Correlation Between NIR Spectra and RVA Parameters During Germination of Maize

The physical, chemical, and morphological changes of maize seeds during germination were investigated using near‐infrared spectroscopy (NIR) and a method based on the Rapid Visco Analyser (RVA). Near‐infrared spectra provide information about both chemical and physical changes that occur in maize seed. The RVA curves make it possible to follow the process of germination. Four RVA parameters (peak viscosity, final viscosity, trough, and setback) were linearly correlated with germination time (R = 0.64–0.96), while the first derivatives of RVA curves contain specific information about starch structure. Water‐soluble protein (WSP) content of germinated maize seeds was measured using a flow injection analyser; this technique proved to be suitable for monitoring germination by following the mobilization of proteins. WSP and RVA parameters were highly correlated (R² = 0.82–0.95) with predicted values calculated from NIR spectra of dry samples. Strong intercorrelations existed between NIR spectra and viscosity data from the beginning of the swelling and gelatinization process. The NIR and RVA methods and WSP measurements are sensitive tools for investigating the physiological status of maize seeds during germination. Detecting early phase of germination and predicting functional properties rapidly and nondestructively may enhance the importance of NIR spectroscopic methods in agricultural quality control.     

近红外光谱法测定玉米秸秆饲用品质

为了对玉米秸秆的饲用品质进行可靠、便捷、快速的分析和评价,该研究以不同品种、密度、氮肥和水分处理的不同发育时期和不同部位玉米秸秆为试验材料,应用近红外光谱（NIRS）技术和偏最小二乘法（PLS）,采用一阶导数+中心化+多元散射校正的光谱数据预处理方法,构建了玉米秸秆体外干物质消化率（IVDMD）、酸性洗涤纤维（ADF）、中性洗涤纤维（NDF） 和可溶性糖（WSC）含量的NIRS分析模型。所建立的IVDMD、ADF、NDF和WSC含量的NIRS校正模型决定系数（R2cal）分别为0.9906、0.9870、0.9931和0.9802,交叉验证决定系数（R2cv）分别为0.9593、0.9413 、0.9678和0.9342,外部验证决定系数（R2val）分别为0.9549、0.9353、0.9519和0.9191,各项标准差（SEC、SECV和SEP）为0.935～1.904,相对分析误差（RPD）均大于3。结果表明,各参数的NIRS分析模型可用于玉米秸秆饲用品质的分析和品种选育的快速鉴定。     

Estimating hydrogen cyanide in forage sorghum ( Sorghum bicolor ) by near-infrared spectroscopy

Hydrogen cyanide (HCN) is a toxic chemical that can potentially cause mild to severe reactions in animals when grazing forage sorghum. Developing technologies to monitor the level of HCN in the growing crop would benefit graziers, so that they can move cattle into paddocks with acceptable levels of HCN. In this study, we developed near-infrared spectroscopy (NIRS) calibrations to estimate HCN in forage sorghum and hay. The full spectral NIRS range (400-2498 nm) was used as well as specific spectral ranges within the full spectral range, i.e., visible (400-750 nm), shortwave (800-1100 nm) and near-infrared (NIR) (1100-2498 nm). Using the full spectrum approach and partial least-squares (PLS), the calibration produced a coefficient of determination (R(2)) = 0.838 and standard error of cross-validation (SECV) = 0.040%, while the validation set had a R(2) = 0.824 with a low standard error of prediction (SEP = 0.047%). When using a multiple linear regression (MLR) approach, the best model (NIR spectra) produced a R(2) = 0.847 and standard error of calibration (SEC) = 0.050% and a R(2) = 0.829 and SEP = 0.057% for the validation set. The MLR models built from these spectral regions all used nine wavelengths. Two specific wavelengths 2034 and 2458 nm were of interest, with the former associated with C═O carbonyl stretch and the latter associated with C-N-C stretching. The most accurate PLS and MLR models produced a ratio of standard error of prediction to standard deviation of 3.4 and 3.0, respectively, suggesting that the calibrations could be used for screening breeding material. The results indicated that it should be feasible to develop calibrations using PLS or MLR models for a number of users, including breeding programs to screen for genotypes with low HCN, as well as graziers to monitor crop status to help with grazing efficiency.     

