Xu G, Yuan H, Lu W
Research Institute of Petroleum Processing, 100083 Beijing.
Guang Pu Xue Yu Guang Pu Fen Xi. 2001 Aug;21(4):459-63.
Near-infrared spectroscopy is a fast, high efficiency and low cost analytical technique, that depended on analytical models which are built through near-infrared spectra, the primary method results of calibration set and chemometrics methods. The reliability of analytical results mostly depends on the suitability of analytical model to unknown samples. To judge the suitability of analytical model, a new method is presented that combine principle factor analysis (PCA) and Mahalanobis distance. It is different with traditional method, that the Mahalanobis distance is calculated through PCA factor scores. It can avoid the wavelengths selection problem in traditional method of spectral Mahalanobis distance. Through the determination of cetane number of diesel fuel, some factors that affect model suitability judgement are discussed.
近红外光谱法是一种快速、高效且低成本的分析技术，它依赖于通过近红外光谱建立的分析模型、校正集的主要方法结果以及化学计量学方法。分析结果的可靠性主要取决于分析模型对未知样品的适用性。为了判断分析模型的适用性，提出了一种将主因子分析（PCA）和马氏距离相结合的新方法。它与传统方法不同，马氏距离是通过PCA因子得分来计算的。它可以避免传统光谱马氏距离方法中的波长选择问题。通过测定柴油的十六烷值，讨论了一些影响模型适用性判断的因素。
