便携式拉曼光谱仪结合化学计量法的水质分析

Analysis of Water Quality by Portable Raman Spectrometer Combined with Chemometrics Method

采用便携式拉曼光谱仪结合化学计量学的方法检测分类水质,改进了传统方法检测繁琐,效率低的问题。利用便携式拉曼光谱仪检测蒸馏水(对照组)和另外4组不同区域湖水水样的光谱信号,得到5种不同水样的光谱图,首先使用自适应迭代重加权惩罚最小二乘算法(airPLS)去除基线,然后采用正交偏最小二乘判别分析(OPLS-DA)进行模式识别,再使用s-line图找出五组光谱的特征波段,最后利用交叉验证证明了模型的可信度。结果表明:不同水质湖水水样具有不同的光谱特性,而OPLS-DA分析表明其特征谱带位于1 000~1 700 cm^(-1)的光谱范围内,因此便携式拉曼光谱仪结合化学计量法可以应用于快速水质分析。

To solve the problem of complex procedure and inefficiency of traditional methods for analysis of water quality,we adopted the portable Raman spectroscopy system and chemometrics method.The original Raman spectra of four samples from different lakes and one sample of distilled water were first corrected by adaptive iteratively reweighted penalized least squares method to remove baseline.Then the classification pattern of the sample was identified by orthogonality partial least squares-discriminant analysis method,and the characteristic band was analyzed by s-line diagram.Additionally,the credibility of model was proved by cross-validation.The results show that water samples with the different qualities have distinct Raman spectral features,and the characteristic band lies in the spectral range of 1000-1700 cm-1.The portable Raman spectrometer combined with chemometrics method is promising for quick analysis of water quality.