基于拉曼光谱和最小二乘支持向量机的橄榄油掺伪检测方法研究

为实现橄榄油中掺伪油类型的识别和掺伪量预测,对掺入葵花籽油、大豆油、玉米油的橄榄油共117个样品进行拉曼光谱检测,并用基于多重迭代优化的最小二乘支持向量机模型对掺入油的类型进行识别,综合识别率为97%。同时分别采用最小二乘支持向量机、人工神经网络模型、偏最小二乘回归建立橄榄油中葵花籽油、大豆油、玉米油含量的拉曼光谱定标模型,结果显示最小二乘支持向量机具有最优的预测效果,其预测均方根误差(RMSEP)在0.007 4～0.014 2之间。拉曼光谱结合最小二乘支持向量机可为橄榄油掺伪检测提供一种精确、快速、简便、无损的方法。     

Prediction of chaotic systems with multidimensional recurrent least squares support vector machines

In this paper, we propose a multidimensional version of recurrent least squares support vector machines (MDRLS-SVM) to solve the problem about the prediction of chaotic system. To acquire better prediction performance, the high-dimensional space, which provides more information on the system than the scalar time series, is first reconstructed utilizing Takens's embedding theorem. Then the MDRLS-SVM instead of traditional RLS-SVM is used in the high-dimensional space, and the prediction performance can be improved from the point of view of reconstructed embedding phase space. In addition, the MDRLS-SVM algorithm is analysed in the context of noise, and we also find that the MDRLS-SVM has lower sensitivity to noise than the RLS-SVM.     

用于混沌时间序列预测的组合核函数最小二乘支持向量机

针对混沌时间序列的预测问题,考虑到单一核函数的最小二乘支持向量机无法明显提高预测精度,提出了一种组合核函数的最小二乘支持向量机预测模型,模型中采用多项式函数与径向基函数组合构建核函数.同时,还对遗传算法进行了改进,使之具有更快的收敛速度和更高的精度,改进的遗传算法适用于解决预测模型中的参数优化问题.通过典型的Lorenz时间序列、Mackey-Glass时间序列、太阳黑子数时间序列以及具有混沌特性的网络流量时间序列对该模型进行了验证.仿真结果表明所提出的模型是有效的.     

Modelling of chaotic systems based on modified weighted recurrent least squares support vector machines

Positive Lyapunov exponents cause the errors in modelling of the chaotic time series to grow exponentially. In this paper, we propose the modified version of the support vector machines (SVM) to deal with this problem. Based on recurrent least squares support vector machines (RLS-SVM), we introduce a weighted term to the cost function tocompensate the prediction errors resulting from the positive global Lyapunov exponents. To demonstrate the effectiveness of our algorithm, we use the power spectrum and dynamic invariants involving the Lyapunov exponents and the correlation dimension as criterions, and then apply our method to the Santa Fe competition time series. The simulation results shows that the proposed method can capture the dynamics of the chaotic time series effectively.     

The quality control of two Pueraria species using Raman spectroscopy coupled with partial least squares analysis

The dried roots of Pueraria lobata (Puerariae Lobatae Radix; PLR) and Pueraria thomsonii (Puerariae Thomsonii Radix; PTR) are medicinal herbs that are used interchangeably in clinical practice, even though their chemical profiles are different. Therefore, the aim of this study was to develop a rapid and non‐destructive method for the quality control of Pueraria species using Raman spectroscopy in combination with partial least squares analysis. Partial least squares‐discriminant analysis (PLS‐DA) was used to differentiate PLR from PTR, whereas partial least squares regression (PLSR) was used to predict the total phenolic content (TPC) and antioxidant capacities of the Pueraria species. Raman spectroscopy revealed that spectral characteristics of starch and polyphenols differentiated the two species, with the PLS‐DA model giving 100% classification accuracy for the tested samples. A significantly higher TPC (p < 0.001), 2,2′‐azino‐bis(3‐ethylbenzothiazoline‐6‐sulfonic acid) (ABTS) radical scavenging activity (p < 0.001) and cupric reducing antioxidant capacity (CUPRAC; p < 0.001) were observed for PLR as compared to PTR. The high ratio of performance to deviation values (TPC: 9.84; ABTS: 7.11; CUPRAC: 7.13) indicated the PLSR models were robust for predicting TPC and antioxidant capacities. The loading plot revealed that the content of starch and polyphenols were important factors in differentiating PLR from PTR and predicting TPC and antioxidant capacities. The results demonstrate that Raman spectroscopy coupled with chemometrics is a rapid method for the quality control of PLR and PTR. These methods can be applied as a template for the quality control of other herbal medicines and products to promote the correct identification of herbs for clinical practice. Copyright © 2015 John Wiley & Sons, Ltd.     