基于可见/近红外反射光谱的梨树叶片钾含量的快速测定研究

利用可见/近红外反射光谱定量分析技术对梨树鲜叶钾素含量进行快速测定研究。对150个梨树叶片样本进行光谱扫描,其中120个做建模集,30个做验证集。通过对样品的可见/近红外光谱进行多种预处理,并建立钾素预测模型,探讨了可见/近红外光谱数据预处理对预测精度的影响。结果表明,通过原始光谱与S-G(3)平滑相结合的预处理方法,用17个主成分建立的偏最小二乘法模型最好,其交叉验证集和预测集模型的决定系数(R2)分别为0.722 7和0.679 1,交叉验证均方根误差(RMSECV)为1.171,预测的平均相对误差为6.81%,能高效、快速地预测梨树叶片钾素含量,为梨树钾素快速测定提供了新的手段。     

Assessment of Heat-Damaged Wheat Kernels Using Near-Infrared Spectroscopy

Heat damage is a serious problem frequently associated with wet harvests because of improper storage of damp grain or artificial drying of moist grain at high temperatures. Heat damage causes protein denaturation and reduces processing quality. The current visual method for assessing heat damage is subjective and based on color change. Denatured protein related to heat damage does not always cause a color change in kernels. The objective of this research was to evaluate the use of nearinfrared (NIR) reflectance spectroscopy to identify heat-damaged wheat kernels. A diode-array NIR spectrometer, which measured reflectance spectra (log (1/R)) from 400 to 1,700 nm, was used to differentiate single kernels of heat-damaged and undamaged wheats. Results showed that light scattering was the major contributor to the spectral characteristics of heat-damaged kernels. For partial least squares (PLS) models, the NIR wavelength region of 750–1,700 nm provided the highest classification accuracy (100%) for both cross-validation of the calibration sample set and prediction of the test sample set. The visible wavelength region (400–750 nm) gave the lowest classification accuracy. For two-wavelength models, the average of correct classification for the classification sample set was >97%. The average of correct classification for the test sample set was generally >96% using two-wavelength models. Although the classification accuracies of two-wavelength models were lower than those of the PLS models, they may meet the requirements for industry and grain inspection applications.     

基于扫描成像的作物近地高光谱获取与特征分析

为了验证自主研制的扫描成像光谱仪（PIS）在近地应用的可行性,该文以小麦、玉米为研究对象,利用PIS近地获取作物冠层和叶片的高光谱图像,在对田间和室内获得的成像数据进行对比分析的同时,探讨了成像光谱采集过程中的影响因素。此外,将PIS获取的成像高光谱与地物光谱仪（ASD）测定的高光谱进行比对研究。结果表明：PIS能准确收集作物的光谱信息,且采集的高光谱数据与ASD具有很好的一致性;PIS在田间采集作物光谱信息时,受氧气吸收的影响,在760 nm处有明显的干扰吸收;PIS除了能反映作物不同叶位叶片、不同器官光谱的差异,还可依据影像提取杂草、土壤对作物冠层光谱的影响程度。上述初步结果为进一步应用PIS进行农作物长势诊断提供了参考。     

High‐Throughput Near‐Infrared Reflectance Spectroscopy for Predicting Quantitative and Qualitative Composition Phenotypes of Individual Maize Kernels

Near‐infrared reflectance (NIR) spectroscopy can be used for fast and reliable prediction of organic compounds in complex biological samples. We used a recently developed NIR spectroscopy instrument to predict starch, protein, oil, and weight of individual maize (Zea mays) seeds. The starch, protein, and oil calibrations have reliability equal or better to bulk grain NIR analyzers. We also show that the instrument can differentiate quantitative and qualitative seed composition mutants from normal siblings without a specific calibration for the constituent affected. The analyzer does not require a specific kernel orientation to predict composition or to differentiate mutants. The instrument collects a seed weight and a spectrum in 4–6 sec and can collect NIR data alone at a 20‐fold faster rate. The spectra are acquired while the kernel falls through a glass tube illuminated with broad spectrum light. These results show significant improvements over prior single‐kernel NIR systems, making this instrument a practical tool to collect quantitative seed phenotypes at high throughput. This technology has multiple applications for studying the genetic and physiological influences on seed traits.     

