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

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

Estimating Wheat Grain Protein Content Using Multi-Temporal Remote Sensing Data Based on Partial Least Squares Regression

Estimating wheat grain protein content by remote sensing is important for assessing wheat quality at maturity and making grains harvest and purchase policies. However, spatial variability of soil condition, temperature, and precipitation will affect grain protein contents and these factors usually cannot be monitored accurately by remote sensing data from single image. In this research, the relationships between wheat protein content at maturity and wheat agronomic parameters at different growing stages were analyzed and multi-temporal images of Landsat TM were used to estimate grain protein content by partial least squares regression. Experiment data were acquired in the suburb of Beijing during a 2-yr experiment in the period from 2003 to 2004. Determination coefficient, average deviation of self-modeling, and deviation of cross- validation were employed to assess the estimation accuracy of wheat grain protein content. Their values were 0.88, 1.30%, 3.81% and 0.72, 5.22%, 12.36% for 2003 and 2004, respectively. The research laid an agronomic foundation for GPC （grain protein content） estimation by multi-temporal remote sensing. The results showed that it is feasible to estimate GPC of wheat from multi-temporal remote sensing data in large area.

Partial Least Squares Regression Model to Predict Water Quality in Urban Water Distribution Systems

The water distribution system of one residential district in Tianjin is taken as an example to analyze the changes of water quality.Partial least squares(PLS) regression model,in which the turbidity and Fe are regarded as control objectives,is used to establish the statistical model.The experimental results indicate that the PLS regression model has good predicted results of water quality compared with the monitored data.The percentages of absolute relative error(below 15%,20%,30%) are 44.4%,66.7%,100%(turbidity) and 33.3%,44.4%,77.8%(Fe) on the 4th sampling point;77.8%,88.9%,88.9%(turbidity) and 44.4%,55.6%,66.7%(Fe) on the 5th sampling point.

Simultaneous Spectrophotometric Determination of Three Components Including Deoxyschizandrin by Partial Least Squares Regression

The computer auxiliary partial least squares is introduced to simultaneously determine the contents of Deoxyschizandin, Schisandrin, r-Schisandrin in the extracted solution of wuweizi. Regression analysis of the experimental results shows that the average recovery of each component is all in the range from 98.9% to 110.3% , which means the partial least squares regression spectrophotometry can circumvent the overlappirtg of absorption spectrums of mlulti-components, so that sctisfactory results can be obtained without any scrapple pre-separation.

Quantum partial least squares regression algorithm for multiple correlation problem

Partial least squares(PLS) regression is an important linear regression method that efficiently addresses the multiple correlation problem by combining principal component analysis and multiple regression. In this paper, we present a quantum partial least squares(QPLS) regression algorithm. To solve the high time complexity of the PLS regression, we design a quantum eigenvector search method to speed up principal components and regression parameters construction. Meanwhile, we give a density matrix product method to avoid multiple access to quantum random access memory(QRAM)during building residual matrices. The time and space complexities of the QPLS regression are logarithmic in the independent variable dimension n, the dependent variable dimension w, and the number of variables m. This algorithm achieves exponential speed-ups over the PLS regression on n, m, and w. In addition, the QPLS regression inspires us to explore more potential quantum machine learning applications in future works.

Spectrum-effect relationship between components and antitumor activity of Lonicerae Japonicae Flos based on orthogonal partial least squares regression

Lonicerae Japonicae Flos is a significant food and traditional Chinese medicine,known as plant antibiotics.It has rich chemical constituents and significant pharmacological effects.The antitumor activity of Lonicerae Japonicae Flos has been clarified,but the study on its spectrum-effect relationship has not been reported.The compounds responsible for its antitumor activity are still unknown.In this study,processed products of Lonicerae Japonicae Flos at different temperatures were taken as experimental materials,and SMMC-7721,A549,andMGC80-3 cells were tested.The orthogonal partial least squares regressionmethod was used to analyze the common compounds in different processed products and the antitumor activity.The results show that processed products have a stronger inhibitory effect on A549 cells and MGC80-3 cells than SMMC-7721 cells.Compounds such as secologanic acid,isochlorogenic acid A,serotonin,and chlorogenic acid play an important role in their antitumor effects.

