Feng Fei, Wu Qiongshui, Zeng Libo
Electronic Information School, Wuhan University, Wuhan 430072, Hubei, China.
Electronic Information School, Wuhan University, Wuhan 430072, Hubei, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Oct 5;149:271-8. doi: 10.1016/j.saa.2015.04.095. Epub 2015 May 4.
In this study, based on near infrared reflectance spectra (NIRS) of 441 samples from four diesel groups (-10# diesel, -20# diesel, -35# diesel, and inferior diesel), three spectral analysis models were established by using partial least square (PLS) regression for the six diesel properties (i.e., boiling point, cetane number, density, freezing temperature, total aromatics, and viscosity) respectively. In model 1, all the samples were processed as a whole; in model 2 and model 3, samples were firstly classified into four groups by least square support vector machine (LS-SVM), and then partial least square regression models were applied to each group and each property. The main difference between model 2 and model 3 was that the latter used the direct orthogonal signal correction (DOSC), which helped to get rid of the non-relevant variation in the spectra. Comparing these three models, two results could be concluded: (1) models for grouped samples had higher precision and smaller prediction error; (2) models with DOSC after LS-SVM classification yielded a considerable error reduction compared to models without DOSC.
在本研究中,基于来自四个柴油组(-10#柴油、-20#柴油、-35#柴油和劣质柴油)的441个样品的近红外反射光谱(NIRS),分别使用偏最小二乘(PLS)回归针对六种柴油特性(即沸点、十六烷值、密度、凝固温度、总芳烃和粘度)建立了三个光谱分析模型。在模型1中,所有样品作为一个整体进行处理;在模型2和模型3中,样品首先通过最小二乘支持向量机(LS-SVM)分为四组,然后将偏最小二乘回归模型应用于每组和每个特性。模型2和模型3的主要区别在于,后者使用了直接正交信号校正(DOSC),这有助于消除光谱中的无关变化。比较这三个模型,可以得出两个结果:(1)分组样品的模型具有更高的精度和更小的预测误差;(2)与没有DOSC的模型相比,LS-SVM分类后使用DOSC的模型产生的误差大幅降低。