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.

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.

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.

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.

A novel procedure for identifying a hybrid QTL-allele system for hybrid-vigor improvement, with a case study in soybean(Glycine max)yield

“Breeding by design” for pure lines may be achieved by construction of an additive QTL-allele matrix in a germplasm panel or breeding population, but this option is not available for hybrids, where both additive and dominance QTL-allele matrices must be constructed. In this study, a hybrid-QTL identification approach, designated PLSRGA, using partial least squares regression(PLSR) for model fitting integrated with a genetic algorithm(GA) for variable selection based on a multi-locus, multi-allele model is described for additive and dominance QTL-allele detection in a diallel hybrid population(DHP). The PLSRGA was shown by simulation experiments to be superior to single-marker analysis and was then used for QTL-allele identification in a soybean DPH yield experiment with eight parents. Twenty-eight main-effect QTL with 138 alleles and nine QTL × environment QTL with 46 alleles were identified, with respective contributions of 61.8% and 23.5% of phenotypic variation. Main-effect additive and dominance QTL-allele matrices were established as a compact form of the DHP genetic structure. The mechanism of heterosis superior-to-parents(or superior-to-parents heterosis, SPH) was explored and might be explained by a complementary locus-set composed of OD+(showing positive over-dominance, most often), PD+(showing positive partial-to-complete dominance, less often) and HA+(showing positive homozygous additivity, occasionally) loci, depending on the parental materials. Any locus-type, whether OD+, PD + and HA+, could be the best genotype of a locus. All hybrids showed various numbers of better or best genotypes at many but not necessarily all loci, indicating further SPH improvement. Based on the additive/dominance QTL-allele matrices, the best hybrid genotype was predicted, and a hybrid improvement approach is suggested. PLSRGA is powerful for hybrid QTL-allele detection and cross-SPH improvement.

Feasibility study of assessing cotton fiber maturity from near infrared hyperspectral imaging technique

Background Fiber maturity is a key cotton quality property,and its variability in a sample impacts fiber processing and dyeing performance.Currently,the maturity is determined by using established protocols in laboratories under a controlled environment.There is an increasing need to measure fiber maturity using low-cost(in general less than $20000)and small portable systems.In this study,a laboratory feasibility was performed to assess the ability of the shortwave infrared hyperspectral imaging(SWIR HSI)technique for determining the conditioned fiber maturity,and as a comparison,a bench-top commercial and expensive(in general greater than $60000)near infrared(NIR)instrument was used.Results Although SWIR HSI and NIR represent different measurement technologies,consistent spectral characteristics were observed between the two instruments when they were used to measure the maturity of the locule fiber samples in seed cotton and of the well-defined fiber samples,respectively.Partial least squares(PLS)models were established using different spectral preprocessing parameters to predict fiber maturity.The high prediction precision was observed by a lower root mean square error of prediction(RMSEP)(<0.046),higher R_(p)^(2)(>0.518),and greater percentage(97.0%)of samples within the 95% agreement range in the entire NIR region(1000-2500 nm)without the moisture band at 1940 nm.Conclusion SWIR HSI has a good potential for assessing cotton fiber maturity in a laboratory environment.

Retrieval of Winter Wheat Canopy Carotenoid Content with Ground-and Airborne-Based Hyperspectral Data

