-effects, and mixed-effects meta-regression approaches. However, random-effects meta-regression remains viable and perhaps somewhat preferable if selection for statistical significance (publication bias) can be ruled out and when random, additive normal heterogeneity is known to directly affect the 'true' regression coefficient. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Regression model development and computational procedures to support estimation of real-time concentrations and loads of selected constituents in two tributaries to Lake Houston near Houston, Texas, 2005-9

USGS Publications Warehouse

Lee, Michael T.; Asquith, William H.; Oden, Timothy D.

2012-01-01

In December 2005, the U.S. Geological Survey (USGS), in cooperation with the City of Houston, Texas, began collecting discrete water-quality samples for nutrients, total organic carbon, bacteria (Escherichia coli and total coliform), atrazine, and suspended sediment at two USGS streamflow-gaging stations that represent watersheds contributing to Lake Houston (08068500 Spring Creek near Spring, Tex., and 08070200 East Fork San Jacinto River near New Caney, Tex.). Data from the discrete water-quality samples collected during 2005–9, in conjunction with continuously monitored real-time data that included streamflow and other physical water-quality properties (specific conductance, pH, water temperature, turbidity, and dissolved oxygen), were used to develop regression models for the estimation of concentrations of water-quality constituents of substantial source watersheds to Lake Houston. The potential explanatory variables included discharge (streamflow), specific conductance, pH, water temperature, turbidity, dissolved oxygen, and time (to account for seasonal variations inherent in some water-quality data). The response variables (the selected constituents) at each site were nitrite plus nitrate nitrogen, total phosphorus, total organic carbon, E. coli, atrazine, and suspended sediment. The explanatory variables provide easily measured quantities to serve as potential surrogate variables to estimate concentrations of the selected constituents through statistical regression. Statistical regression also facilitates accompanying estimates of uncertainty in the form of prediction intervals. Each regression model potentially can be used to estimate concentrations of a given constituent in real time. Among other regression diagnostics, the diagnostics used as indicators of general model reliability and reported herein include the adjusted R-squared, the residual standard error, residual plots, and p-values. Adjusted R-squared values for the Spring Creek models ranged from .582–.922 (dimensionless). The residual standard errors ranged from .073–.447 (base-10 logarithm). Adjusted R-squared values for the East Fork San Jacinto River models ranged from .253–.853 (dimensionless). The residual standard errors ranged from .076–.388 (base-10 logarithm). In conjunction with estimated concentrations, constituent loads can be estimated by multiplying the estimated concentration by the corresponding streamflow and by applying the appropriate conversion factor. The regression models presented in this report are site specific, that is, they are specific to the Spring Creek and East Fork San Jacinto River streamflow-gaging stations; however, the general methods that were developed and documented could be applied to most perennial streams for the purpose of estimating real-time water quality data.

Advantages of geographically weighted regression for modeling benthic substrate in two Greater Yellowstone Ecosystem streams

USGS Publications Warehouse

Sheehan, Kenneth R.; Strager, Michael P.; Welsh, Stuart A.

2013-01-01

Stream habitat assessments are commonplace in fish management, and often involve nonspatial analysis methods for quantifying or predicting habitat, such as ordinary least squares regression (OLS). Spatial relationships, however, often exist among stream habitat variables. For example, water depth, water velocity, and benthic substrate sizes within streams are often spatially correlated and may exhibit spatial nonstationarity or inconsistency in geographic space. Thus, analysis methods should address spatial relationships within habitat datasets. In this study, OLS and a recently developed method, geographically weighted regression (GWR), were used to model benthic substrate from water depth and water velocity data at two stream sites within the Greater Yellowstone Ecosystem. For data collection, each site was represented by a grid of 0.1 m2 cells, where actual values of water depth, water velocity, and benthic substrate class were measured for each cell. Accuracies of regressed substrate class data by OLS and GWR methods were calculated by comparing maps, parameter estimates, and determination coefficient r 2. For analysis of data from both sites, Akaike’s Information Criterion corrected for sample size indicated the best approximating model for the data resulted from GWR and not from OLS. Adjusted r 2 values also supported GWR as a better approach than OLS for prediction of substrate. This study supports GWR (a spatial analysis approach) over nonspatial OLS methods for prediction of habitat for stream habitat assessments.

Stream-channel and watershed delineations and basin-characteristic measurements using lidar elevation data for small drainage basins within the Des Moines Lobe landform region in Iowa

USGS Publications Warehouse

Eash, David A.; Barnes, Kimberlee K.; O'Shea, Padraic S.; Gelder, Brian K.

2018-02-14

Basin-characteristic measurements related to stream length, stream slope, stream density, and stream order have been identified as significant variables for estimation of flood, flow-duration, and low-flow discharges in Iowa. The placement of channel initiation points, however, has always been a matter of individual interpretation, leading to differences in stream definitions between analysts.This study investigated five different methods to define stream initiation using 3-meter light detection and ranging (lidar) digital elevation models (DEMs) data for 17 streamgages with drainage areas less than 50 square miles within the Des Moines Lobe landform region in north-central Iowa. Each DEM was hydrologically enforced and the five stream initiation methods were used to define channel initiation points and the downstream flow paths. The five different methods to define stream initiation were tested side-by-side for three watershed delineations: (1) the total drainage-area delineation, (2) an effective drainage-area delineation of basins based on a 2-percent annual exceedance probability (AEP) 12-hour rainfall, and (3) an effective drainage-area delineation based on a 20-percent AEP 12-hour rainfall.Generalized least squares regression analysis was used to develop a set of equations for sites in the Des Moines Lobe landform region for estimating discharges for ungaged stream sites with 50-, 20-, 10-, 4-, 2-, 1-, 0.5-, and 0.2-percent AEPs. A total of 17 streamgages were included in the development of the regression equations. In addition, geographic information system software was used to measure 58 selected basin-characteristics for each streamgage.Results of the regression analyses of the 15 lidar datasets indicate that the datasets that produce regional regression equations (RREs) with the best overall predictive accuracy are the National Hydrographic Dataset, Iowa Department of Natural Resources, and profile curvature of 0.5 stream initiation methods combined with the 20-percent AEP 12-hour rainfall watershed delineation method. These RREs have a mean average standard error of prediction (SEP) for 4-, 2-, and 1-percent AEP discharges of 53.9 percent and a mean SEP for all eight AEPs of 55.5 percent. Compared to the RREs developed in this study using the basin characteristics from the U.S. Geological Survey StreamStats application, the lidar basin characteristics provide better overall predictive accuracy.