Raman spectroscopy and support vector machines for quick toxicological evaluation of titania nanoparticles

With the rapid development of nanotechnology products, there is a significant concern on the adverse effects that might be associated with them. Traditional biological assays are typically used to asses the toxicity in vitro. There are, however, questions regarding the suitability of these assays for this purpose, mainly due to the potential interaction of the particles with the utilized dyes. In addition, this process can be costly and time consuming, as a large number of different assays have to be used. To address some of these issues, Raman spectroscopy is used in this study to investigate the particle‐cell interactions. The spectrum of a living cell is a very complex and rich collection of data directly related to its chemical composition. To enhance the data resolution and make the detection of toxicity more robust, data‐mining techniques have been deployed. Furthermore, data‐mining techniques enable full automation of the entire process, minimizing user input. The Raman spectroscopy successfully evaluated the toxicity of TiO₂ nanoparticles by both the peak‐by‐peak analysis and with the implementation of support vector machines. The particles were found to display cytotoxicity after 36 h of exposure. The results were confirmed by MTT (3‐(4,5‐Dimethylthiazol‐2‐Yl)‐2,5‐Diphenyltetrazolium Bromide) assay and are in agreement with the existing literature on the subject. Overall, Raman spectroscopy appears to be among the very few techniques that exhibit low levels of interferences (obscuration, fluorescence, emission, etc.) from the particle addition. Since it does not rely on biomarkers, it can be used in situ for an extended period with minimal effects on the cellular biochemistry. Copyright © 2011 John Wiley & Sons, Ltd.     

最小二乘支持向量域的混沌时间序列预测

从支持向量域SVD(Support Vector Domain)出发，根据Takens延时相空间重构思想，利用支持向量机非线性映射，建立了混沌时间序列和混沌非线性相轨迹运动的SVD预测模型.采用数据集作为支持对象元素，机器自学习缩小模型泛化误差的上界，利用最小二乘支持向量域(SVD)，预测了Henon/Lorenz/Rossler三种混沌时间序列.预测结果表明，三种预测模型将集合映射到一个更高维特征空间，通过嵌入维数，实现了序列预测，误差随嵌入维数变化趋于恒定，与支持向量机(SVM)相比，SVD所需支持向量少，收敛速度快，鲁棒性强，核函数选择容易灵活，且存在自适应方法.网格点数提高了10—20倍，序列预测在小样本、非线性、未知概率密度条件下，预测和实际值取得了一致. 关键词： 支持向量域 混沌 最小二乘 时间序列预测     

基于多核最小二乘支持向量机的永磁同步电机混沌建模及其实时在线预测

提出了多核最小二乘支持向量机的永磁同步电机混沌系统建模方法. 通过不同核函数的线性加权组合构造新的等价核,降低建模精度对核函数及其参数选择的依赖性. 理论上给出多核最小二乘支持向量机回归参数和模型输出值的求解方法. 采用关联积分计算方法对永磁同步电机混沌系统进行相空间重构,以窗式移动的在线学习方式对重构后的永磁同步电机混沌序列进行一步和多步实时在线预测,并讨论了不同测量噪声对该方法的影响. 仿真结果表明,该方法能有效提高永磁同步电机混沌系统的建模精度,具有良好的抗噪能力.     

