聚类分析在有机化合物结构与性质关系研究中的应用  

Application of Cluster Analysis of the Research of the Relationship Between Structure and Property of Organic Compounds

作　　者：代鑫[1] 卓俊睿 匡晓燕[1] Dai Xin;Zhuo Junrui;Kuang Xiaoyan(Zunyi Medical College,Zunyi 563000,China)

机构地区：[1]遵义医药高等专科学校,贵州遵义563000

出　　处：《黑龙江科学》2024年第22期105-107,共3页Heilongjiang Science

基　　金：黔科合基础-ZK[2022]一般674。

摘　　要：使用簇分析方法探讨有机化合物结构与其物理化学性质的关系,使用K-means集群和层次集群技术进行分析,在数据预处理阶段进行PCA降低和标准化处理,以确保分析结果的可靠性。通过K-means聚类将化合物分为4组,发现在分子量、极性、溶解度、毒性等特性上存在显著差异。分组粗群进一步揭示了化合物之间的相似性和分层关系。结果表明,不同簇的化合物特性存在明显差异。簇组A的化合物溶解度高,毒性低,适合环境。簇群B分子量大,毒性适中,适用于工业领域。簇C毒性高,可用于生物活性研究。集群D具有高溶解度和稳定性,适用于要求安全的应用。证明簇状分析在理解有机化合物结构-性质关系方面的有效性,为化合物分类、性质预测及药物和材料科学应用提供参考。The study analyzes the relationship between the structure of organic compounds and their physical and chemical properties with cluster analysis method,uses clustering and hierarchical clustering techniques,conducts PCA reduction and standardization in the data pre-processing stage to ensure the reliability of analysis results,and divides the compounds into 4 groups by K-means clustering.It is found that there are significant differences in molecular weight,polarity,solubility and toxicity,etc.Grouped rough groups further reveal the similarity and stratification relationship between compounds.The results show that the properties of compounds in different clusters are obviously different.The compounds of cluster A have high solubility and low toxicity,which are suitable for the environment.Those of cluster B have high molecular weight and moderate toxicity,which are suitable for industrial field.Those of cluster C have high toxicity,and can be used for bioactivity studies.And those of cluster D have high solubility and stability for applications,which are suitable for the application under security requirement.It is proved that the cluster analysis is effective in understanding the structure-property relationship of organic compounds.This provides reference for compound classification,property prediction and application in medicine and materials science.

关 键 词：聚类分析 有机化合物 化合物性质 

分 类 号：O657.63[理学—分析化学]