Failure detection and fault management techniques for flush airdata sensing systems

NASA Technical Reports Server (NTRS)

Whitmore, Stephen A.; Moes, Timothy R.; Leondes, Cornelius T.

1992-01-01

Methods based on chi-squared analysis are presented for detecting system and individual-port failures in the high-angle-of-attack flush airdata sensing system on the NASA F-18 High Alpha Research Vehicle. The HI-FADS hardware is introduced, and the aerodynamic model describes measured pressure in terms of dynamic pressure, angle of attack, angle of sideslip, and static pressure. Chi-squared analysis is described in the presentation of the concept for failure detection and fault management which includes nominal, iteration, and fault-management modes. A matrix of pressure orifices arranged in concentric circles on the nose of the aircraft indicate the parameters which are applied to the regression algorithms. The sensing techniques are applied to the F-18 flight data, and two examples are given of the computed angle-of-attack time histories. The failure-detection and fault-management techniques permit the matrix to be multiply redundant, and the chi-squared analysis is shown to be useful in the detection of failures.

Peak flow regression equations For small, ungaged streams in Maine: Comparing map-based to field-based variables

USGS Publications Warehouse

Lombard, Pamela J.; Hodgkins, Glenn A.

2015-01-01

Regression equations to estimate peak streamflows with 1- to 500-year recurrence intervals (annual exceedance probabilities from 99 to 0.2 percent, respectively) were developed for small, ungaged streams in Maine. Equations presented here are the best available equations for estimating peak flows at ungaged basins in Maine with drainage areas from 0.3 to 12 square miles (mi2). Previously developed equations continue to be the best available equations for estimating peak flows for basin areas greater than 12 mi2. New equations presented here are based on streamflow records at 40 U.S. Geological Survey streamgages with a minimum of 10 years of recorded peak flows between 1963 and 2012. Ordinary least-squares regression techniques were used to determine the best explanatory variables for the regression equations. Traditional map-based explanatory variables were compared to variables requiring field measurements. Two field-based variables—culvert rust lines and bankfull channel widths—either were not commonly found or did not explain enough of the variability in the peak flows to warrant inclusion in the equations. The best explanatory variables were drainage area and percent basin wetlands; values for these variables were determined with a geographic information system. Generalized least-squares regression was used with these two variables to determine the equation coefficients and estimates of accuracy for the final equations.

Online measurement of urea concentration in spent dialysate during hemodialysis.

PubMed

Olesberg, Jonathon T; Arnold, Mark A; Flanigan, Michael J

2004-01-01

We describe online optical measurements of urea in the effluent dialysate line during regular hemodialysis treatment of several patients. Monitoring urea removal can provide valuable information about dialysis efficiency. Spectral measurements were performed with a Fourier-transform infrared spectrometer equipped with a flow-through cell. Spectra were recorded across the 5000-4000 cm(-1) (2.0-2.5 microm) wavelength range at 1-min intervals. Savitzky-Golay filtering was used to remove baseline variations attributable to the temperature dependence of the water absorption spectrum. Urea concentrations were extracted from the filtered spectra by use of partial least-squares regression and the net analyte signal of urea. Urea concentrations predicted by partial least-squares regression matched concentrations obtained from standard chemical assays with a root mean square error of 0.30 mmol/L (0.84 mg/dL urea nitrogen) over an observed concentration range of 0-11 mmol/L. The root mean square error obtained with the net analyte signal of urea was 0.43 mmol/L with a calibration based only on a set of pure-component spectra. The error decreased to 0.23 mmol/L when a slope and offset correction were used. Urea concentrations can be continuously monitored during hemodialysis by near-infrared spectroscopy. Calibrations based on the net analyte signal of urea are particularly appealing because they do not require a training step, as do statistical multivariate calibration procedures such as partial least-squares regression.

Low-flow, base-flow, and mean-flow regression equations for Pennsylvania streams

USGS Publications Warehouse

Stuckey, Marla H.

2006-01-01

Low-flow, base-flow, and mean-flow characteristics are an important part of assessing water resources in a watershed. These streamflow characteristics can be used by watershed planners and regulators to determine water availability, water-use allocations, assimilative capacities of streams, and aquatic-habitat needs. Streamflow characteristics are commonly predicted by use of regression equations when a nearby streamflow-gaging station is not available. Regression equations for predicting low-flow, base-flow, and mean-flow characteristics for Pennsylvania streams were developed from data collected at 293 continuous- and partial-record streamflow-gaging stations with flow unaffected by upstream regulation, diversion, or mining. Continuous-record stations used in the regression analysis had 9 years or more of data, and partial-record stations used had seven or more measurements collected during base-flow conditions. The state was divided into five low-flow regions and regional regression equations were developed for the 7-day, 10-year; 7-day, 2-year; 30-day, 10-year; 30-day, 2-year; and 90-day, 10-year low flows using generalized least-squares regression. Statewide regression equations were developed for the 10-year, 25-year, and 50-year base flows using generalized least-squares regression. Statewide regression equations were developed for harmonic mean and mean annual flow using weighted least-squares regression. Basin characteristics found to be significant explanatory variables at the 95-percent confidence level for one or more regression equations were drainage area, basin slope, thickness of soil, stream density, mean annual precipitation, mean elevation, and the percentage of glaciation, carbonate bedrock, forested area, and urban area within a basin. Standard errors of prediction ranged from 33 to 66 percent for the n-day, T-year low flows; 21 to 23 percent for the base flows; and 12 to 38 percent for the mean annual flow and harmonic mean, respectively. The regression equations are not valid in watersheds with upstream regulation, diversions, or mining activities. Watersheds with karst features need close examination as to the applicability of the regression-equation results.

Statistical process control of cocrystallization processes: A comparison between OPLS and PLS.