Accurate assessment of canopy carotenoid content(CC_(x+c)C)in crops is central to monitor physiological conditions in plants and vegetation stress,and consequently supporting agronomic decisions.However,due to the overlap of absorption peaks of carotenoid(C_(x+c))and chlorophyll(C_(a+b)),accurate estimation of carotenoid using reflectance where carotenoid absorb is challenging.The objective of present study was to assess CC_(x+c)C in winter wheat(Triticum aestivum L.)with ground-and aircraft-based hyperspectral measurements in the visible and near-infrared spectrum.In-situ hyperspectral reflectance were measured and airborne hyperspectral data were acquired during major growth stages of winter wheat in five consecutive field experiments.At the canopy level,a remarkable linear relationship(R^(2)=0.95,p<0.001)existed between C_(x+c) and Ca+b,and correlation between CC_(x+c)C and wavelengths within 400 to 1000 nm range indicated that CC_(x+c)C could be estimated using reflectance ranging from visible to near-infrared wavebands.Results of Cx+c assessment based on chlorophyll and carotenoid indices showed that red edge chlorophyll index(CI red edge)performed with the highest accuracy(R^(2)=0.77,RMSE=22.27μg/cm^(2),MAE=4.97μg/cm^(2)).Applying partial least square regression(PLSR)in CC_(x+c)C retrieval emphasized the significance of reflectance within 700 to 750 nm range in CC_(x+c)C assessment.Based on CI red edge index,use of airborne hyperspectral imagery achieved satisfactory results in mapping the spatial distribution of CC_(x+c)C.This study demonstrates that it is feasible to accurately assess CC_(x+c)C in winter wheat with red edge chlorophyll index provided that C_(x+c) correlated well with C_(a+b) at the canopy scale.it is therefore a promising method for CC_(x+c)C retrieval at regional scale from aerial hyperspectral imagery.

Estimating the Texture of Purple Soils Using Vis-NIR Spectroscopy and Optimized Conversion Models

Soil texture is an indicator of soil physical structure which delivers many ecological functions of soils such as thermal regime, plant growth, and soil quality. However, traditional methods for soil texture measurement are time-consuming and labor-intensive. This study attempts to explore an indirect method for rapid estimating the texture of three subgroups of purple soils (i.e. calcareous, neutral, and acidic). 190 topsoil (0 - 10 cm) samples were collected from sloping croplands in Tongnan and Beibei Districts of Chongqing Municipality in China. Vis-NIR spectrum was measured and processed, and stepwise multiple linear regression (SMLR), partial least squares regression (PLSR), and back propagation neural network (BPNN) models were constructed to inform the soil texture. The clay fractions ranged from 4.40% to 27.12% while sand fractions ranged from 0.34% to 36.57%, hereby soil samples encompass three textural classes (i.e. silt, silt loam, and silty clay loam). For the original spectrum, the texture of calcareous and neutral purple soils was not significantly correlated with spectral reflectance and linear models (SMLR and PLSR) exhibited low prediction accuracy. The correlation coefficients and the goodness-of-fits between soil texture and the transformed spectra of all soil groups increased by continuum-removal (CR), first-order differential (R'), and second-order differential (R") transformations. Among them, the R" had the best performance in terms of improving the correlation coefficients and the goodness-of-fits. For the calcareous purple soil, the SMLR exceeds PLSR and BPNN with a higher coefficient of determination (R2) and the ratio of performance to inter-quartile distance (RPIQ) values and lower root mean square error of validation (RMSEV), but for the neutral and acidic purple soils, the PLSR model has a better prediction accuracy. In summary, the linear methods (SMLR and PLSR) are more reliable in estimating the texture of the three purple soil groups when using Vis-NIR spectroscopy inversion.

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.

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.

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.

Optimal bandwidth selection for retrieving Cu content in rock based on hyperspectral remote sensing

Hyperspectral remote sensing technology is widely used to detect element contents because of its multiple bands,high resolution,and abundant information.Although researchers have paid considerable attention to selecting the optimal bandwidth for the hyperspectral inversion of metal element contents in rocks,the influence of bandwidth on the inversion accuracy are ignored.In this study,we collected 258 rock samples in and near the Kalatage polymetallic ore concentration area in the southwestern part of Hami City,Xinjiang Uygur Autonomous Region,China and measured the ground spectra of these samples.The original spectra were resampled with different bandwidths.A Partial Least Squares Regression(PLSR)model was used to invert Cu contents of rock samples and then the influence of different bandwidths on Cu content inversion accuracy was explored.According to the results,the PLSR model obtains the highest Cu content inversion accuracy at a bandwidth of 35 nm,with the model determination coefficient(R^(2))of 0.5907.The PLSR inversion accuracy is relatively unaffected by the bandwidth within 5-80 nm,but the accuracy decreases significantly at 85 nm bandwidth(R^(2)=0.5473),and the accuracy gradually decreased at bandwidths beyond 85 nm.Hence,bandwidth has a certain impact on the inversion accuracy of Cu content in rocks using the PLSR model.This study provides an indicator argument and theoretical basis for the future design of hyperspectral sensors for rock geochemistry.