基于多核最小二乘支持向量机的永磁同步电机混沌建模及其实时在线预测

提出了多核最小二乘支持向量机的永磁同步电机混沌系统建模方法. 通过不同核函数的线性加权组合构造新的等价核,降低建模精度对核函数及其参数选择的依赖性. 理论上给出多核最小二乘支持向量机回归参数和模型输出值的求解方法. 采用关联积分计算方法对永磁同步电机混沌系统进行相空间重构,以窗式移动的在线学习方式对重构后的永磁同步电机混沌序列进行一步和多步实时在线预测,并讨论了不同测量噪声对该方法的影响. 仿真结果表明,该方法能有效提高永磁同步电机混沌系统的建模精度,具有良好的抗噪能力. 关键词： 永磁同步电机 多核学习 最小二乘支持向量机 混沌预测     

Identification of waste cooking oil and vegetable oil via Raman spectroscopy

This paper made a qualitative identification of ordinary vegetable oil and waste cooking oil based on Raman spectroscopy. Raman spectra of 73 samples of four varieties oil were acquired through the portable Raman spectrometer. Then, a partial least squares discriminant analysis (PLS‐DA) model and a discrimination model based on characteristic wave band ratio were established. A classification variable model of olive oil, peanut oil, corn oil and waste cooking oil that was established through the PLS‐DA model could identify waste cooking oil accurately from vegetable oils. The identification model established based on selection of waveband characteristics and intensity ratio of different Raman spectrum characteristic peaks could distinguish vegetable oils from waste cooking oil accurately. Research results demonstrated that both ratio method and PLS‐DA could identify waste cooking oil samples accurately. The identification model based on characteristic waveband ratio is simpler than PLS‐DA model. It is widely applicable to identification of waste cooking oil. Copyright © 2016 John Wiley & Sons, Ltd.     

拉曼光谱和MLS-SVR的食用油脂肪酸含量预测研究

为实现食用植物油中饱和脂肪酸、油酸、亚油酸含量的快速预测,对一批纯食用油以及不同比例两两混合油共91个样品进行了拉曼光谱检测,在800～2 000 cm-1范围内,通过基于寻峰算法的自动确定支点的基线拟合方法,对获得的光谱数据进行预处理,提取八个特征峰作为拉曼光谱的特征值。以这些特征值为输入,以样品油中实际饱和脂肪酸、油酸、亚油酸含量为输出,运用偏最小二乘回归(PLS)和多输出最小二乘支持向量回归机(MLS-SVR)方法,分别建立了可以同时预测三种脂肪酸含量的数学模型,结果表明MLS-SVR方法具有较好的效果。将MLS-SVR模型的预测结果与气相色谱法结果相比较,可得到三种脂肪酸的预测均方根误差分别为0.496 7%,0.840 0%和1.019 9%,相关系数分别为0.813 3,0.999 2和0.998 1;对未知样品三种脂肪酸的预测均方根误差不超过5%。表明,拉曼光谱和MLS-SVR相结合的食用油脂肪酸含量预测方法,具有快速、简便、无损、准确等优点,为食用油脂肪酸含量分析提供了一种可行的方法。     

混沌时间序列的支持向量机预测

根据混沌动力系统的相空间延迟坐标重构理论,基于支持向量机的强大的非线性映射能力, 建立了混沌时间序列的支持向量机预测模型,并在统计学习理论的基础上采用最小二乘方法来训练预测模型,利用该模型对嵌入维数与模型的均方根误差的关系进行了探讨.最后利用Mackey-Glass时间序列和变参数的Ikeda 时间序列对该模型进行了验证,结果表明,该预测模型能精确地预测混沌时间序列,而且在混沌时间序列的嵌入维数未知时也能取得比较好的预测效果.这一结论预示着支持向量机是一种研究混沌时间序列的有效方法. 关键词： 混沌时间序列 支持向量机 最小二乘法     