PubMed

Silva, Ana F T; Sarraguça, Mafalda Cruz; Ribeiro, Paulo R; Santos, Adenilson O; De Beer, Thomas; Lopes, João Almeida

2017-03-30

Orthogonal partial least squares regression (OPLS) is being increasingly adopted as an alternative to partial least squares (PLS) regression due to the better generalization that can be achieved. Particularly in multivariate batch statistical process control (BSPC), the use of OPLS for estimating nominal trajectories is advantageous. In OPLS, the nominal process trajectories are expected to be captured in a single predictive principal component while uncorrelated variations are filtered out to orthogonal principal components. In theory, OPLS will yield a better estimation of the Hotelling's T 2 statistic and corresponding control limits thus lowering the number of false positives and false negatives when assessing the process disturbances. Although OPLS advantages have been demonstrated in the context of regression, its use on BSPC was seldom reported. This study proposes an OPLS-based approach for BSPC of a cocrystallization process between hydrochlorothiazide and p-aminobenzoic acid monitored on-line with near infrared spectroscopy and compares the fault detection performance with the same approach based on PLS. A series of cocrystallization batches with imposed disturbances were used to test the ability to detect abnormal situations by OPLS and PLS-based BSPC methods. Results demonstrated that OPLS was generally superior in terms of sensibility and specificity in most situations. In some abnormal batches, it was found that the imposed disturbances were only detected with OPLS. Copyright © 2017 Elsevier B.V. All rights reserved.

Correlation of sensory bitterness in dairy protein hydrolysates: Comparison of prediction models built using sensory, chromatographic and electronic tongue data.

PubMed

Newman, J; Egan, T; Harbourne, N; O'Riordan, D; Jacquier, J C; O'Sullivan, M

2014-08-01

Sensory evaluation can be problematic for ingredients with a bitter taste during research and development phase of new food products. In this study, 19 dairy protein hydrolysates (DPH) were analysed by an electronic tongue and their physicochemical characteristics, the data obtained from these methods were correlated with their bitterness intensity as scored by a trained sensory panel and each model was also assessed by its predictive capabilities. The physiochemical characteristics of the DPHs investigated were degree of hydrolysis (DH%), and data relating to peptide size and relative hydrophobicity from size exclusion chromatography (SEC) and reverse phase (RP) HPLC. Partial least square regression (PLS) was used to construct the prediction models. All PLS regressions had good correlations (0.78 to 0.93) with the strongest being the combination of data obtained from SEC and RP HPLC. However, the PLS with the strongest predictive power was based on the e-tongue which had the PLS regression with the lowest root mean predicted residual error sum of squares (PRESS) in the study. The results show that the PLS models constructed with the e-tongue and the combination of SEC and RP-HPLC has potential to be used for prediction of bitterness and thus reducing the reliance on sensory analysis in DPHs for future food research. Copyright © 2014 Elsevier B.V. All rights reserved.

On estimating gravity anomalies - A comparison of least squares collocation with conventional least squares techniques

NASA Technical Reports Server (NTRS)

Argentiero, P.; Lowrey, B.

1977-01-01

The least squares collocation algorithm for estimating gravity anomalies from geodetic data is shown to be an application of the well known regression equations which provide the mean and covariance of a random vector (gravity anomalies) given a realization of a correlated random vector (geodetic data). It is also shown that the collocation solution for gravity anomalies is equivalent to the conventional least-squares-Stokes' function solution when the conventional solution utilizes properly weighted zero a priori estimates. The mathematical and physical assumptions underlying the least squares collocation estimator are described.

Value of Information Analysis for Time-lapse Seismic Data by Simulation-Regression

NASA Astrophysics Data System (ADS)

Dutta, G.; Mukerji, T.; Eidsvik, J.

2016-12-01

A novel method to estimate the Value of Information (VOI) of time-lapse seismic data in the context of reservoir development is proposed. VOI is a decision analytic metric quantifying the incremental value that would be created by collecting information prior to making a decision under uncertainty. The VOI has to be computed before collecting the information and can be used to justify its collection. Previous work on estimating the VOI of geophysical data has involved explicit approximation of the posterior distribution of reservoir properties given the data and then evaluating the prospect values for that posterior distribution of reservoir properties. Here, we propose to directly estimate the prospect values given the data by building a statistical relationship between them using regression. Various regression techniques such as Partial Least Squares Regression (PLSR), Multivariate Adaptive Regression Splines (MARS) and k-Nearest Neighbors (k-NN) are used to estimate the VOI, and the results compared. For a univariate Gaussian case, the VOI obtained from simulation-regression has been shown to be close to the analytical solution. Estimating VOI by simulation-regression is much less computationally expensive since the posterior distribution of reservoir properties given each possible dataset need not be modeled and the prospect values need not be evaluated for each such posterior distribution of reservoir properties. This method is flexible, since it does not require rigid model specification of posterior but rather fits conditional expectations non-parametrically from samples of values and data.

Novel spectrophotometric determination of chloramphenicol and dexamethasone in the presence of non labeled interfering substances using univariate methods and multivariate regression model updating

NASA Astrophysics Data System (ADS)

Hegazy, Maha A.; Lotfy, Hayam M.; Rezk, Mamdouh R.; Omran, Yasmin Rostom

2015-04-01

Smart and novel spectrophotometric and chemometric methods have been developed and validated for the simultaneous determination of a binary mixture of chloramphenicol (CPL) and dexamethasone sodium phosphate (DSP) in presence of interfering substances without prior separation. The first method depends upon derivative subtraction coupled with constant multiplication. The second one is ratio difference method at optimum wavelengths which were selected after applying derivative transformation method via multiplying by a decoding spectrum in order to cancel the contribution of non labeled interfering substances. The third method relies on partial least squares with regression model updating. They are so simple that they do not require any preliminary separation steps. Accuracy, precision and linearity ranges of these methods were determined. Moreover, specificity was assessed by analyzing synthetic mixtures of both drugs. The proposed methods were successfully applied for analysis of both drugs in their pharmaceutical formulation. The obtained results have been statistically compared to that of an official spectrophotometric method to give a conclusion that there is no significant difference between the proposed methods and the official ones with respect to accuracy and precision.

