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.

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.

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.

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.

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.

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.

Measuring Spatio-temporal Characteristics of City Expansion and Its Driving Forces in Shanghai from 1990 to 2015

Urbanization has both direct and indirect impacts on land use change, and analyzing spatio-temporal characteristics of land use change is essential for understanding these impacts. By comparing Landsat TM images, this paper examines the changes of land use structure and landscape patterns in Shanghai from 1990 to 2015. It finds that the city doubled in size, with the growth of isolated construction land being most significant among eight land use types. A land use change matrix was established and landscape indices were selected to evaluate the change of spatial structure in Shanghai. In order to identify the main driving forces of city expansion in Shanghai, this research ran partial least square regression models to assess the impact of 10 social-economic factors on land use change of Shanghai from 1990 to 2015. It then conducted bivariate correlation analysis to explore the drivers of change of various land use types: urban settlement, rural settlement and isolated construction land. Besides quantitative analysis, this paper analyzes the influence of policy-dimensional factors in land use change. It concludes with future potential research topics on land use change in a rapidly urbanizing context.

Monthly Changes in the Influence of the Arctic Oscillation on Surface Air Temperature over China

Partial Least Squares Regression （PLSR） is used to study monthly changes in the influence of the Arctic Oscillation （AO） on spring, summer and autumn air temperature over China with the January 500 hPa geopotential height data from 1951 to 2004 and monthly temperature data from January to November at 160 stations in China. Several AO indices have been defined with the 500-hPa geopotential data and the index defined as the first principal component of the normalized geopotential data is best to be used to study the influence of the AO on SAT （surface air temperature） in China. There are three modes through which the AO in winter influences SAT in China. The influence of the AO on SAT in China changes monthly and is stronger in spring and summer than in autumn. The main influenced regions are Northeast China and the Changjiang River drainage area.

Estimation of Some Chemical Properties of an Agricultural Soil by Spectroradiometric Measurements

The contents of nitrogen and organic carbon in an agricultural soil were analyzed using reflectance measurements （n = 52） performed with an ASD FieldSpee-Ⅱ spectroradiometer. For parameter prediction, empirical models based on partial least squares （PLS） regression were defined from the measured reflectance spectra （0.4 to 2.4 μm）. Here, reliable estimates were obtained for nitrogen content, but prediction accuracy was only moderate for organic carbon. For nitrogen, the real spatial pattern of within-field variability was reproduced with high accuracy. The results indicate the potential of this method as a quick screening tool for the spatial assessment of nitrogen and organic carbon, and therefore an appropriate alternative to time- and cost-intensive chemical analysis in the laboratory.

Rapid estimation of soil heavy metal nickel content based on optimized screening of near-infrared spectral bands

In near-infrared spectroscopy,the traditional feature band extraction method has certain limitations.Therefore,a band extraction method named the three-step extraction method was proposed.This method combines characteristic absorption bands and correlation coefficients to select characteristic bands corresponding to various spectral forms and then uses stepwise regression to eliminate meaningless variables.Partial least squares regression(PLSR)and extreme learning machine(ELM)models were used to verify the effect of the band extraction method.Results show that the differential transformation of the spectrum can effectively improve the correlation between the spectrum and nickel(Ni)content.Most correlation coefficients were above 0.7 and approximately 20%higher than those of other transformation methods.The model effect established by the feature variable selection method based on comprehensive spectral transformation is only slightly affected by the spectral transformation form.Infive types of spectral transformation,the RPD values of the proposed method were all within the same level.The RPD values of the PLSR model were concentrated between 1.6 and 1.8,and those of the ELM model were between 2.5 and2.9,indicating that this method is beneficial for extracting more complete spectral features.The combination of the three-step extraction method and ELM algorithm can effectively retain important bands associated with the Ni content of the soil.The model based on the spectral band selected by the three-step extraction method has better prediction ability than the other models.The ELM model of the first-order differential transformation has the best prediction accuracy(RP^2=0.923,RPD=3.634).The research results provide some technical support for monitoring heavy metal content spectrum in local soils.

