근적외 스펙트럼을 이용한 정량분석용 최적 주성분회귀모델을 얻기 위한 알고리듬

Abstract

Near infrared(NIR) spectral data have been used for the noninvasive analysis of various biological samples. Nonetheless, absorption bands of NIR region are overlapped extensively. It is very difficult to select the proper wavelengths of spectral data, which give the best PCR(principal component regression) models for the analysis of constituents of biological samples. The NIR data were used after polynomial smoothing and differentiation of 1st order, using Savitzky-Golay filters. To find the best PCR models, all-possible combinations of available principal components from the given NIR spectral data were derived by in-house programs written in MATLAB codes. All of the extensively generated PCR models were compared in terms of SEC(standard error of calibration), , SEP(standard error of prediction) and SECP(standard error of calibration and prediction) to find the best combination of principal components of the initial PCR models. The initial PCR models were found by SEC or Malinowski's indicator function and a priori selection of spectral points were examined in terms of correlation coefficients between NIR data at each wavelength and corresponding concentrations. For the test of the developed program, aqueous solutions of BSA(bovine serum albumin) and glucose were prepared and analyzed. As a result, the best PCR models were found using a priori selection of spectral points and the final model selection by SEP or SECP.