Simultaneous spectrophotometric determination of glimepiride and pioglitazone in binary mixture and combined dosage form using chemometric-assisted techniques

NASA Astrophysics Data System (ADS)

El-Zaher, Asmaa A.; Elkady, Ehab F.; Elwy, Hanan M.; Saleh, Mahmoud Abo El Makarim

2017-07-01

In the present work, pioglitazone and glimepiride, 2 widely used antidiabetics, were simultaneously determined by a chemometric-assisted UV-spectrophotometric method which was applied to a binary synthetic mixture and a pharmaceutical preparation containing both drugs. Three chemometric techniques - Concentration residual augmented classical least-squares (CRACLS), principal component regression (PCR), and partial least-squares (PLS) were implemented by using the synthetic mixtures containing the two drugs in acetonitrile. The absorbance data matrix corresponding to the concentration data matrix was obtained by the measurements of absorbencies in the range between 215 and 235 nm in the intervals with Δλ = 0.4 nm in their zero-order spectra. Then, calibration or regression was obtained by using the absorbance data matrix and concentration data matrix for the prediction of the unknown concentrations of pioglitazone and glimepiride in their mixtures. The described techniques have been validated by analyzing synthetic mixtures containing the two drugs showing good mean recovery values lying between 98 and 100%. In addition, accuracy and precision of the three methods have been assured by recovery values lying between 98 and 102% and R.S.D. % ˂0.6 for intra-day precision and ˂1.2 for inter-day precision. The proposed chemometric techniques were successfully applied to a pharmaceutical preparation containing a combination of pioglitazone and glimepiride in the ratio of 30: 4, showing good recovery values. Finally, statistical analysis was carried out to add a value to the verification of the proposed methods. It was carried out by an intrinsic comparison between the 3 chemometric techniques and by comparing values of present methods with those obtained by implementing reference pharmacopeial methods for each of pioglitazone and glimepiride.

A Path Algorithm for Constrained Estimation

PubMed Central

Zhou, Hua; Lange, Kenneth

2013-01-01

Many least-square problems involve affine equality and inequality constraints. Although there are a variety of methods for solving such problems, most statisticians find constrained estimation challenging. The current article proposes a new path-following algorithm for quadratic programming that replaces hard constraints by what are called exact penalties. Similar penalties arise in l1 regularization in model selection. In the regularization setting, penalties encapsulate prior knowledge, and penalized parameter estimates represent a trade-off between the observed data and the prior knowledge. Classical penalty methods of optimization, such as the quadratic penalty method, solve a sequence of unconstrained problems that put greater and greater stress on meeting the constraints. In the limit as the penalty constant tends to ∞, one recovers the constrained solution. In the exact penalty method, squared penalties!are replaced by absolute value penalties, and the solution is recovered for a finite value of the penalty constant. The exact path-following method starts at the unconstrained solution and follows the solution path as the penalty constant increases. In the process, the solution path hits, slides along, and exits from the various constraints. Path following in Lasso penalized regression, in contrast, starts with a large value of the penalty constant and works its way downward. In both settings, inspection of the entire solution path is revealing. Just as with the Lasso and generalized Lasso, it is possible to plot the effective degrees of freedom along the solution path. For a strictly convex quadratic program, the exact penalty algorithm can be framed entirely in terms of the sweep operator of regression analysis. A few well-chosen examples illustrate the mechanics and potential of path following. This article has supplementary materials available online. PMID:24039382

Research design and statistical methods in Pakistan Journal of Medical Sciences (PJMS).

PubMed

Akhtar, Sohail; Shah, Syed Wadood Ali; Rafiq, M; Khan, Ajmal

2016-01-01

This article compares the study design and statistical methods used in 2005, 2010 and 2015 of Pakistan Journal of Medical Sciences (PJMS). Only original articles of PJMS were considered for the analysis. The articles were carefully reviewed for statistical methods and designs, and then recorded accordingly. The frequency of each statistical method and research design was estimated and compared with previous years. A total of 429 articles were evaluated (n=74 in 2005, n=179 in 2010, n=176 in 2015) in which 171 (40%) were cross-sectional and 116 (27%) were prospective study designs. A verity of statistical methods were found in the analysis. The most frequent methods include: descriptive statistics (n=315, 73.4%), chi-square/Fisher's exact tests (n=205, 47.8%) and student t-test (n=186, 43.4%). There was a significant increase in the use of statistical methods over time period: t-test, chi-square/Fisher's exact test, logistic regression, epidemiological statistics, and non-parametric tests. This study shows that a diverse variety of statistical methods have been used in the research articles of PJMS and frequency improved from 2005 to 2015. However, descriptive statistics was the most frequent method of statistical analysis in the published articles while cross-sectional study design was common study design.

Identification and Severity Determination of Wheat Stripe Rust and Wheat Leaf Rust Based on Hyperspectral Data Acquired Using a Black-Paper-Based Measuring Method.

PubMed

Wang, Hui; Qin, Feng; Ruan, Liu; Wang, Rui; Liu, Qi; Ma, Zhanhong; Li, Xiaolong; Cheng, Pei; Wang, Haiguang

2016-01-01

It is important to implement detection and assessment of plant diseases based on remotely sensed data for disease monitoring and control. Hyperspectral data of healthy leaves, leaves in incubation period and leaves in diseased period of wheat stripe rust and wheat leaf rust were collected under in-field conditions using a black-paper-based measuring method developed in this study. After data preprocessing, the models to identify the diseases were built using distinguished partial least squares (DPLS) and support vector machine (SVM), and the disease severity inversion models of stripe rust and the disease severity inversion models of leaf rust were built using quantitative partial least squares (QPLS) and support vector regression (SVR). All the models were validated by using leave-one-out cross validation and external validation. The diseases could be discriminated using both distinguished partial least squares and support vector machine with the accuracies of more than 99%. For each wheat rust, disease severity levels were accurately retrieved using both the optimal QPLS models and the optimal SVR models with the coefficients of determination (R2) of more than 0.90 and the root mean square errors (RMSE) of less than 0.15. The results demonstrated that identification and severity evaluation of stripe rust and leaf rust at the leaf level could be implemented based on the hyperspectral data acquired using the developed method. A scientific basis was provided for implementing disease monitoring by using aerial and space remote sensing technologies.