Comparative Study on Deformation Prediction Models of Wuqiangxi Concrete Gravity Dam Based on Monitoring Data

The deformation prediction models of Wuqiangxi concrete gravity dam are developed,including two statistical models and a deep learning model.In the statistical models,the reliable monitoring data are firstly determined with Lahitte criterion;then,the stepwise regression and partial least squares regression models for deformation prediction of concrete gravity dam are constructed in terms of the reliable monitoring data,and the factors of water pressure,temperature and time effect are considered in the models;finally,according to the monitoring data from 2006 to 2020 of five typical measuring points including J23(on dam section 24^(#)),J33(on dam section 4^(#)),J35(on dam section 8^(#)),J37(on dam section 12^(#)),and J39(on dam section 15^(#))located on the crest of Wuqiangxi concrete gravity dam,the settlement curves of the measuring points are obtained with the stepwise regression and partial least squares regression models.A deep learning model is developed based on long short-term memory(LSTM)recurrent neural network.In the LSTM model,two LSTMlayers are used,the rectified linear unit function is adopted as the activation function,the input sequence length is 20,and the random search is adopted.The monitoring data for the five typical measuring points from 2006 to 2017 are selected as the training set,and the monitoring data from 2018 to 2020 are taken as the test set.From the results of case study,we can find that(1)the good fitting results can be obtained with the two statistical models;(2)the partial least squares regression algorithm can solve the model with high correlation factors and reasonably explain the factors;(3)the prediction accuracy of the LSTM model increases with increasing the amount of training data.In the deformation prediction of concrete gravity dam,the LSTM model is suggested when there are sufficient training data,while the partial least squares regression method is suggested when the training data are insufficient.

Near-infrared chemical imaging for quantitative analysis of chlorpheniramine maleate and distribution homogeneity assessment in pharmaceutical formulations

Near infrared chemical imaging(NIR-CI)combines conventional near infrared(NIR)spectros-copy with chemical imaging,thus provides spectral and spatial information simult aneously.It could be utilized to visualize the spatial distribution of the ingredients in a sample.The data acquired using NIR CI instrument are hyperspectral data cube(hypercube)containing thousands of spectra.Chemometric methodologies are necessary to transform spectral information into chemical information.Partial least squares(PLS)method was performed to extract chemical information of chlorpheniramine maleate in pharmaceutical formulations.A series of samples which consisted of different CPM concentrations(w/w)were compressed and hypercube data were measured.The spectra extracted from the hypercube were used to establish the PLS model of CPM.The results of the model were R^(2)_(val)0.981,RMSEC 0.384%,RMSECV 0.483%,RMSEP 0.631%,indicating that this model was reliable.

Highly Effective Detection of Amitraz in Honey by Using Surface-Enhanced Raman Scattering Spectroscopy Coupled with Chemometric Methods

As an effective and universal acaricide, amitraz is widely used on beehives against varroasis caused by the mite Varroa jacobsoni. Its residues in honey pose a great danger to human health. In this study, a sensitive, rapid, and environmentally friendly surface-enhanced Raman spectroscopy method (SERS) was developed for the determination of trace amount of amitraz in honey with the use of silver nanorod (AgNR) array substrate. The AgNR array substrate fabricated by an oblique angle deposition technique exhibited an excellent SERS activity with an enhancement factor of -10^7. Density function theory was employed to assign the characteristic peak of amitraz. The detection of amitraz was further explored and amitraz in honey at concentrations as low as 0.08 mg/kg can be identified. Specifically, partial least square regression analysis was employed to correlate the SERS spectra in full-wavelength with Camitraz to afford a multiple-quantitative amitraz predicting model. Preliminary results show that the predicted concentrations of amitraz in honey samples are in good agreement with their real concentrations. Compared with the conventional univariate quantitative model based on single peak’s intensity, the proposed multiple-quantitative predicting model integrates all the characteristic peaks of amitraz, thus offering an improved detecting accuracy and anti-interference ability.

Spatio-temporal variation of Fraction of Photosynthetically Active Radiation absorbed by vegetation in the Hengduan Mountains, China

The Fraction of Absorbed Photosynthetically Active Radiation(FPAR) is an important indicator of the primary productivity of vegetation. FPAR is often used to estimate the assimilation of carbon dioxide in vegetation. Based on MOD15 A2 H/FPAR data product, the temporal and spatial variation characteristics and variation trend of FPAR in different vegetation types in 2001 to 2018 were analyzed in the Hengduan Mountains. The response of FPAR to climate change was investigated by using Pearson correlation analytical method and partial least squares regression analysis. Results showed that the FPAR in Hengduan Mountains presented an increasing trend with time. Spatially, it was high in the south and low in the north, and it also showed obvious vertical zonality by elevation gradient.The vegetation FPAR was found to be positively correlated with air temperature and sunshine duration but negatively correlated with precipitation. Partial least squares regression analysis showed that the influence of sunshine duration on vegetation FPAR in Hengduan Mountains was stronger than that of air temperature and precipitation.