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.

丁基柱保留机理的化学计量学研究:pH和pKa的影响和关系（英文）

Reversed phase chromatographic separations are optimized for analytes containing ionizable groups by adjustment of pH of mobile phases.As it seems the pKavalues of compounds affect their retention because of the variety in their solvation.However,it is of stressful need to predict their behavior taking into account also a series of other parameters.This work focuses on the development of ten different models,using partial least squares regression,which will identify and quantify the impact of several factors in the chromatographic behavior of 104 analytes.The combined effect of their numerous characteristics is obvious since along with pH(at 2.3 and 6.2),factors such as lipophilicity,molecular volume,polar surface area and the presence of specific moieties in their structures are not diminished.On the contrary,they work increasing or counterbalancing several effects on the retention time.The models compiled can be applied to predict with reliability(R^2>0.865and Q^2>0.777)the behavior of unknown drugs.

Development of calibration models for rapid determination of moisture content in rubber sheets using portable near-infrared spectrometers

Rubber sheets are one of the primary products of natural rubber and are the main raw material in various rubber industries.The quality of a rubber sheet can be visually examined by holding it against clear light to inspect for any specks and impurities inside,but its moisture content is difficult to evaluate based on a visual inspection and this might lead to unfair trading.Herein,we developed a rapid,robust and nondestructive near-infrared spectroscopy(NIRS)-based method for moisture content determination in rubber sheets.A set of 300 rubber sheets were divided into a calibration(200 samples)and prediction groups(100 samples).The calibration set was used to develop NIRS calibration equation using different calibration models,Partial Least Square Regression(PLSR),Least Square Support Vector Machine(LS-SVM)and Articial Neural Network(ANN).Among the models investigated,the ANN model with therst derivative of spectral preprocessing presented the best prediction with a coe±cient of determination(R^(2)_(P))of 0.993,root mean square error of calibration(RMSEC)of 0.126%and root mean square error of prediction(RMSEP)of 0.179%.The results indicated that the proposed NIRS-ANN model will be able to reduce human error and provide a highly accurate estimate of the moisture content in a rubber sheet compared to traditional wet chemistry estimation methods according to AOAC standards.

Estimation of multivariate detection limits of four quality parameters in licorice using MEMS–NIR spectrometry coupled with two sampling accessories

In this work,multivariate detection limits(MDL)estimator was obtained based on the microelectro-mechanical systems–near infrared(MEMS–NIR)technology coupled with two sampling accessories to assess the detection capability of four quality parameters(glycyrrhizic acid,liquiritin,liquiritigenin and isoliquiritin)in licorice from di®erent geographical regions.112 licorice samples were divided into two parts(calibration set and prediction set)using Kennard–Stone(KS)method.Four quality parameters were measured using high-performance liquid chromatography(HPLC)method according to Chinese pharmacopoeia and previous studies.The MEMS–NIR spectra were acquired from¯ber optic probe(FOP)and integrating sphere,then the partial least squares(PLS)model was obtained using the optimum processing method.Chemometrics indicators have been utilized to assess the PLS model performance.Model assessment using chemometrics indicators is based on relative mean prediction error of all concentration levels,which indicated relatively low sensitivity for low-content analytes(below 1000 parts per million(ppm)).Therefore,MDL estimator was introduced with alpha error and beta error based on good prediction characteristic of low concentration levels.The result suggested that MEMS–NIR technology coupled with fiber optic probe(FOP)and integrating sphere was able to detect minor analytes.The result further demonstrated that integrating sphere mode(i.e.,MDL0:05;0:05,0.22%)was more robust than FOP mode(i.e.,MDL0:05;0:05,0.48%).In conclusion,this research proposed that MDL method was helpful to determine the detection capabilities of low-content analytes using MEMS–NIR technology and successful to compare two sampling accessories.