Identification and Severity Determination of Wheat Stripe Rust and Wheat Leaf Rust Based on Hyperspectral Data Acquired Using a Black-Paper-Based Measuring Method

PubMed Central

Ruan, Liu; Wang, Rui; Liu, Qi; Ma, Zhanhong; Li, Xiaolong; Cheng, Pei; Wang, Haiguang

2016-01-01

It is important to implement detection and assessment of plant diseases based on remotely sensed data for disease monitoring and control. Hyperspectral data of healthy leaves, leaves in incubation period and leaves in diseased period of wheat stripe rust and wheat leaf rust were collected under in-field conditions using a black-paper-based measuring method developed in this study. After data preprocessing, the models to identify the diseases were built using distinguished partial least squares (DPLS) and support vector machine (SVM), and the disease severity inversion models of stripe rust and the disease severity inversion models of leaf rust were built using quantitative partial least squares (QPLS) and support vector regression (SVR). All the models were validated by using leave-one-out cross validation and external validation. The diseases could be discriminated using both distinguished partial least squares and support vector machine with the accuracies of more than 99%. For each wheat rust, disease severity levels were accurately retrieved using both the optimal QPLS models and the optimal SVR models with the coefficients of determination (R2) of more than 0.90 and the root mean square errors (RMSE) of less than 0.15. The results demonstrated that identification and severity evaluation of stripe rust and leaf rust at the leaf level could be implemented based on the hyperspectral data acquired using the developed method. A scientific basis was provided for implementing disease monitoring by using aerial and space remote sensing technologies. PMID:27128464

Radon-222 concentrations in ground water and soil gas on Indian reservations in Wisconsin

USGS Publications Warehouse

DeWild, John F.; Krohelski, James T.

1995-01-01

For sites with wells finished in the sand and gravel aquifer, the coefficient of determination (R2) of the regression of concentration of radon-222 in ground water as a function of well depth is 0.003 and the significance level is 0.32, which indicates that there is not a statistically significant relation between radon-222 concentrations in ground water and well depth. The coefficient of determination of the regression of radon-222 in ground water and soil gas is 0.19 and the root mean square error of the regression line is 271 picocuries per liter. Even though the significance level (0.036) indicates a statistical relation, the root mean square error of the regression is so large that the regression equation would not give reliable predictions. Because of an inadequate number of samples, similar statistical analyses could not be performed for sites with wells finished in the crystalline and sedimentary bedrock aquifers.

Medication Adherence Mediates the Association between Type D Personality and High HbA1c Level in Chinese Patients with Type 2 Diabetes Mellitus: A Six-Month Follow-Up Study

PubMed Central

Li, Xuemei; Gao, Min; Zhang, Shengfa; Xu, Huiwen; Zhou, Huixuan; Wang, Xiaohua; Qu, Zhiyong; Guo, Jing

2017-01-01

Aims. To examine the association between Type D personality and HbA1c level and to explore the mediating role of medication adherence between them in patients with type 2 diabetes mellitus (T2DM). Methods. 330 patients went on to complete a self-report measure of medication adherence and the HbA1c tests. Chi-square test, T test, Ordinary Least Square Regression (OLS), and Recentered Influence Function Regression (RIF) were employed. Results. Patients with Type D personality had significantly higher HbA1c value (P < 0.01). When Type D personality was operationalized as a categorical variable, SI was associated with HbA1c (P < 0.01). When NA, SI, and their interaction term were entered into regression, all of them were no longer associated with HbA1c level (P > 0.1). On the other hand, when Type D personality was operationalized as a continuous variable, only SI trait was associated with HbA1c level (P < 0.01). When NA, SI, and NA × SI term together were entered into regression, only SI was not related to HbA1c level. Furthermore, medication adherence had a significant mediation effect between Type D personality and HbA1c, accounting for 54.43% of the total effect. Conclusion. Type D personality was associated with HbA1c in direct and indirect ways, and medication adherence acted as a mediator role. PMID:28280745

Medication Adherence Mediates the Association between Type D Personality and High HbA1c Level in Chinese Patients with Type 2 Diabetes Mellitus: A Six-Month Follow-Up Study.

PubMed

Li, Xuemei; Gao, Min; Zhang, Shengfa; Xu, Huiwen; Zhou, Huixuan; Wang, Xiaohua; Qu, Zhiyong; Guo, Jing; Zhang, Weijun; Tian, Donghua

2017-01-01

Aims . To examine the association between Type D personality and HbA1c level and to explore the mediating role of medication adherence between them in patients with type 2 diabetes mellitus (T2DM). Methods . 330 patients went on to complete a self-report measure of medication adherence and the HbA1c tests. Chi-square test, T test, Ordinary Least Square Regression (OLS), and Recentered Influence Function Regression (RIF) were employed. Results . Patients with Type D personality had significantly higher HbA1c value ( P < 0.01). When Type D personality was operationalized as a categorical variable, SI was associated with HbA1c ( P < 0.01). When NA, SI, and their interaction term were entered into regression, all of them were no longer associated with HbA1c level ( P > 0.1). On the other hand, when Type D personality was operationalized as a continuous variable, only SI trait was associated with HbA1c level ( P < 0.01). When NA, SI, and NA × SI term together were entered into regression, only SI was not related to HbA1c level. Furthermore, medication adherence had a significant mediation effect between Type D personality and HbA1c, accounting for 54.43% of the total effect. Conclusion . Type D personality was associated with HbA1c in direct and indirect ways, and medication adherence acted as a mediator role.

Sampling system for wheat (Triticum aestivum L) area estimation using digital LANDSAT MSS data and aerial photographs. [Brazil

NASA Technical Reports Server (NTRS)

Parada, N. D. J. (Principal Investigator); Moreira, M. A.; Chen, S. C.; Batista, G. T.

1984-01-01

A procedure to estimate wheat (Triticum aestivum L) area using sampling technique based on aerial photographs and digital LANDSAT MSS data is developed. Aerial photographs covering 720 square km are visually analyzed. To estimate wheat area, a regression approach is applied using different sample sizes and various sampling units. As the size of sampling unit decreased, the percentage of sampled area required to obtain similar estimation performance also decreased. The lowest percentage of the area sampled for wheat estimation with relatively high precision and accuracy through regression estimation is 13.90% using 10 square km as the sampling unit. Wheat area estimation using only aerial photographs is less precise and accurate than those obtained by regression estimation.

Near infrared spectrometric technique for testing fruit quality: optimisation of regression models using genetic algorithms

NASA Astrophysics Data System (ADS)

Isingizwe Nturambirwe, J. Frédéric; Perold, Willem J.; Opara, Umezuruike L.