拉曼光谱技术的汽油组分含量测定

为实现汽油中所含组分含量的快速测定,对93号、97号汽油,芳烃、烯烃、苯、甲醇、乙醇等几类物质,以及往汽油中添加几类物质后的410个汽油混合物进行拉曼光谱检测。将获取的原始拉曼光谱经过有效波段提取、平滑去噪、基线扣除、数据归一化等一系列预处理过程,最终提取出每个汽油混合样品光谱中所含的33个特征峰信息,依据现行的国标检测方法,以气相色谱法测定的汽油中各组分含量值为基础,结合化学计量学多重回归分析方法,建立了汽油组分含量测定模型。经过比较,使用多输出最小二乘支持向量回归机(MLS-SVR)建立的模型优于偏最小二乘(PLS)模型。MLS-SVR模型对汽油中芳烃、烯烃、苯、甲醇、乙醇测定精度均较好,预测均方根误差(RMSEP)分别为0.27%,0.30%,0.16%, 0.17%, 0.12%;相应的相关系数(r)为0.999 2,0.998 4,0.998 5,0.992 6,0.996 8。通过对未知混合汽油样品的测定,证明了该方法具有较好的推广预测精度,预测均方根误差不超过0.5%,能够满足工业中的测量需求。拉曼光谱结合多输出最小二乘支持向量机为汽油组分测定提供了一种高精确、快捷、方便的测定方法。     

基于模糊模型支持向量机的混沌时间序列预测

基于支持向量机强大的非线性映射能力和模糊逻辑易于将先验的系统知识结合到模糊规则的 特性, 根据混沌动力系统的相空间重构理论, 提出了一种混沌时间序列的模糊模型的支持向 量机预测模型,并采用适用于大规模问题求解的最小二乘法来训练预测模型,利用该模型分别 对模型的整体预测性能与嵌入维数及延迟时间的关系进行了探讨.最后利用Mackey-Glass时 间序列和典型的Lorenz系统生成的时间序列对该模型进行了验证,结果表明该预测模型不仅 能够自动的从学习数据中获取知识产生模糊规则，提取能够代表混沌时间序列内在规律的支 持向量，大大减少支持向量的数目，精确地预测未来的混沌时间序列,而且在混沌时间序列 的嵌入维数未知和延迟时间不能合理选择的情况下,也能取得比较好的预测效果.这一结论预 示着基于模糊模型的支持向量机是一种研究混沌时间序列的有效方法. 关键词： 模糊模型 混沌时间序列 支持向量机 最小二乘法     

Laser-induced breakdown spectroscopy applied to the characterization of rock by support vector machine combined with principal component analysis

Laser-induced breakdown spectroscopy(LIBS) is a versatile tool for both qualitative and quantitative analysis.In this paper,LIBS combined with principal component analysis(PCA) and support vector machine(SVM) is applied to rock analysis.Fourteen emission lines including Fe,Mg,Ca,Al,Si,and Ti are selected as analysis lines.A good accuracy(91.38% for the real rock) is achieved by using SVM to analyze the spectroscopic peak area data which are processed by PCA.It can not only reduce the noise and dimensionality which contributes to improving the efficiency of the program,but also solve the problem of linear inseparability by combining PCA and SVM.By this method,the ability of LIBS to classify rock is validated.     

支持向量机算法在激光诱导击穿光谱技术塑料识别中的应用研究

基于支持向量机 (support vector machines, SVM) 算法采用激光诱导击穿光谱技术对11种塑料进行了识别. 每种塑料各采集100个光谱, 其中50个光谱作为训练集, 用于建立支持向量机模型, 剩下的50 个光谱作为测试集, 用于测试所建立支持向量机模型的识别精度. 结果表明测试集550个光谱中有543个光谱识别正确,算术平均识别精度达到了98.73%. 其中有6个聚氨酯 (PU) 光谱被误判为有机玻璃 (PMMA), 原因主要是受空气中氮气的影响, 使得有机玻璃和聚氨酯两种塑料在氮元素含量上的差异不能通过N I 746.87 nm, C-N(0,0) 388.3 nm两条谱线的强度准确表征. 本结果为LIBS技术塑料分类提供了方法和数据参考. 关键词： 支持向量机 激光诱导击穿光谱 塑料识别     

