Combining the least correlation design, wavelet packet transform and correlation coefficient test to reduce the size of calibration set for NIR quantitative analysis in multi-component systems

The paper focuses on solving a common and important problem of NIR quantitative analysis in multi-component systems: how to significantly reduce the size of the calibration set while not impairing the predictive precision. To cope with the problem orthogonal discrete wavelet packet transform (WPT), the least correlation design and correlation coefficient test (r-test) have been combined together. As three examples, a two-component carbon tetrachloride system with 21 calibration samples, a two-component aqueous system with 21 calibration samples, and a two-component aqueous system with 41 calibration samples have been treated with the proposed strategy, respectively. In comparison with some previous methods based on much more calibration samples, the results out of the strategy showed that the predictive ability was not obviously decreased for the first system while being clearly strengthened for the second one, and the predictive precision out of the third one was even satisfactory enough for most cases of quantitative analysis. In addition, all important factors and parameters related to our strategy are discussed in detail.