Detection of nitrogen and phosphorus nutrient status in winter wheat using spectral radiance

Nitrogen (N) and phosphorus (P) are major limiting nutrient elements for crop production and continued interest lies in improving their use efficiency. Spectral radiance measurements were evaluated to identify optimum wavelengths for dual detection of N and P status in winter wheat (Triticum aestivum L.). A factorial treatment arrangement of N and P (0, 56, 112, and 168 kg N ha^‐1 and 0, 14.5, and 29 kg P ha^‐1) was used to further study N and P uptake and associated spectral properties at Perkins and Tipton, Oklahoma. A wide range of spectral radiance measurements (345–1, 145 nm) were obtained from each plot using a PSD 1000 Ocean Optics fiber optic spectrometer. At each reading date, 78 bands and 44 combination indices were generated to test for correlation with forage biomass and N and P uptake. Additional spectral radiance readings were collected using an integrated sensor which has photodiode detectors and interference filters for red and NIR. For this study, simple numerator/denominator indices were useful in predicting biomass, and N uptake and P uptake. Numerator wavelengths that ranged between 705 and 735 nm and denominator wavelengths between 505 and 545 nm provided reliable prediction of forage biomass, and N and P uptake over locations and Feekes growth stages 4 through 6. Using the photodiode sensor, NDVI [(NIR‐red)/(NIR+red)] and NR [(NIR/red)], were also good indices to predict biomass, and N and P uptake. However, no index was found to be good for detecting solely N and P concentration either using the spectrometer or photodiode sensor.     

基于dbiPLS-SPA变量筛选的固态发酵湿度近红外光谱检测

为了提高基于近红外光谱技术的固态发酵关键过程参数——湿度快速检测的精度和稳定性,研究采用动态反向区间偏最小二乘（dbiPLS）法结合连续投影算法（SPA）进行最佳光谱子区间和特征组合变量的筛选,通过交互验证法确定偏最小二乘（PLS）模型的主成分因子数,并以预测均方根误差（RMSEP）和相关系数（Rp）作为模型的评价标准。试验结果显示,最佳dbiPLS-SPA模型筛选的组合变量个数为8,其RMSEP和Rp分别为1.1795%（质量分数）和0.9430。试验结果表明,dbiPLS-SPA是一个有效的波长组合变量筛选方法,可简化模型结构、增强模型精度和稳健性。     

Determining Vitreous Subclasses of Hard Red Spring Wheat Using Visible/Near‐Infrared Spectroscopy

The percentage of dark hard vitreous (DHV) kernels in hard red spring wheat is an important grading factor that is associated with protein content, kernel hardness, milling properties, and baking quality. The current visual method of determining DHV and non‐DHV (NDHV) wheat kernels is time‐consuming, tedious, and subject to large errors. The objective of this research was to classify DHV and NDHV wheat kernels, including kernels that were checked, cracked, sprouted, or bleached using visible/near‐infrared (Vis/NIR) spectroscopy. Spectra from single DHV and NDHV kernels were collected using a diode‐array NIR spectrometer. The dorsal and crease sides of the kernels were viewed. Three wavelength regions, 500–750 nm, 750–1,700 nm, and 500–1700 nm were compared. Spectra were analyzed by using partial least squares (PLS) regression. Results suggest that the major contributors to classifying DHV and NDHV kernels are light scattering, protein content, kernel hardness, starch content, and kernel color effects on the absorption spectrum. Bleached kernels were the most difficult to classify because of high lightness values. The sample set with bleached kernels yielded lower classification accuracies of 91.1–97.1% compared with 97.5–100% for the sample set without bleached kernels. More than 75% of misclassified kernels were bleached. For sample sets without bleached kernels, the classification models that included the dorsal side gave the highest classification accuracies (99.6–100%) for the testing sample set. Wavelengths in both the Vis/NIR regions or the NIR region alone yielded better classification accuracies than those in the visible region only.     

小麦种子发芽率近红外定量分析模型的优化（英文）

The backward interval partial least squares(Bi PLS)and the synergy interval partial least squares(Si PLS)were applied to select the characteristic spectral regions representing the germination rate of 84 wheat seeds and build the near infrared(NIR)quantitative analysis model of wheat seed germination rate.Results from comparison showed that the models built by two variable selection methods had better predictive ability than full-spectral partial least squares(PLS)model.The optimal model was obtained by Si PLS with the calibration and prediction correlation coefficient(R)at 0.902 and 0.967 respectively,and ratio of performance to standard deviate(RPD)at 3.75.Based on this,the physical chemistry significance of characteristic spectral regions was analyzed.The characteristic spectral of wheat seed germination rate contained characteristic peaks of water,protein,starch,fiber,which were the internal nutrients of the seed that influence the germination ability,thus explaining the mechanism of measuring wheat seed germination rate using NIR to a certain extent.     

