Prediction of Retention Index of Ammoides Atlantica Compounds Using Quantitative Structure-Retention Relationship Study (QSRR)

Subject Areas :

saeed  Nekoei ¹ (shahrood university)
سید عباس  طاهری ² (IAU)

Received: 2021-08-21 Accepted : 2021-08-21 Published : 2021-02-19

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Abstract :

Essential oils and related compounds are widely used in traditional medicine, food industry, perfumery and pharmaceutical industries. In this study, a quantitative structure-retention relationship study was performed on the inhibition index of 32 compounds of essential oil of Ammoides Atlantica. Genetic algorithm was used to select the descriptors. Multiple linear regression (MLR) was used as a linear method to model the retention index of these compounds. In order to check the validity of these models, in addition to using the test series, other methods such as LOO and LGO and Y-randomization were used. Correlation coefficients for the test series were obtained by MLR model equal to 0.894 and relative error percentage equal to 5.57. Statistical data show that the GA-MLR method has provided acceptable predictions.