Quick assessment of chicken spoilage based on hyperspectral NIR spectra combined with partial least squares regression

Pseudomonas spp.and Enterobacteriaceae are dominant spoilage bacteria in chicken during cold storage(0°C-4°C).In this study,high resolution spectra in the range of 900-1700 nm were acquired and preprocessed using Savitzky-Golay convolution smoothing(SGCS),standard normal variate(SNV)and multiplicative scatter correction(MSC),respectively,and then mined using partial least squares(PLS)algorithm to relate to the total counts of Pseudomonas spp.and Enterobacteriaceae(PEC)of fresh chicken breasts to predict PEC rapidly.The results showed that with full 900-1700 nm range wavelength,MSC-PLS model built with MSC spectra performed better than PLS models with other spectra(RAW-PLS,SGCS-PLS,SNV-PLS),with correlation coefficient(RP)of 0.954,root mean square error of prediction(RMSEP)of 0.396 log10 CFU/g and residual predictive deviation(RPD)of 3.33 in prediction set.Based on the 12 optimal wavelengths(902.2 nm,905.5 nm,923.6 nm,938.4 nm,946.7 nm,1025.7 nm,1124.4 nm,1211.6 nm,1269.2 nm,1653.7 nm,1691.8 nm and 1693.4 nm)selected from MSC spectra by successive projections algorithm(SPA),SPA-MSC-PLS model had RP of 0.954,RMSEP of 0.397 log10 CFU/g and RPD of 3.32,similar to MSC-PLS model.The overall study indicated that NIR spectra combined with PLS algorithm could be used to detect the PEC of chicken flesh in a rapid and non-destructive way.

Modeling of daily pan evaporation using partial least squares regression

This study presented the application of partial least squares regression （PLSR） in estimating daily pan evaporation by utilizing the unique feature of PLSR in eliminating collinearity issues in predictor variables. The climate variables and daily pan evaporation data measured at two weather stations located near Elephant Butte Reservoir, New Mexico, USA and a weather station located in Shanshan County, Xinjiang, China were used in the study. The nonlinear relationship between climate variables and daily pan evaporation was successfully modeled using PLSR approach by solving collinearity that exists in the climate variables. The modeling results were compared to artificial neural networks （ANN） models with the same input variables. The resuits showed that the nonlinear equations developed using PLSR has similar performance with complex ANN approach for the study sites. The modeling process was straightforward and the equations were simpler and more explicit than the ANN black-box models.

Improved adaptive pruning algorithm for least squares support vector regression

As the solutions of the least squares support vector regression machine （LS-SVRM） are not sparse, it leads to slow prediction speed and limits its applications. The defects of the ex- isting adaptive pruning algorithm for LS-SVRM are that the training speed is slow, and the generalization performance is not satis- factory, especially for large scale problems. Hence an improved algorithm is proposed. In order to accelerate the training speed, the pruned data point and fast leave-one-out error are employed to validate the temporary model obtained after decremental learning. The novel objective function in the termination condition which in- volves the whole constraints generated by all training data points and three pruning strategies are employed to improve the generali- zation performance. The effectiveness of the proposed algorithm is tested on six benchmark datasets. The sparse LS-SVRM model has a faster training speed and better generalization performance.

Flatness intelligent control via improved least squares support vector regression algorithm

To overcome the disadvantage that the standard least squares support vector regression(LS-SVR) algorithm is not suitable to multiple-input multiple-output(MIMO) system modelling directly,an improved LS-SVR algorithm which was defined as multi-output least squares support vector regression(MLSSVR) was put forward by adding samples' absolute errors in objective function and applied to flatness intelligent control.To solve the poor-precision problem of the control scheme based on effective matrix in flatness control,the predictive control was introduced into the control system and the effective matrix-predictive flatness control method was proposed by combining the merits of the two methods.Simulation experiment was conducted on 900HC reversible cold roll.The performance of effective matrix method and the effective matrix-predictive control method were compared,and the results demonstrate the validity of the effective matrix-predictive control method.

