Optimization of Parameter Selection for Partial Least Squares Model Development.

ABSTRACT: In multivariate calibration using a spectral dataset, it is difficult to optimize nonsystematic parameters in a quantitative model, i.e., spectral pretreatment, latent factors and variable selection. In this study, we describe a novel and systematic approach that uses a processing trajectory to select three parameters including different spectral pretreatments, variable importance in the projection (VIP) for variable selection and latent factors in the Partial Least-Square (PLS) model. The root mean square errors of calibration (RMSEC), the root mean square errors of prediction (RMSEP), the ratio of standard error of prediction to standard deviation (RPD), and the determination coefficient of calibration (Rcal(2)) and validation (Rpre(2)) were simultaneously assessed to optimize the best m

SUBMITTER: Zhao N 

PROVIDER: S-EPMC4499800 | biostudies-literature | 2015 Jul

REPOSITORIES: biostudies-literature