Quantitation of curcuminoids in curcuma rhizome by near-infrared spectroscopic analysis

This study investigated a nondestructive and rapid quantitation method for the curcuminoids, including curcumin, demethoxycurcumin, and bisdemethoxycurcumin, present in turmeric using near-infrared (NIR) spectroscopy and multivariate statistics. In the second derivatives of the NIR spectra of turmeric samples, two characteristic absorptions of curcuminoids were detected around 1700 and 2300-2320 nm. Partial least-squares regression (PLS-R) analysis was applied to the NIR spectra obtained from 34 turmeric samples, and PLS models for the quantitation of curcumin, demethoxycurcumin, bisdemethoxycurcumin, and total curcuminoid contents in the pulverized turmeric samples were constructed. Combination usage of the Standard Normal Variate (SNV) and second derivatives was obviously superior to other preprocessing methods. The lowest root mean squared error of cross-validation (RMSECV) values were detected at 6, 6, 6, and 6 PLS factors, for the quantitative subjects curcumin, demethoxycurcumin, bisdemethoxycurcumin, and total curcuminoid contents. It was clarified that the prediction of the composition by PLS-R analysis showed high correlation with the results of HPLC quantitations.     

基于近红外光谱和正交信号-偏最小二乘法对土壤的分类

不同质地的土壤,由于蓄水能力和土壤颗粒大小的不同使得其光谱特性不同,这为采用近红外光谱技术对土壤质地进行判别分析提供了依据。该研究利用正交信号校正(OSC)方法可以获得与浓度有关的谱图信息这一优势,将其与偏最小二乘方法(PLS)结合,采用近红外光谱技术对不同质地的土壤:砂土、壤土、黏土进行判别分析。结果表明:建模样本的相关系数可达0.965,采用该模型对其余45个样本分别进行了预测,三种土壤预测样本的判别正确率分别为:93.3%,86.6%和86.6%。说明OSC方法可以提取谱图中的微弱的质地信息,实现土壤质地的快速鉴别分析。     

漫反射和透射光谱检测马铃薯黑心病的比较

针对马铃薯黑心病不易检测,提出马铃薯黑心病的光学无损检测方法,并比较了马铃薯黑心病的漫反射光谱和透射光谱检测方法。通过高光谱图像采集系统、透射光谱采集系统和傅里叶变换近红外光谱仪获取合格马铃薯与黑心病马铃薯的可见/近红外漫反射光谱、可见/近红外透射光谱以及近红外漫反射光谱,并采用偏最小二乘-线性判别分析方法建立马铃薯黑心病的识别模型。透射光谱采集系统采集的可见/近红外透射光谱所建模型的判别正确率最高,对测试集样本的识别正确率为98.46%;高光谱图像采集系统获取的可见/近红外漫反射光谱经二阶导与标准化组合预处理后所建模型对测试集样本的识别正确率为92.31%;傅里叶变换近红外光谱仪获取的漫反射光谱经标准正态变量变换与标准化组合预处理后所建模型对测试集样本的识别正确率90.77%。试验结果表明:采用光谱检测马铃薯黑心病,透射光谱系统优于高光谱成像系统,高光谱成像系统优于傅里叶近红外光谱仪。研究结果为马铃薯内部缺陷的光谱定性判别及便携式仪器的研制提供了参考。     

Prediction of enological parameters and discrimination of rice wine age using least-squares support vector machines and near infrared spectroscopy

The use of least-squares support vector machines (LS-SVM) combined with near-infrared (NIR) spectra for prediction of enological parameters and discrimination of rice wine age is proposed. The scores of the first ten principal components (PCs) derived from PC analysis (PCA) and radial basis function (RBF) were used as input feature subset and kernel function of LS-SVM models, respectively. The optimal parameters, the relative weight of the regression error gamma and the kernel parameter sigma 2, were found from grid search and leave-one-out cross-validation. As compared to partial least-squares (PLS) regression, the performance of LS-SVM was slightly better, with higher determination coefficients for validation ( Rval2) and lower root-mean-square error of validation (RMSEP) for alcohol content, titratable acidity, and pH, respectively. When used to discriminate rice wine age, LS-SVM gave better results than discriminant analysis (DA). On the basis of the results, it was concluded that LS-SVM together with NIR spectroscopy was a reliable and accurate method for rice wine quality estimation.     

