Progress of Chemical Modeling and Model Population Analysis / 分析化学

ABSTRACT

In this review, the concept and idea of chemical modeling and model population analysis ( MPA) were introduced, and the recent applications of MPA-based methods to different aspects of chemical modeling were listed, including outlier detection, variable selection, model evaluation and applicability domain. In addition, the feasibility and applicability of MPA to different kinds of dataset was illustrated, such as near infrared spectroscopy, quantitative structure-activity relationship and metabolomics, which provided a better idea and framework to develop a new algorithm in chemical modeling.