LapRLSR for NIR spectral modeling and its application to online monitoring of the column separation of Salvianolate

A novel near infrared (NIR) modeling method—Laplacian regularized least squares regression (LapRLSR) was presented, which can take the advantage of many unlabeled spectra to promote the prediction performance of the model even if there are only few calibration samples. Using LapRLSR modeling, NIR spectral analysis was applied to the online monitoring of the concentration of salvia acid B in the column separation of Salvianolate. The results demonstrated that LapRLSR outperformed partial least squares (PLS) significantly, and NIR online analysis was applicable.     

第一类双变量Chebyshev多项式的最小零偏差性质研究

利用Rivlin和Shapiro提出的符号理论,证明了文献[10]中提出的第一类双变量Chebyshev多项式恰为所谓的Steiner区域上具有特殊首项的最小零偏差多项式,并由此导出了几类具有一定代数精度的数值积分公式.     

受限亚音速气流中倒置悬臂壁板静气弹稳定性的理论及实验研究

板壳结构在航空航天、高速列车、能量采集等诸多工程领域已经得到了广泛应用.将悬臂壁板倒置于轴向气流中并在壁板周围流场中设置刚性壁面可有效地调控壁板的失稳速度,是俘能器优化设计的重要措施之一.但针对刚性壁面作用下亚音速气流中倒置悬臂壁板的失稳机制仍需要开展深入研究.本文以受限亚音速气流中倒置的二维悬臂壁板为对象,以理论分析及风洞实验为手段,研究了单侧刚性壁面效应对倒置悬臂壁板静态失稳特性的影响规律.在理论分析中,首先应用镜像函数法来处理壁面约束条件,基于算子理论研究获得了以Possio积分方程为表征的壁板气动力,壁面效应实际表征为一包含移位Tricomi算子的复合算子;然后将壁板失稳方程的求解问题转化为定区间上的函数逼近问题;最后,依据Wererstrass定理并利用最小二乘法求解该最优函数,以获得系统的失稳临界参数.在试验研究中依据压杆稳定原理设计了壁板静态失稳的测试方法并完成了风洞实验.理论分析结果表明,壁板会发生发散(静气动弹性)失稳,临界动压随壁板与壁面间距的增加而增大并最终趋于稳定(无壁面情况);通过理论与风洞实验结果的对比分析,验证了本文气动力及理论分析的适用性及准确性.针对倒...     

Rapid Classification and Recognition Method of the Species and Chemotypes of Essential Oils by ATR-FTIR Spectroscopy Coupled with Chemometrics

In the present work, the applicability of attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy, coupled with chemometric tools in recognizing essential oils (EOs) for routine control, was evaluated. EOs belonging to Mentha, Cymbopogon, and Lavandula families and to S. rosmarinus and T. vulgaris species were analyzed, and the performance of several untargeted approaches, based on the synergistic combination of ATR-FTIR and Partial Least Squares Discriminant Analysis (PLS-DA), was tested to classify the species and chemotypes. Different spectra pre-processing methods were employed, and the robustness of the built models was tested by means of a Receiver Operating Characteristic (ROC) curve and random permutations test. The application of these approaches revealed fruitful results in terms of sensitivity and specificity, highlighting the potentiality of ATR-FTIR and chemometrics techniques to be used as a sensitive, cost-effective, and rapid tool to differentiate EO samples according to their species and chemotype.     

羊肉嫩度傅里叶变换近红外光谱偏最小二乘法定量分析研究

以从内蒙、宁夏、甘肃、新疆4个肉羊产区筛选的有代表性的98份羊肉样品为试材,应用傅里叶变换近红外光谱技术探讨了羊肉嫩度无损检测的方法。以模型决定系数(r2)、校正标准差(RMSECV)和预测标准差(RMSEP)为模型精度评价指标,采用偏最小二乘法(PLS)对近红外光谱信息与样品的质构仪剪切力值进行了拟合,确定了最佳的光谱预处理方法、主成分数和波段范围。结果表明：所选98个羊肉样品的剪切力值分布范围为1.673～6.631 kg,其中75%以上的样品剪切力值在2～5 kg,基本覆盖了我国现有的肉羊嫩度值分布;在11 995～5 446 cm-1和4 601～4 246 cm-1的波段范围内,最佳主成分数为10,光谱经矢量归一法处理后,建立的羊肉嫩度模型精度最高,r2达到86.2%,RMSECV为0.445;用此模型对预测集29个样品进行预测,预测值与实测值的相关系数r达到0.87,预测平均偏差为0.385,RMSEP为0.524。     

