摘要
采用拓扑指数m(Q)、定位基参数(Sox)与酯类物质在两种固定相上的气相色谱保留指数值(RI)进行分析,发现RI与上述参数之间存在良好的相关性,其关系可表示为:RI=d+a0Q-b1Q+cSox,式中a,b,c,d为系数。相关系数均大于0.99。继以留一法(Leave-one-out,LOO)进行交互检验,相关系数RCV均大于0.98。表明所建定量结构-保留关系(QSRR)模型具有良好的稳定性和预测能力,较好地揭示了酯类物质在不同固定相上气相色谱保留指数的变化规律。
A topological index （^mQ） and a orientating group parameter （Sox） and the gas chromatographic retention indices （RI） of esters in liquor on two different stationary phases were studied. The results showed that there was a general linear relationships between ^mQ,Sox and RI. The equation could be expressed as follows： RI=d＋a^0Q-b^1Q＋cSox, where a, b, c, d as coefficients. The correlation coefficients were larger than 0.99 for esters. The performance of the model was tested through cross-validation by the leave-one-out procedure （LOO） and satisfactory results were obtained （Rcv were larger than 0.98）. These models could better elucidate the change rules of the gas chromatographic retention indices for esters. Besides, It had been demonstrated that the quantitative structure retention relationship （QSRR） models had good stability and predictability. （Tran. by YUE Yang）
出处
《酿酒科技》
北大核心
2005年第11期78-80,共3页
Liquor-Making Science & Technology
基金
山西省自然科学基金(20041013)资助项目
关键词
酯
酯分子结构
气相色谱保留指数
相关性
esters
ester molecular structure
gas chromatographic retention indices
correlativity