2016-02-01

Near infrared (NIR) spectroscopy has gained extensive use in quality evaluation. It is arguably one of the most advanced spectroscopic tools in non-destructive quality testing of food stuff, from measurement to data analysis and interpretation. NIR spectral data are interpreted through means often involving multivariate statistical analysis, sometimes associated with optimisation techniques for model improvement. The objective of this research was to explore the extent to which genetic algorithms (GA) can be used to enhance model development, for predicting fruit quality. Apple fruits were used, and NIR spectra in the range from 12000 to 4000 cm-1 were acquired on both bruised and healthy tissues, with different degrees of mechanical damage. GAs were used in combination with partial least squares regression methods to develop bruise severity prediction models, and compared to PLS models developed using the full NIR spectrum. A classification model was developed, which clearly separated bruised from unbruised apple tissue. GAs helped improve prediction models by over 10%, in comparison with full spectrum-based models, as evaluated in terms of error of prediction (Root Mean Square Error of Cross-validation). PLS models to predict internal quality, such as sugar content and acidity were developed and compared to the versions optimized by genetic algorithm. Overall, the results highlighted the potential use of GA method to improve speed and accuracy of fruit quality prediction.

Teaching the Concept of Breakdown Point in Simple Linear Regression.

ERIC Educational Resources Information Center

Chan, Wai-Sum

2001-01-01

Most introductory textbooks on simple linear regression analysis mention the fact that extreme data points have a great influence on ordinary least-squares regression estimation; however, not many textbooks provide a rigorous mathematical explanation of this phenomenon. Suggests a way to fill this gap by teaching students the concept of breakdown…

Principles of Quantile Regression and an Application

ERIC Educational Resources Information Center

Chen, Fang; Chalhoub-Deville, Micheline

2014-01-01

Newer statistical procedures are typically introduced to help address the limitations of those already in practice or to deal with emerging research needs. Quantile regression (QR) is introduced in this paper as a relatively new methodology, which is intended to overcome some of the limitations of least squares mean regression (LMR). QR is more…

The concept of psychological regression: metaphors, mapping, Queen Square, and Tavistock Square.

PubMed

Mercer, Jean

2011-05-01

The term "regression" refers to events in which an individual changes from his or her present level of maturity and regains mental and behavioral characteristics shown at an earlier point in development. This definition has remained constant for over a century, but the implications of the concept have changed systematically from a perspective in which regression was considered pathological, to a current view in which regression may be seen as a positive step in psychotherapy or as a part of normal development. The concept of regression, famously employed by Sigmund Freud and others in his circle, derived from ideas suggested by Herbert Spencer and by John Hughlings Jackson. By the 1940s and '50s, the regression concept was applied by Winnicott and others in treatment of disturbed children and in adult psychotherapy. In addition, behavioral regression came to be seen as a part of a normal developmental trajectory, with a focus on expectable variability. The present article examines historical changes in the regression concept in terms of mapping to biomedical or other metaphors, in terms of a movement from earlier nativism toward an increased environmentalism in psychology, and with respect to other historical factors such as wartime events. The role of dominant metaphors in shifting perspectives on regression is described.

Meta-regression approximations to reduce publication selection bias.

PubMed

Stanley, T D; Doucouliagos, Hristos

2014-03-01

Publication selection bias is a serious challenge to the integrity of all empirical sciences. We derive meta-regression approximations to reduce this bias. Our approach employs Taylor polynomial approximations to the conditional mean of a truncated distribution. A quadratic approximation without a linear term, precision-effect estimate with standard error (PEESE), is shown to have the smallest bias and mean squared error in most cases and to outperform conventional meta-analysis estimators, often by a great deal. Monte Carlo simulations also demonstrate how a new hybrid estimator that conditionally combines PEESE and the Egger regression intercept can provide a practical solution to publication selection bias. PEESE is easily expanded to accommodate systematic heterogeneity along with complex and differential publication selection bias that is related to moderator variables. By providing an intuitive reason for these approximations, we can also explain why the Egger regression works so well and when it does not. These meta-regression methods are applied to several policy-relevant areas of research including antidepressant effectiveness, the value of a statistical life, the minimum wage, and nicotine replacement therapy. Copyright © 2013 John Wiley & Sons, Ltd.

Intelligent Design of Metal Oxide Gas Sensor Arrays Using Reciprocal Kernel Support Vector Regression

NASA Astrophysics Data System (ADS)

Dougherty, Andrew W.

Metal oxides are a staple of the sensor industry. The combination of their sensitivity to a number of gases, and the electrical nature of their sensing mechanism, make the particularly attractive in solid state devices. The high temperature stability of the ceramic material also make them ideal for detecting combustion byproducts where exhaust temperatures can be high. However, problems do exist with metal oxide sensors. They are not very selective as they all tend to be sensitive to a number of reduction and oxidation reactions on the oxide's surface. This makes sensors with large numbers of sensors interesting to study as a method for introducing orthogonality to the system. Also, the sensors tend to suffer from long term drift for a number of reasons. In this thesis I will develop a system for intelligently modeling metal oxide sensors and determining their suitability for use in large arrays designed to analyze exhaust gas streams. It will introduce prior knowledge of the metal oxide sensors' response mechanisms in order to produce a response function for each sensor from sparse training data. The system will use the same technique to model and remove any long term drift from the sensor response. It will also provide an efficient means for determining the orthogonality of the sensor to determine whether they are useful in gas sensing arrays. The system is based on least squares support vector regression using the reciprocal kernel. The reciprocal kernel is introduced along with a method of optimizing the free parameters of the reciprocal kernel support vector machine. The reciprocal kernel is shown to be simpler and to perform better than an earlier kernel, the modified reciprocal kernel. Least squares support vector regression is chosen as it uses all of the training points and an emphasis was placed throughout this research for extracting the maximum information from very sparse data. The reciprocal kernel is shown to be effective in modeling the sensor responses in the time, gas and temperature domains, and the dual representation of the support vector regression solution is shown to provide insight into the sensor's sensitivity and potential orthogonality. Finally, the dual weights of the support vector regression solution to the sensor's response are suggested as a fitness function for a genetic algorithm, or some other method for efficiently searching large parameter spaces.

Dealing with gene expression missing data.