基于可见-近红外光谱技术预测茶鲜叶全氮含量

为快速无损监测茶树氮素营养及其生长状况,基于可见-近红外光谱技术建立了茶鲜叶全氮含量的预测模型。以茶鲜叶为对象,田间试验使用便携式光谱仪采集叶片漫反射光谱信息,通过不同预处理和统计分析,建立茶鲜叶全氮含量预测的光谱模型。试验共采集111个样品,其中86个样品作校正集,25个样品作预测集。通过一阶导数与滑动平均滤波相结合的预处理方法,用7个主成分建立的偏最小二乘模型最好,其校正集均方根误差(RMSEC)为0.097 3,预测集的相关系数为0.888 1,预测均方根误差(RMSEP)为0.130 4,预测的平均相对误差为4.339%。研究结果表明,利用可见-近红外光谱技术可以很好地预测茶鲜叶全氮含量,对于快速实时监测茶树长势和施肥管理具有重要指导意义。     

Chemometric Assisted UV-Spectrophotometric Methods Using Multivariate Curve Resolution Alternating Least Squares and Partial Least Squares Regression for Determination of Beta-Antagonists in Formulated Products: Evaluation of the Ecological Impact

In this study, UV-spectrophotometry coupled with chemometrics has been utilized to enhance the sustainability of quality control analysis of beta antagonists. First, we developed and optimized two eco-friendly chemometric-assisted methods without preliminary separation utilizing (1) multivariate curve resolution alternating least squares (MCR-ALS) and (2) well-established partial least squares regression (PLSR) multivariate calibration for the resolution and quantification of the most commonly prescribed beta antagonists in active pharmaceutical ingredients or commercial pharmaceutical products. The performance of the two proposed chemometric methods was computed and compared. Second, a comprehensive qualitative and quantitative evaluation of the eco-friendliness of the developed methods was performed utilizing the following greenness assessment tools: Green Analytical Procedure Index (GAPI), Analytical Eco-scale assessment (AES) tool, Raynie and Driver’s assessment tool and Analytical GREEnness Metric (AGREE). The models showed satisfactory recovery with a range from 99.83% to 101.12% for MCR-ALS and from 99.66% to 101.54% for PLSR. The optimized models were employed for green analysis of the investigated beta-blockers in single or co-formulated formulations without prior separation. The predictivity of the proposed MCR-ALS and the well-established PLSR method were very comparable. Nevertheless, the MCR-ALS method has the ability to recover the pure spectra of the studied analytes and the interferences as well. The proposed chemometric methods are fast, precise and do not need any sample pretreatment. In addition, they can be used as a benign substitute for the traditional methods used for the analysis of the investigated drugs in pharmaceutical products without harmful impacts on human health and the environment. They also provide advantages in terms of low solvent usage, reduced energy consumption and short analysis time, making them a safe and sustainable approach for quality control analysis.     

卷积型最小二乘法求解梁的动力学问题

提出了卷积型最小二乘法,并用其计算了不同初始条件和不同边界条件下梁的动力学问题,算例表明,方法概念简单,计算方便,精度高,计算工作量少,卷积型最小二乘法是计算结构动力学问题的一种简单、高效的方法,试函数可以不满足边界条件.     

花生蛋白组分及其亚基含量近红外分析检测方法

花生球蛋白、伴花生球蛋白及亚基含量显著影响蛋白质的凝胶性和溶解性等功能特性,进而影响其在肉制品、植物蛋白饮料中的应用效果.目前常采用提取蛋白质后再用电泳及光密度法测定球蛋白、伴球蛋白及亚基含量的方法,操作步骤繁琐,样品损失量大.为此收集了178个花生品种,分别提取蛋白,采用电泳法测定球蛋白、伴球蛋白、23.5和37.5...     

基于灰色关联分析与PLS-LSSVM的航材备件需求预测模型

航材备件是保障航空装备日常训练和作战正常使用的重要影响因素,针对部分航材备件样本数据量少,影响因素多且复杂多变,预测结果与装备系统完好性要求偏差较大等问题.建立基于灰色关联分析(GRA)与偏最小二乘(PLS)及最小二乘向量机(LSSVM)相结合的航材备件预测模型,采集某无人机航材备件数据,通过对统计数据进行灰色关联分析...