利用近红外漫反射光谱技术进行苹果糖度无损检测的研究

利用近红外漫反射光谱技术,研究了1300～2100 nm波长范围内无损检测苹果糖度的可行性。采集了每个苹果去皮前、后最大横径上四个点的近红外平均光谱和整个苹果的糖度值。采用主成分回归(PCR)和偏最小二乘法(PLS)对试验数据进行了多元统计分析。结果表明：在1300～2100 nm波长范围内无损检测(即带皮检测)苹果的糖度是可靠的,并且PLS模型的性能更优于PCR模型。本文还对用单测点光谱和多测点平均光谱建立的糖度模型进行了研究,结果表明用单测点光谱预测整个苹果的糖度,其精度明显低于多测点平均光谱。这说明用苹果上一个点的光谱来预测整个苹果的糖度,其精度是不够的。因此,在利用近红外漫反射光谱在线检测苹果糖度时,作者建议采用多个光纤探头来采集多点光谱,然后取其平均值预测。     

Near-infrared spectroscopy for measurement of total dietary fiber in homogenized meals

Near-infrared (NIR) reflectance spectroscopy was investigated as a method for prediction of total dietary fiber (TDF) in mixed meals. Meals were prepared for spectral analysis by homogenization only (HO), homogenization and drying (HD), and homogenization, drying, and defatting (HDF). The NIR spectra (400-2498 nm) were obtained with a dispersive NIR spectrometer. Total dietary fiber was determined in HDF samples by an enzymatic-gravimetric assay (AOAC 991.43), and values were calculated for HD and HO samples. Using multivariate analysis software and optimum processing, partial least squares models (n = 114) were developed to relate NIR spectra to the corresponding TDF values. The HO, HD, and HDF models predicted TDF in independent validation samples (n = 37) with a standard error of performance of 0.93% (range 0.7-8.4%), 1.90% (range 2.2-18.9%), and 1.45% (range 2.8-23.3%) and r(2) values of 0.89, 0.92, and 0.97, respectively. Compared with traditional analysis of TDF in mixed meals, which takes 4 days, NIR spectroscopy provides a faster method for screening samples for TDF. The accuracy of prediction was greatest for the HDF model followed by the HD model.     

Method for determining frying oil degradation by near-infrared spectroscopy

A rapid near-infrared (NIR) spectroscopic method for measuring degradation products in frying oils, including total polar materials (TPMs) and free fatty acids (FFAs), has been developed. Calibration models were developed using both forward stepwise multiple linear regression (FSMLR) and partial least-squares (PLS) regression techniques and then tested with two independent sets of validation samples. Derivative treatments had limited usefulness, especially in the longer (1100-2500 nm) wavelength region. When using a wavelength region of 700-1100 nm, PLS models gave improved results compared to FSMLR models. The best correlations (r) between the NIR and wet chemical methods for TPM and FFA were 0.983 and 0.943, respectively. In the longer wavelength region (1100-2500 nm), FSMLR models were as good or better than PLS models. The best correlations for TPM and FFA obtained in this region were 0.999 and 0.983, respectively.     

Determination of Rapid Visco Analyser Parameters in Rice by Near‐Infrared Spectroscopy

The objective of these studies was to find alternative Rapid Visco Analyser (RVA) viscoelastic parameters that are predictable by near‐infrared spectroscopy (NIRS). Currently, RVA instruments are widely used in assessing cooking and processing characteristics in rice. The ability to predict RVA parameters by NIRS would be useful in rapidly determining rice pasting qualities, but NIRS does not correlate with the traditional parameters (peak viscosity, final viscosity, breakdown, consistency, and setback). Alternative RVA parameters were sought by collecting RVA and NIRS data for a total of 86 short, medium, and long grain rice cultivars. The amylose contents were 0.41–24.90% (w/w) and protein concentrations were 8.47–11.35% (w/w). Partial least squares (PLS) regression models generated for the entire NIR spectrum against the RVA curve showed viscosity at 212–228 sec (80°C ± 1) varied linearly with NIR spectra (1,100 to ‐2,500 nm). Regression coefficient values were R = 0.961 for 212 sec and R = 0.903 for 228 sec. The PLS correlation coefficient for the prediction of amylose at 212–228 sec decreases along with the NIRS correlation to the same time frame. An opposite trend was observed for the correlation with protein at 212–228 sec. This comparison suggests the importance of amylose and protein in water absorption during this time frame.