Quantitative Structure-Retention Relationship (QSRR) Covats Index of Boiss Nepeta macrosiphon

Subject Areas :

azam vafaei ¹

1 - خیابان کیامرثی کوچه سیزدهم سمت چپ درب سوم منزل وفائی

Received: 2022-04-14 Accepted : 2022-05-02 Published : 2021-11-22

Keywords: Boiss Nepeta macrosiphon, Qovats index, multiple linear regression, Quantitative structure-inhibition relationship,

Abstract :

Quantitative structure-Retention relationship (QSRR) studies were performed on the Covats index of the constituents of Boiss Nepeta macrosiphon. The stepwise method was used to select the appropriate descriptors. Selected descriptors of this method were used to model and predict the retention index of these compounds by multiple linear regression (MLR). In order to evaluate the validity of the model, various methods such as using a test series and rejecting each data step by step were used. The results show the good ability of SR-MLR method to predict retention index. The coefficients for determining the training and test series were 0.996 and 0.998, respectively.