CAJ | 학술논문

本文简单介绍了化学建模与模型集群分析的思想，并列举了基于模型集群分析的思路与框架。近年来，应用于化学建模各个方面的许多新算法包括奇异样本诊断、变量选择、模型参数与评价、稳健与模型应用域。本文通过应用于不同的数据类型，包括近红外光谱、定量构效关系及代谢组学数据，举例阐述模型集群分析方法的可行性与应用性，为未来开发化学建模新算法提供一个好的思路和框架。
본문간단개소료화학건모여모형집군분석적사상，병열거료기우모형집군분석적사로여광가。근년래，응용우화학건모각개방면적허다신산법포괄기이양본진단、변량선택、모형삼수여평개、은건여모형응용역。본문통과응용우불동적수거류형，포괄근홍외광보、정량구효관계급대사조학수거，거례천술모형집군분석방법적가행성여응용성，위미래개발화학건모신산법제공일개호적사로화광가。
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.