Fault diagnosis of power-shift steering transmission based on multiple outputs least squares support vector regression

A method of multiple outputs least squares support vector regression （LS-SVR） was developed and described in detail, with the radial basis function （RBF） as the kernel function. The method was applied to predict the future state of the power-shift steering transmission （PSST）. A prediction model of PSST was gotten with multiple outputs LS-SVR. The model performance was greatly influenced by the penalty parameter γ and kernel parameter σ2 which were optimized using cross validation method. The training and prediction of the model were done with spectrometric oil analysis data. The predictive and actual values were compared and a fault in the second PSST was found. The research proved that this method had good accuracy in PSST fault prediction, and any possible problem in PSST could be found through a comparative analysis.

Improved scheme to accelerate sparse least squares support vector regression

The pruning algorithms for sparse least squares support vector regression machine are common methods, and easily com- prehensible, but the computational burden in the training phase is heavy due to the retraining in performing the pruning process, which is not favorable for their applications. To this end, an im- proved scheme is proposed to accelerate sparse least squares support vector regression machine. A major advantage of this new scheme is based on the iterative methodology, which uses the previous training results instead of retraining, and its feasibility is strictly verified theoretically. Finally, experiments on bench- mark data sets corroborate a significant saving of the training time with the same number of support vectors and predictive accuracy compared with the original pruning algorithms, and this speedup scheme is also extended to classification problem.

Based on Partial Least-squares Regression to Build up and Analyze the Model of Rice Evapotranspiration

During the course of calculating the rice evapotranspiration using weather factors,we often find that some independent variables have multiple correlation.The phenomena can lead to the traditional multivariate regression model which based on least square method distortion.And the stability of the model will be lost.The model will be built based on partial least square regression in the paper,through applying the idea of main component analyze and typical correlation analyze,the writer picks up some component from original material.Thus,the writer builds up the model of rice evapotranspiration to solve the multiple correlation among the independent variables (some weather factors).At last,the writer analyses the model in some parts,and gains the satisfied result.

Incorporating empirical knowledge into data-driven variable selection for quantitative analysis of coal ash content by laser-induced breakdown spectroscopy

Laser-induced breakdown spectroscopy(LIBS)has become a widely used atomic spectroscopic technique for rapid coal analysis.However,the vast amount of spectral information in LIBS contains signal uncertainty,which can affect its quantification performance.In this work,we propose a hybrid variable selection method to improve the performance of LIBS quantification.Important variables are first identified using Pearson's correlation coefficient,mutual information,least absolute shrinkage and selection operator(LASSO)and random forest,and then filtered and combined with empirical variables related to fingerprint elements of coal ash content.Subsequently,these variables are fed into a partial least squares regression(PLSR).Additionally,in some models,certain variables unrelated to ash content are removed manually to study the impact of variable deselection on model performance.The proposed hybrid strategy was tested on three LIBS datasets for quantitative analysis of coal ash content and compared with the corresponding data-driven baseline method.It is significantly better than the variable selection only method based on empirical knowledge and in most cases outperforms the baseline method.The results showed that on all three datasets the hybrid strategy for variable selection combining empirical knowledge and data-driven algorithms achieved the lowest root mean square error of prediction(RMSEP)values of 1.605,3.478 and 1.647,respectively,which were significantly lower than those obtained from multiple linear regression using only 12 empirical variables,which are 1.959,3.718 and 2.181,respectively.The LASSO-PLSR model with empirical support and 20 selected variables exhibited a significantly improved performance after variable deselection,with RMSEP values dropping from 1.635,3.962 and 1.647 to 1.483,3.086 and 1.567,respectively.Such results demonstrate that using empirical knowledge as a support for datadriven variable selection can be a viable approach to improve the accuracy and reliability of LIBS quantification.

