摘要
在恒温恒压条件下,以丙酮和样本中底物作为主要耗散物的不同成分的样本对非线性化学反应机理产生不同影响,从而引起反应体系电位-时间曲线形状不同变化为特征的B-Z化学振荡体系为例,就非线性化学指纹图谱原理进行了详细研究和讨论,并提出了计算非线性化学指纹图谱系统相似度的通用方法.利用系统相似度和欧氏距离、相关系数及夹角余弦对不同生产批次古汉养生精和18种其他样本的非线性化学指纹图谱的相似度进行了计算与分析.结果表明,相关系数和夹角余弦都不能用来作为评价非线性化指纹图谱相似度的指标.利用欧氏距离公式计算指纹图谱的非参数型相似度时,能正确反映指纹图谱的特征差异,但用其计算参数型相似度时,则有时不能正确反映样本非线性化学指纹图谱特征差异的相对程度.系统相似度能最真实反映样本指纹图谱之间差异程度,是4种相似度计算方法中最好的,可用于非线性化学指纹图谱相似度计算与评价.成功提出了一种经济、简便、易行和有效的鉴别样本真伪与评价其质量的科学方法.
Under the conditions of constant temperature and pressure,and by using a B-Z nonlinear chemical system,which used acetone and the zymolytes in the samples as main dissipative substances,and characterized by the fact that different influences of samples with different chemical components on the mechanism of the nonlinear chemical reaction cause different changes of the potential-time relationship curve of the nonlinear chemical reaction system,the principle has been researched and discussed in detail.At the same time,the correction method of the system similarity about nonlinear chemistry fingerprint was also put forward,and the similarities of the nonlinear chemistry fingerprints of different production batches of Gu Han Yang Sheng Jing and 18 kinds of other samples were calculated by system similarity,Euclidean distance,correlation coefficient and included angle cosine,at the same time,the similarities were analyzed.The results shows that,（1） both the correlation coefficient and included angle cosine are unable to be used as the criterions for quantitatively evaluating the similarities of the nonlinear chemistry fingerprints;（2） when the non-parametric similarities are calculated,the Euclidean distances can reflect the feature differences in the fingerprints accurately,but when the parametric similarities are calculated,sometimes the Euclidean distances can not reflect the relative extents of the feature differences in the nonlinear chemistry fingerprints accurately;（3） the system similarity can reflect the feature differences between nonlinear chemistry fingerprints most truthfully,and is the best evaluation method among the 4 ones.Therefore,the system similarity can be used to calculate the similarities of the nonlinear chemical fingerprints quantitatively.An economical,simple and convenient,easy pushing and effective scientific method for distinguishing and evaluating complicated samples has successfully been put forward.
出处
《中国科学：化学》
CAS
CSCD
北大核心
2011年第10期1604-1621,共18页
SCIENTIA SINICA Chimica
基金
国家科技部政策引导类计划(2009GJD20033)
国家科技部国际科技合作项目(2007DFA40680)资助
关键词
耗散成分
非线性化学指纹图谱
原理
系统相似度
鉴别
评价
样本
dissipative components
nonlinear chemistry fingerprint
principle
system similarity
identification
evaluation
sample
