摘要
目的:建立傅里叶变换红外光谱(fourier transform infrared spectrometer,FTIR)结合化学计量学鉴别肾结石中三聚氰胺的方法。方法:通过制备含三聚氰胺的体外模拟草酸钙(CaO x)结石,分析其中三聚氰胺特征基团信息,筛选出用于化学计量学分析的1535~1548 cm^(-1)、983~997 cm^(-1)和704~716 cm^(-1)的特征响应波段。以模拟CaO x肾结石和人体肾结石样品建立训练集,以人肾结石建立验证集,对所获肾结石样品红外谱图进行基线校正、平滑、矢量归一化、二阶求导、标准正态变量变换法等预处理,采用光谱分析OPUS软件及数据分析软件Unscrambler对肾结石样品进行聚类分析、主成分分析,鉴别人体肾结石中三聚氰胺。结果:训练集中,聚类分析对含三聚氰胺肾结石的识别率达到90.9%,主成分分析对含三聚氰胺肾结石的识别率为91.8%;验证集中,95.0%的含三聚氰胺肾结石被识别。结论:FTIR结合化学计量学可以有效鉴定结石中是否含有三聚氰胺。
Objective:To establish a method for identifying melamine in stones by fourier transform infrared spectrometer(FTIR)combined with chemometrics.By preparing in vitro simulated calcium oxalate(CaO x)stones containing melamine,the characteristic group information of melamine was analyzed,and the characteristic response bands of 1535~1548 cm^(-1),983~997 cm^(-1) and 704~716 cm^(-1) were selected for stoichiometric analysis.The training set was established with simulated CaO x stones and human kidney stone samples,and the validation set was established with human kidney stones,and the IR spectra of obtained stone samples were preprocessed by baseline correction,smoothing,vector normalization,second-order derivation,and standard normal variable transformation.OPUS software and Unscrambler software were used for cluster analysis and principal component analysis of stone samples to identify melamine in human kidney stones.Results:In the training set,the identification rate of melamine-containing stones was 90.9%by cluster analysis,and 91.8%was identified by principal component analysis.In the validation set,95.0%of the stones containing melamine were successfully identified.Conclusion:FTIR combined with chemometrics can effectively identify melamine in stones.
作者
戴江名
龙启来
徐志兵
陈波
郑晗筱
刘乐
陈亮
DAI Jiangming;LONG Qilai;XU Zhibing;CHEN Bo;ZHENG Hanxiao;LIU Le;CHEN Liang(College of Biological&Environmental Sciences,Zhejiang Wanli University,Ningbo Zhejiang 315100;Department of Urology,Zhongshan Hospital Fudan University,Shanghai 200032;Key Laboratory of Public Health Safety,Ministry of Education,School of Public Health,Fudan University,Shanghai 200032,China)
出处
《江苏大学学报（医学版）》
CAS
2024年第4期312-316,323,共6页
Journal of Jiangsu University：Medicine Edition
基金
浙江省公益技术研究计划/分析测试项目(LGC20B050005)。
关键词
肾结石
三聚氰胺
傅里叶变换红外光谱
化学计量法
主成分分析
聚类分析
kidney stones
melamine
fourier transform infrared spectrum
chemometrics
principal component analysis
cluster analysis
