化学建模与模型集群分析
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。...
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| Published in | 分析化学 Vol. 43; no. 11; pp. 1638 - 1647 |
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| Main Author | |
| Format | Journal Article |
| Language | Chinese |
| Published |
中南大学化学化工学院，化学计量学与智能分析仪器研究所，410083 长沙
2015
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| Subjects | |
| Online Access | Get full text |
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| Abstract | 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。 |
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| AbstractList | 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。 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。 |
| Abstract_FL | 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. |
| Author | 云永欢 邓百川 梁逸曾 |
| AuthorAffiliation | 中南大学化学化工学院、化学计量学与智能分析仪器研究所,长沙410083 |
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| Author_FL | DENG Bai-Chuan LIANG Yi-Zeng YUN Yong-Huan |
| Author_FL_xml | – sequence: 1 fullname: YUN Yong-Huan – sequence: 2 fullname: DENG Bai-Chuan – sequence: 3 fullname: LIANG Yi-Zeng |
| Author_xml | – sequence: 1 fullname: 云永欢 邓百川 梁逸曾 |
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| DocumentTitleAlternate | Progress of Chemical Modeling and Model Population Analysis |
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| Keywords | 化学建模 采样 Statistical analysis Chemical modeling Model population analysis 模型集群分析 综述 Review Sampling 统计分析 |
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| Notes | 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. 22-1125/O6 YUN Yong-Huan;DENG Bai-Chuan;LIANG Yi-Zeng （College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China） Chemical modeling; Model population analysis; Sampling; Statistical analysis; Review |
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| SubjectTerms | 化学建模 模型集群分析 统计分析 综述 采样 |
| Title | 化学建模与模型集群分析 |
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