Development of the Algorithm for Optimizing Wavelength Selection in Multiple Linear Regression

A convenient algorithm for optimizing wavelength selection in multiple linear regression (MLR) has been developed. MOP (MLP Optimization Program) has been developed to test all possible MLR calibration models in a given spectral range and finally find an optimal MLR model with external validation capability. MOP generates all calibration models from all possible combinations of wavelength, and simultaneously calculates SEC (Standard Error of Calibration) and SEV (Standard Error of Validation) by predicting samples in a validation data set. Finally, with determined SEC and SEV, it calculates another parameter called SAD (Sum of SEC, SEV, and Absolute Difference between SEC and SEV: sum(SEC+SEV+Abs(SEC-SEV)). SAD is an useful parameter to find an optimal calibration model without over-fitting by simultaneously evaluating SEC, SEV, and difference of error between calibration and validation. The calibration model corresponding to the smallest SAD value is chosen as an optimum because the errors in both calibration and validation are minimal as well as similar in scale. To evaluate the capability of MOP, the determination of benzene content in unleaded gasoline has been examined. MOP successfully found the optimal calibration model and showed the better calibration and independent prediction performance compared to conventional MLR calibration.