Application of Least Squares Support Vector Machine for Regression to Reliability Analysis

In order to deal with the issue of huge computational cost very well in direct numerical simulation, the traditional response surface method (RSM) as a classical regression algorithm is used to approximate a functional relationship between the state variable and basic variables in reliability design. The algorithm has treated successfully some problems of implicit performance function in reliability analysis. However, its theoretical basis of empirical risk minimization narrows its range of applications for...

A Novel Method for Flatness Pattern Recognition via Least Squares Support Vector Regression

To adapt to the new requirement of the developing flatness control theory and technology, cubic patterns were introduced on the basis of the traditional linear, quadratic and quartic flatness basic patterns. Linear, quadratic, cubic and quartic Legendre orthogonal polynomials were adopted to express the flatness basic patterns. In order to over- come the defects live in the existent recognition methods based on fuzzy, neural network and support vector regres- sion （SVR） theory, a novel flatness pattern recognition method based on least squares support vector regression （LS-SVR） was proposed. On this basis, for the purpose of determining the hyper-parameters of LS-SVR effectively and enhan- cing the recognition accuracy and generalization performance of the model, particle swarm optimization algorithm with leave-one-out （LOO） error as fitness function was adopted. To overcome the disadvantage of high computational complexity of naive cross-validation algorithm, a novel fast cross-validation algorithm was introduced to calculate the LOO error of LDSVR. Results of experiments on flatness data calculated by theory and a 900HC cold-rolling mill practically measured flatness signals demonstrate that the proposed approach can distinguish the types and define the magnitudes of the flatness defects effectively with high accuracy, high speed and strong generalization ability.

Correlation Analysis between Quality Characteristics and Fruit Mineral Element Contents in 'Fuji' Apples

[Objective] The aims were to explore the relationship between the contents of fruit mineral elements and quality features of the ＇Fuji＇ apple, screen major mineral elements of the fruit affecting fruit quality features, and set up optimum proposals of fruit mineral elements for good fruit qualities, so as to provide a theoretical basis for the reasonable orchard soil and foliar fertilizer applications to increase fruit quality and reduce the physiological diseases related to the ＇Fuji＇ apple. [Methods] The fruit mineral elements and quality indicators of ＇Fuji＂ apples were in- vestigated and analyzed, which were collected from the 153 commercial apple or- chards of ＂Fuji＇ apple located in 51 counties. The variable importance for projection （VlP） of partial least squares regression （PLS） method was used to analyze the model effect and weight analysis impact of the fruit mineral element contents to fruit quality, screen out major factors of fruit mineral elements influencing the different fruit qualities, and set up the regression equation of the fruit qualities and major fruit mineral elements. Linear programming was used to obtain optimum proposals of the fruit mineral elements to achieve good ＇Fuji＇ apple qualities. [Results] The mineral elements content and quality characteristics in ＂Fuji＇ apple fruit had great differences in the different produce regions in which the maximum content of nitro- gen, iron, zinc and boron in the ＇Fuji＇ fruit were12.06, 6.17, 7.7, and 10.08 times greater than the minimum respectively, and the differences for titratable acid and the SSC/TA ratio were 2.33 and 2.16 times respectively. The correlation analysis between the fruit mineral element contents and qualities showed that the nitrogen content of fruit had a significantly negative correlation with the soluble solid content, SSC/TA ratio and red color area, while the calcium and iron contents in the fruit were in significantly positive correlation with the soluble solid content and SSC/TA ratio. The model effect and weight analysis showed that the content of nitrogen and iron in the fruit had a greater influence on the integral fruit quality, followed by phosphorus, potassium and calcium. The variable importance for projection （VlP） technology of PLS found that the mean fruit weight was primarily affected by nitro- gen, phosphorus and potassium, and the soluble solid was primarily affected by ni- trogen, calcium and iron, while the red color area was primarily affected by nitro- gen, potassium, calcium, iron and zinc. The regression equation between fruit quality and mineral element contents showed that the mean fruit weight had a greater pos- itive effect coefficient with the content of phosphorus and potassium, and a greater negative effect coefficient with the content of nitrogen in the fruit. Moreover, the sol- uble solid had the largest negative effect coefficient with nitrogen and largest posi- tive effect coefficient with calcium and iron in the fruit. [Conclusion] The maximum content of soluble solid and titratable acid were 1.5 times more than the minimum, and nitrogen, iron, zinc and boron were 6 times more than in the ＇Fuji＇ apple fruit in the different produce regions. Therefore, it is a key technological measure to improve the overall qualities of the ＂Fuji＇ apple by decreasing the content of nitrogen, and increasing the contents of iron, phosphorus, potassium and calcium in the fruit.

