色谱
色譜
색보
CHINESE JOURNAL OF CHROMATOGRAPHY
2014年
3期
242-247
,共6页
李鸣建%王欲晓%冯惠%冯长君
李鳴建%王欲曉%馮惠%馮長君
리명건%왕욕효%풍혜%풍장군
手性羟酸%手性氨基酸%保留指数%手性指数%新型分子连接性指数%新型手性连接性指数
手性羥痠%手性氨基痠%保留指數%手性指數%新型分子連接性指數%新型手性連接性指數
수성간산%수성안기산%보류지수%수성지수%신형분자련접성지수%신형수성련접성지수
chiral hydroxyl acids%chiral amino acids%retention index%chiral index%novel connectivity index%novel chiral connectivity index
基于Kier的分子连接性指数及邻接矩阵提出新型分子连接性指数（mGtv）；引入手性指数（wj）并建立了手性连接性指数（mCtv）：mCtv=mGtv×wj。mCtv适用于手性分子、非手性分子及内消旋异构体的结构差异表征。用多元统计回归研究18种手性羟酸和氨基酸的薄层色谱保留指数（RM）与mCtv的定量构效关系，经最佳变量子集回归建立其四元数学模型，传统的判定系数（R2）为0.973，逐一剔除法（leave-one-out，LOO）的交互验证系数（Q2）为0.950，结果证明具有良好的稳健性及预测能力。根据进入该模型的4个手性连接性指数（0Cpv、2Cpv、Cchv、5Cpv）可知，影响手性有机酸保留指数的主要因素是分子的二维结构特征和分子的手性特征以及柔韧性、折叠程度等三维结构因素。从上可见，新建手性连接性指数对手性有机酸的保留指数表征具有合理性与有效性，为预测手性有机酸的保留指数提供了一种有效方法。
基于Kier的分子連接性指數及鄰接矩陣提齣新型分子連接性指數（mGtv）；引入手性指數（wj）併建立瞭手性連接性指數（mCtv）：mCtv=mGtv×wj。mCtv適用于手性分子、非手性分子及內消鏇異構體的結構差異錶徵。用多元統計迴歸研究18種手性羥痠和氨基痠的薄層色譜保留指數（RM）與mCtv的定量構效關繫，經最佳變量子集迴歸建立其四元數學模型，傳統的判定繫數（R2）為0.973，逐一剔除法（leave-one-out，LOO）的交互驗證繫數（Q2）為0.950，結果證明具有良好的穩健性及預測能力。根據進入該模型的4箇手性連接性指數（0Cpv、2Cpv、Cchv、5Cpv）可知，影響手性有機痠保留指數的主要因素是分子的二維結構特徵和分子的手性特徵以及柔韌性、摺疊程度等三維結構因素。從上可見，新建手性連接性指數對手性有機痠的保留指數錶徵具有閤理性與有效性，為預測手性有機痠的保留指數提供瞭一種有效方法。
기우Kier적분자련접성지수급린접구진제출신형분자련접성지수（mGtv）；인입수성지수（wj）병건립료수성련접성지수（mCtv）：mCtv=mGtv×wj。mCtv괄용우수성분자、비수성분자급내소선이구체적결구차이표정。용다원통계회귀연구18충수성간산화안기산적박층색보보류지수（RM）여mCtv적정량구효관계，경최가변양자집회귀건립기사원수학모형，전통적판정계수（R2）위0.973，축일척제법（leave-one-out，LOO）적교호험증계수（Q2）위0.950，결과증명구유량호적은건성급예측능력。근거진입해모형적4개수성련접성지수（0Cpv、2Cpv、Cchv、5Cpv）가지，영향수성유궤산보류지수적주요인소시분자적이유결구특정화분자적수성특정이급유인성、절첩정도등삼유결구인소。종상가견，신건수성련접성지수대수성유궤산적보류지수표정구유합이성여유효성，위예측수성유궤산적보류지수제공료일충유효방법。
On the basis of Kier’s molecular connectivity indices and conjugated matrix,novel molecular connectivity indices( mGtv )were defined and calculated for 18 chiral hydroxyl acids and amino acids. The chiral connectivity indices( mCtv)were introduced by extending mGtv:mCtv= mGtv ×wj ,where wj is the chiral index. The quantitative structure-retention index relation-ship( QSRR) between the retention index( RM ) of thin-layer chromatogram for the chiral organic acids and mCtvwas studied by multivariate statistical regression. By leaps-and-bounds regression analysis,the best four-parameter QSRR model was set up,and the traditional corre-lation coefficient( R2 )and the cross-validation correlation coefficient( Q2 )of leave-one-out (LOO)were 0. 973 and 0. 950,respectively. The results demonstrated that the model was highly reliable and had good predictive ability from the point of view of statistics. From the four parameters( 0Cpv, 2Cpv, Cchv, 5Cpv )of the model,it is known that the dominant influence fac-tors of the retention index were the molecular structure characteristics of two-dimensional and the space factors:the chiral characteristics,the flexibility and the puckered degree of mole-cules for the chiral organic acids. The results showed that the new parameter mCtvhad good rationality and efficiency for the retention indices of the chiral organic acids. Therefore,an effective method was provided to predict the retention indices of the chiral organic acids.