PubMed

Brás, L P; Menezes, J C

2006-05-01

Compared evaluation of different methods is presented for estimating missing values in microarray data: weighted K-nearest neighbours imputation (KNNimpute), regression-based methods such as local least squares imputation (LLSimpute) and partial least squares imputation (PLSimpute) and Bayesian principal component analysis (BPCA). The influence in prediction accuracy of some factors, such as methods' parameters, type of data relationships used in the estimation process (i.e. row-wise, column-wise or both), missing rate and pattern and type of experiment [time series (TS), non-time series (NTS) or mixed (MIX) experiments] is elucidated. Improvements based on the iterative use of data (iterative LLS and PLS imputation--ILLSimpute and IPLSimpute), the need to perform initial imputations (modified PLS and Helland PLS imputation--MPLSimpute and HPLSimpute) and the type of relationships employed (KNNarray, LLSarray, HPLSarray and alternating PLS--APLSimpute) are proposed. Overall, it is shown that data set properties (type of experiment, missing rate and pattern) affect the data similarity structure, therefore influencing the methods' performance. LLSimpute and ILLSimpute are preferable in the presence of data with a stronger similarity structure (TS and MIX experiments), whereas PLS-based methods (MPLSimpute, IPLSimpute and APLSimpute) are preferable when estimating NTS missing data.

Application of Visible and Near-Infrared Hyperspectral Imaging to Determine Soluble Protein Content in Oilseed Rape Leaves

PubMed Central

Zhang, Chu; Liu, Fei; Kong, Wenwen; He, Yong

2015-01-01

Visible and near-infrared hyperspectral imaging covering spectral range of 380–1030 nm as a rapid and non-destructive method was applied to estimate the soluble protein content of oilseed rape leaves. Average spectrum (500–900 nm) of the region of interest (ROI) of each sample was extracted, and four samples out of 128 samples were defined as outliers by Monte Carlo-partial least squares (MCPLS). Partial least squares (PLS) model using full spectra obtained dependable performance with the correlation coefficient (rp) of 0.9441, root mean square error of prediction (RMSEP) of 0.1658 mg/g and residual prediction deviation (RPD) of 2.98. The weighted regression coefficient (Bw), successive projections algorithm (SPA) and genetic algorithm-partial least squares (GAPLS) selected 18, 15, and 16 sensitive wavelengths, respectively. SPA-PLS model obtained the best performance with rp of 0.9554, RMSEP of 0.1538 mg/g and RPD of 3.25. Distribution of protein content within the rape leaves were visualized and mapped on the basis of the SPA-PLS model. The overall results indicated that hyperspectral imaging could be used to determine and visualize the soluble protein content of rape leaves. PMID:26184198

[Application of near infrared spectroscopy combined with particle swarm optimization based least square support vactor machine to rapid quantitative analysis of Corni Fructus].

PubMed

Liu, Xue-song; Sun, Fen-fang; Jin, Ye; Wu, Yong-jiang; Gu, Zhi-xin; Zhu, Li; Yan, Dong-lan

2015-12-01

A novel method was developed for the rapid determination of multi-indicators in corni fructus by means of near infrared (NIR) spectroscopy. Particle swarm optimization (PSO) based least squares support vector machine was investigated to increase the levels of quality control. The calibration models of moisture, extractum, morroniside and loganin were established using the PSO-LS-SVM algorithm. The performance of PSO-LS-SVM models was compared with partial least squares regression (PLSR) and back propagation artificial neural network (BP-ANN). The calibration and validation results of PSO-LS-SVM were superior to both PLS and BP-ANN. For PSO-LS-SVM models, the correlation coefficients (r) of calibrations were all above 0.942. The optimal prediction results were also achieved by PSO-LS-SVM models with the RMSEP (root mean square error of prediction) and RSEP (relative standard errors of prediction) less than 1.176 and 15.5% respectively. The results suggest that PSO-LS-SVM algorithm has a good model performance and high prediction accuracy. NIR has a potential value for rapid determination of multi-indicators in Corni Fructus.

FPGA implementation of predictive degradation model for engine oil lifetime

NASA Astrophysics Data System (ADS)

Idros, M. F. M.; Razak, A. H. A.; Junid, S. A. M. Al; Suliman, S. I.; Halim, A. K.

2018-03-01

This paper presents the implementation of linear regression model for degradation prediction on Register Transfer Logic (RTL) using QuartusII. A stationary model had been identified in the degradation trend for the engine oil in a vehicle in time series method. As for RTL implementation, the degradation model is written in Verilog HDL and the data input are taken at a certain time. Clock divider had been designed to support the timing sequence of input data. At every five data, a regression analysis is adapted for slope variation determination and prediction calculation. Here, only the negative value are taken as the consideration for the prediction purposes for less number of logic gate. Least Square Method is adapted to get the best linear model based on the mean values of time series data. The coded algorithm has been implemented on FPGA for validation purposes. The result shows the prediction time to change the engine oil.

Validating Variational Bayes Linear Regression Method With Multi-Central Datasets.

PubMed

Murata, Hiroshi; Zangwill, Linda M; Fujino, Yuri; Matsuura, Masato; Miki, Atsuya; Hirasawa, Kazunori; Tanito, Masaki; Mizoue, Shiro; Mori, Kazuhiko; Suzuki, Katsuyoshi; Yamashita, Takehiro; Kashiwagi, Kenji; Shoji, Nobuyuki; Asaoka, Ryo

2018-04-01

To validate the prediction accuracy of variational Bayes linear regression (VBLR) with two datasets external to the training dataset. The training dataset consisted of 7268 eyes of 4278 subjects from the University of Tokyo Hospital. The Japanese Archive of Multicentral Databases in Glaucoma (JAMDIG) dataset consisted of 271 eyes of 177 patients, and the Diagnostic Innovations in Glaucoma Study (DIGS) dataset includes 248 eyes of 173 patients, which were used for validation. Prediction accuracy was compared between the VBLR and ordinary least squared linear regression (OLSLR). First, OLSLR and VBLR were carried out using total deviation (TD) values at each of the 52 test points from the second to fourth visual fields (VFs) (VF2-4) to 2nd to 10th VF (VF2-10) of each patient in JAMDIG and DIGS datasets, and the TD values of the 11th VF test were predicted every time. The predictive accuracy of each method was compared through the root mean squared error (RMSE) statistic. OLSLR RMSEs with the JAMDIG and DIGS datasets were between 31 and 4.3 dB, and between 19.5 and 3.9 dB. On the other hand, VBLR RMSEs with JAMDIG and DIGS datasets were between 5.0 and 3.7, and between 4.6 and 3.6 dB. There was statistically significant difference between VBLR and OLSLR for both datasets at every series (VF2-4 to VF2-10) (P < 0.01 for all tests). However, there was no statistically significant difference in VBLR RMSEs between JAMDIG and DIGS datasets at any series of VFs (VF2-2 to VF2-10) (P > 0.05). VBLR outperformed OLSLR to predict future VF progression, and the VBLR has a potential to be a helpful tool at clinical settings.