基于HHT与LSSVM的远区核爆电磁脉冲识别

为实现远区核爆电磁脉冲（NEMP）和闪电电磁脉冲（LEMP）的有效识别,提出一种基于希尔伯特黄变换（HHT）和最小二乘支持向量机（LSSVM）的识别算法。采用希尔伯特黄变换对远区NEMP和LEMP进行分析,利用两种信号的Hilbert谱在不同频带上分布的差异性,选择谱图中两个区域的能量占比作为信号的特征,选择LSSVM作为分类器进行分类识别。实验结果表明,采用能量占比特征可有效识别NEMP和LEMP,且综合识别率可达到98.59%。     

激光诱导击穿光谱结合偏最小二乘法定量分析脐橙中Cd含量

基于激光诱导击穿光谱(LIBS)技术对赣南脐橙中Cd元素进行定量分析. 利用LIBS获取样品中Cd元素的特征谱线信息, 并结合原子吸收分光光度计测量样品中Cd元素的真实含量.采用五点平滑法和中心化法对样品光谱数据进行预处理, 基于偏最小二乘法(PLS)对其中的39个样品建立Cd元素的定量分析模型, 在该模型的基础上预测另外13个样品的Cd含量, 并对PLS模型进行对比验证. PLS模型中拟合曲线的相关系数为0.9806, 12个样品的验证结果的相对误差为10.94%.研究结果表明, 激光诱导击穿光谱技术能够准确的检测农产品中重金属含量, 为农产品的安全检测提供技术方法. 关键词： 激光诱导击穿光谱 Cd 定量分析 偏最小二乘法     

基于QPSO-MLSSVM算法的拉曼光谱检测四组分调和油含量

提出了一种运用量子粒子群(quantum-behaved particle swarm optimization,QPSO)算法优化多输出最小二乘支持向量机(multi-output least squares support vector machine,MLSSVM)的新混合优化算法。该算法结合激光拉曼光谱技术可实现对四组分食用调和油中花生油、芝麻油、葵花油和大豆油的快速定量鉴别。采用基线校正去除背景荧光,结合Savitzky-Golay Filters光谱平滑法对原始拉曼光谱进行预处理。构建基于QPSO-MLSSVM混合优化算法的定量分析模型,并采用20个组分组成的预测集对其进行模型校验。实验结果表明,基于QPSO-MLSSVM混合优化算法的定量分析模型对于四组分调和油的预测效果良好,均方差(mean square error, MSE)为0.0241,低于0.05,各油分预测相关系数均高于98%。研究结果充分表明, 应用激光拉曼光谱技术结合QPSO-MLSSVM算法,对四组分调和油中各油分进行快速定量检测可行,具备较强的自适应能力和良好的预测精度,可以满足多组分调和油的成分鉴别。     

中红外光谱技术对乙醇汽油乙醇含量的检测

乙醇汽油是一种新型清洁燃料,燃料乙醇在乙醇汽油中的含量会影响发动机的性能。为了确保发动机的工作可靠性,需要对乙醇汽油中的乙醇含量进行快速精准检测。本文使用中红外光谱技术对采集到的乙醇汽油的光谱数据进行定量分析。首先对原始光谱数据使用多元散射校正、基线校正、一阶导数、二阶导数等预处理方法进行预处理。然后利用ELM、LSSVM、PLS对乙醇汽油中的乙醇含量建立预测模型,通过比较3种建模方法对乙醇含量的预测能力发现,PLS方法的精度比其余两种方法更高。模型决定因子R2为0.958,预测均方误差RMSEP为1.479%(V/V,体积比)。中红外光谱技术对乙醇汽油乙醇含量的快速准确检测提供了新的思路。