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.

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.

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)

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.