Dynamic Localized SNV, Peak SNV, and Partial Peak SNV: Novel Standardization Methods for Preprocessing of Spectroscopic Data Used in Predictive Modeling

摘要

An essential part of multivariate analysis in spectroscopic context is preprocessing. The aim of preprocessing is to remove scattering phenomena or disturbances in the spectra due to measurement geometry in order to improve subsequent predictive models. Especially in vibrational spectroscopy, the Standard Normal Variate (SNV) transformation has become very popular and is widely used in many practical applications, but standardization is not always ideal when performed across the full spectrum. Herein, three different new standardization techniques are presented that apply SNV to defined regions rather than to the full spectrum Dynamic Localized SNV (DLSNV), Peak SNV (PSNV) and Partial Peak SNV (PPSNV). DLSNV is an extension of the Localized SNV (LSNV), which allows a dynamic starting point of the localized windows on which the SNV is executed individually. Peak and Partial Peak SNV are based on picking regions from the spectra with a high correlation to the target value and perform SNV on these essential regions to ensure optimal scatter correction. All proposed methods are able to significantly improve the model performance in cross validation and robustness tests compared to SNV. The prediction errors could be reduced by up to 16% and 29% compared with LSNV for two regression models.