非线性数据的处理:1 多元校准法中非线性部分的检测

The present study categorises and compares several graphical and numerical methods to detect the presence of nonlinearity in multivariate calibration. The focus is on (quadratic) nonlinearity in the relationship between the property of interest (e.g. concentration) and the set of instrumental (e.g. absorbance) measurements. The explored techniques are applied to three simulated data sets where (non)linearity of the relationship is known, and to four experimental near infrared (NIR) data sets.