Prediction of the distillation temperatures of crude oils using ¹H NMR and support vector regression with estimated confidence intervals.

PubMed

Filgueiras, Paulo R; Terra, Luciana A; Castro, Eustáquio V R; Oliveira, Lize M S L; Dias, Júlio C M; Poppi, Ronei J

2015-09-01

This paper aims to estimate the temperature equivalent to 10% (T10%), 50% (T50%) and 90% (T90%) of distilled volume in crude oils using (1)H NMR and support vector regression (SVR). Confidence intervals for the predicted values were calculated using a boosting-type ensemble method in a procedure called ensemble support vector regression (eSVR). The estimated confidence intervals obtained by eSVR were compared with previously accepted calculations from partial least squares (PLS) models and a boosting-type ensemble applied in the PLS method (ePLS). By using the proposed boosting strategy, it was possible to identify outliers in the T10% property dataset. The eSVR procedure improved the accuracy of the distillation temperature predictions in relation to standard PLS, ePLS and SVR. For T10%, a root mean square error of prediction (RMSEP) of 11.6°C was obtained in comparison with 15.6°C for PLS, 15.1°C for ePLS and 28.4°C for SVR. The RMSEPs for T50% were 24.2°C, 23.4°C, 22.8°C and 14.4°C for PLS, ePLS, SVR and eSVR, respectively. For T90%, the values of RMSEP were 39.0°C, 39.9°C and 39.9°C for PLS, ePLS, SVR and eSVR, respectively. The confidence intervals calculated by the proposed boosting methodology presented acceptable values for the three properties analyzed; however, they were lower than those calculated by the standard methodology for PLS. Copyright © 2015 Elsevier B.V. All rights reserved.

On estimating gravity anomalies: A comparison of least squares collocation with least squares techniques

NASA Technical Reports Server (NTRS)

Argentiero, P.; Lowrey, B.

1976-01-01

The least squares collocation algorithm for estimating gravity anomalies from geodetic data is shown to be an application of the well known regression equations which provide the mean and covariance of a random vector (gravity anomalies) given a realization of a correlated random vector (geodetic data). It is also shown that the collocation solution for gravity anomalies is equivalent to the conventional least-squares-Stokes' function solution when the conventional solution utilizes properly weighted zero a priori estimates. The mathematical and physical assumptions underlying the least squares collocation estimator are described, and its numerical properties are compared with the numerical properties of the conventional least squares estimator.

Regional regression equations to estimate peak-flow frequency at sites in North Dakota using data through 2009

USGS Publications Warehouse

Williams-Sether, Tara

2015-08-06

Annual peak-flow frequency data from 231 U.S. Geological Survey streamflow-gaging stations in North Dakota and parts of Montana, South Dakota, and Minnesota, with 10 or more years of unregulated peak-flow record, were used to develop regional regression equations for exceedance probabilities of 0.5, 0.20, 0.10, 0.04, 0.02, 0.01, and 0.002 using generalized least-squares techniques. Updated peak-flow frequency estimates for 262 streamflow-gaging stations were developed using data through 2009 and log-Pearson Type III procedures outlined by the Hydrology Subcommittee of the Interagency Advisory Committee on Water Data. An average generalized skew coefficient was determined for three hydrologic zones in North Dakota. A StreamStats web application was developed to estimate basin characteristics for the regional regression equation analysis. Methods for estimating a weighted peak-flow frequency for gaged sites and ungaged sites are presented.

Artificial bias typically neglected in comparisons of uncertain atmospheric data

NASA Astrophysics Data System (ADS)

Pitkänen, Mikko R. A.; Mikkonen, Santtu; Lehtinen, Kari E. J.; Lipponen, Antti; Arola, Antti

2016-09-01

Publications in atmospheric sciences typically neglect biases caused by regression dilution (bias of the ordinary least squares line fitting) and regression to the mean (RTM) in comparisons of uncertain data. We use synthetic observations mimicking real atmospheric data to demonstrate how the biases arise from random data uncertainties of measurements, model output, or satellite retrieval products. Further, we provide examples of typical methods of data comparisons that have a tendency to pronounce the biases. The results show, that data uncertainties can significantly bias data comparisons due to regression dilution and RTM, a fact that is known in statistics but disregarded in atmospheric sciences. Thus, we argue that often these biases are widely regarded as measurement or modeling errors, for instance, while they in fact are artificial. It is essential that atmospheric and geoscience communities become aware of and consider these features in research.

Prediction of Patient-Controlled Analgesic Consumption: A Multimodel Regression Tree Approach.

PubMed

Hu, Yuh-Jyh; Ku, Tien-Hsiung; Yang, Yu-Hung; Shen, Jia-Ying

2018-01-01

Several factors contribute to individual variability in postoperative pain, therefore, individuals consume postoperative analgesics at different rates. Although many statistical studies have analyzed postoperative pain and analgesic consumption, most have identified only the correlation and have not subjected the statistical model to further tests in order to evaluate its predictive accuracy. In this study involving 3052 patients, a multistrategy computational approach was developed for analgesic consumption prediction. This approach uses data on patient-controlled analgesia demand behavior over time and combines clustering, classification, and regression to mitigate the limitations of current statistical models. Cross-validation results indicated that the proposed approach significantly outperforms various existing regression methods. Moreover, a comparison between the predictions by anesthesiologists and medical specialists and those of the computational approach for an independent test data set of 60 patients further evidenced the superiority of the computational approach in predicting analgesic consumption because it produced markedly lower root mean squared errors.