By classifying non-hydrogen atoms of organic compounds,parametric dyeing,and establishing the relationship between them,new structure descriptors were constructed.The structure of 64 volatile organic compounds of Erigeron breviscapus was parametrically characterized.The multiple linear regression (MLR) and partial least squares regression (PLS) methods were used to build two models of the relationship between compound structure and chromatographic retention time.The stability of the models was evaluated by the "leave-one-out" cross tests,and the predictive ability of the models was tested by an external sample set.The correlation coefficients (R²),cross-test correlation coefficients (R²_CV),and external prediction correlation coefficients (R²_test) of the two models are excellent,which indicates the good fitting ability,stability,and external prediction ability of the models.The structural factors affecting the chromatographic retention time of the compounds were analyzed.The results show that the more first and second type of non-hydrogen atoms in a compound,the compound may has a larger chromatographic retention time (t_R) value.This paper has certain reference value for the study on the relationship between the structure and properties of volatile organic compounds.