Rapid vision-based system for secondary copper content estimation

A vision-based color analysis system was developed for rapid estimation of copper content in the secondary copper smelting process. Firstly, cross section images of secondary copper samples were captured by the designed vision system. After the preprocessing and segmenting procedures, the images were selected according to their grayscale standard deviations of pixels and percentages of edge pixels in the luminance component. The selected images were then used to extract the information of the improved color vector angles, from which the copper content estimation model was developed based on the least squares support vector regression (LSSVR) method. For comparison, three additional LSSVR models, namely, only with sample selection, only with improved color vector angle, without sample selection or improved color vector angle, were developed. In addition, two exponential models, namely, with sample selection, without sample selection, were developed. Experimental results indicate that the proposed method is more effective for improving the copper content estimation accuracy, particularly when the sample size is small.

Estimating purple-soil moisture content using Vis-NIR spectroscopy

Soil moisture is essential for plant growth in terrestrial ecosystems.This study investigated the visible-near infrared(Vis-NIR)spectra of three subgroups of purple soils(calcareous,neutral,and acidic)from western Chongqing,China,containing different water contents.The relationship between soil moisture and spectral reflectivity(R)was analyzed using four spectral transformations,and estimation models were established for estimating the soil moisture content(SMC)of purple soil based on stepwise multiple linear regression(SMLR)and partial least squares regression(PLSR).We found that soil spectra were similar for different moisture contents,with reflectivity decreasing with increasing moisture content and following the order neutral>calcareous>acidic purple soil(at constant moisture content).Three of the four spectral transformations can highlight spectral sensitivity to SMC and significantly improve the correlation between the reflectance spectra and SMC.SMLR and PLSRmethods provide similar prediction accuracy.The PLSR-based model using a first-order reflectivity differential(R?)is more effective for estimating the SMC,and gave coefficient of determination(v2),root mean square errors of validation(RMSEV),and ratio of performance to inter-quartile distance(RPIQ)values of 0.946,1.347,and 6.328,respectively,for the calcareous purple soil,and 0.944,1.818,and 6.569,respectively,for the acidic purple soil.For neutral purple soil,the best prediction was obtained using the SMLR method with R?transformation,yieldingv2,RMSEV and RPIQ values of 0.973,0.888 and 8.791,respectively.In general,PLSR is more suitable than SMLR for estimating the SMC of purple soil.

Quantitative structure-property relationship study of cathode volume changes in lithium ion batteries using ab-initio and partial least squares analysis

In this paper,we report a method through the combination of ab-initio calculations and partial least squares(PLS)analysis to develop the Quantitative Structure eActivity Relationship(QSAR)formulations of cathode volume changes in lithium ion batteries.The PLS analysis is based on ab-initio calculation data of 14 oxide cathodes with spinel structure LiX2O4 and 14 oxide cathodes with layered-structure LiXO_(2)(X=Ti,V,Cr,Mn,Fe,Co,Ni,Nb,Mo,Ru,Rh,Pd,Ta,Ir).Five types of descriptors,describing the characteristics of each compound from crystal structure,element,composition,local distortion and electronic level,with 34 factors in total,are adopted to obtain the QSAR formulation.According to the variable importance in projection analysis,the radius of X4t ion,and the X octahedron descriptors make major contributions to the volume change of cathode during delithiation.The analysis is hopefully applied to the virtual screening and combinatorial design of low-strain cathode materials for lithium ion batteries.