近红外分析的一个重要基础是数学模型。不同的近红外光谱仪间由于对同一个样品响应的差异,导致一台仪器上建立的数学模型不能直接用于另一台仪器上样品的分析,需要进行模型传递。文章以两台傅里叶变换近红外光谱仪为实验研究对象,以玉米粉末样品为实验材料,采用移动窗口支持向量回归机(SVR)方法,把一台仪器上建立的近红外定量分析数学模型传递到另一台仪器上:当SVR回归的窗口大小为31个波长点,传递样品个数为15个时,模型传递效果较好,以“主机”所建蛋白含量的数学模型分析“从机”上修正后的光谱,化学测定值和近红外预测值间的相关系数提高到0.9434,相对标准差为4.23%。表明采用移动窗口SVR法进行傅里叶变换近红外光谱仪间数学模型的传递是可行的。
In the present research, a set of maize powder samples was used to study the calibration transfer between two fourier transform near-infrared (FTNIR) spectrophotometers, and a method of moving window support vector regression maehines (SVR) was used to correct the differences between the two instruments. Bruker Vector 22/N was referred to as "master" on which the maize protein calibration model was built. Bruker MPA was referred to as "slave" instrument. A transformation matrix was constructed based on the spectra of a sample set (for calibration transfer) measured on both instruments. After transfer, NIR spectra acquired on "slave" will appear as if they were measured on master instrument. The calibration model available for the waster can then be used to predict the transformed spectra measured on the slave. The transfer parameters were computed as follows. For wavelength i, the absorbance vector obtained on the master instrument was regressed against the corresponding absorbanee matrix of a spectral window obtained on the slave instrument. Method of SVR was used for regression. Moving the wavelength i and corresponding window, the transfer parameter for each wavelength can be obtained. For the two FTNIR speetrophotometers, a window size of 31 wavelengths and a subset of 15 transfer samples were chosen to establish the SVR regression model between "master" and "slave". Applying the calibration model to the prediction samples after being corrected by the transfer parameters, a good transfer performance can be achieved. The correlation coefficient (r) is 0. 943 4, while the rela tive standard deviation(RSD) is 4.23%. These results suggest that the SVR method can be used to successfully transfer the call bration model for protein of maize developed on a FTNIR spectrophotometer to another.