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orientating group parameter
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  定位基参数
     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+a0Q-b1Q+cSox,where a,b,c,d as coefficients.
     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。
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     group.
     LPS+ICAM1单抗处理组;
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     group
     Ⅰ组只饲喂基础日粮;
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     Its key is of education orientating humanism.
     而培养健全人格的关键是教育以人为本。
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     Scattering Parameter
     散射参数
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     basic assumptions orientating to constructivism;
     基本假设倾向于建构主义;
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A characteristic value of atom i is defined as A_i=(δ_i~v+∑n_(ij)δ_(ij)~v)/(1+∑n_(ij)) . Based on the adjacency matrix, an average valence connectivity index is set up by A_i as ()~mL=(∑(A_i·A_j·A_k…))~(-0.5). The first topological index ()~1L among ()~mL is defined as ~1L=∑(A_i·A_j)~(-0.5). Then ()~1L of aliphatic alcohols were calculated. ()~1L has good structural selectivity. ()~1L and orientating group parameter (β) have high correlativity with the gas chromatographic retention indices of 25 aliphatic...

A characteristic value of atom i is defined as A_i=(δ_i~v+∑n_(ij)δ_(ij)~v)/(1+∑n_(ij)) . Based on the adjacency matrix, an average valence connectivity index is set up by A_i as ()~mL=(∑(A_i·A_j·A_k…))~(-0.5). The first topological index ()~1L among ()~mL is defined as ~1L=∑(A_i·A_j)~(-0.5). Then ()~1L of aliphatic alcohols were calculated. ()~1L has good structural selectivity. ()~1L and orientating group parameter (β) have high correlativity with the gas chromatographic retention indices of 25 aliphatic alcohols on six different stationary phases (SE-30, OV-3, OV-7, OV-11, OV-17 and OV-25). A general linear regression equation is proposed as follows: I=a+b()~1L+cβ, where I stands for the gas chromatographic retention index, a,b and c are regression coefficients. All the correlation coefficients were larger than 0.98. These models can better elucidate the change rule of the gas chromatographic retention indices for aliphatic alcohols. Moreover, using this model, the gas chromatographic retention indices of ten aliphatic alcohols have been predicted, and the results are quite satisfactory. It has been demonstrated that the quantitative structure-retention relationship (QSRR) models have good stability and predictability.

在分子图的邻接矩阵基础上 ,构建了一个化合物均价连接性指数 mL ,mL =∑ (Ai·Aj·Ak… ) -0 5,其中一阶指数1L及定位基参数 β与 2 5种脂肪醇在 6种固定相 (SE 30 ,OV 3,OV 7,OV 11,OV 17和OV 2 5 )上的气相色谱保留指数I显著相关 ,相关系数均大于 0 .98。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 ,较好地揭示了脂肪醇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+a0Q-b1Q+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...

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+a0Q-b1Q+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)

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。

Through the study on the relation between topological index ( ~mQ) , orientating group parameter (S- OX ) ,immobile liquid polarity values(CP) and the gas chromatographic retention indices (RI) of aliphatic alcohols on six different stationary phases, it was found that ~mQ, S- OX and CP had high correlativity with RI, the equation can be expressed as follows: RI= 158.384+57.722 ~0Q-12.049 ~1Q+5.720S- OX +5.756×CPThe performance of the model was tested through cross-validation by the leave-one-out procedure...

Through the study on the relation between topological index ( ~mQ) , orientating group parameter (S- OX ) ,immobile liquid polarity values(CP) and the gas chromatographic retention indices (RI) of aliphatic alcohols on six different stationary phases, it was found that ~mQ, S- OX and CP had high correlativity with RI, the equation can be expressed as follows: RI= 158.384+57.722 ~0Q-12.049 ~1Q+5.720S- OX +5.756×CPThe performance of the model was tested through cross-validation by the leave-one-out procedure (LOO) and satisfactory results were obtained (R- CV equals to 0.9909). This model can better elucidate the change rule of the gas chromatographic retention indices for aliphatic alcohols .It has been demonstrated that the quantitative structure retention relationship (QSRR) models have good stability and predictability.

采用拓扑指数(mQ)、定位基参数(SOX)及固定液极性值(CP)与脂肪醇在6种固定相上的气相色谱保留指数值(RI)进行了相关分析,发现RI与上述参数间存在良好的相关性,其关系可表示为:RI=158·384+57·7220Q-12·0491Q+5·720SOX+5·756CP R=0·9913继以留一法(Leave-one-out,LOO)进行交互检验,相关系数RCV=0·9909。说明所建定量结构-保留关系(QSRR)模型具有良好的稳定性和预测能力,较好地揭示了脂肪醇类物质在不同固定相上气相色谱保留指数的变化规律。

 
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