QSRR Study of Organic Dyes by Multiple Linear Regression Method Based on Genetic Algorithm (GA– MLR)

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Beiknejad D.; CHAICHI M.J.; FATEMI M.H.

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Paper Information

Journal: PROGRESS IN COLOR, COLORANTS AND COATINGS Year:2016 | Volume:9 | Issue:3 Page(s): 195-206

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Information Journal Paper

Title

QSRR Study of Organic Dyes by Multiple Linear Regression Method Based on Genetic Algorithm (GA– MLR)

Author(s)

Beiknejad D. | CHAICHI M.J. | FATEMI M.H. | Issue Writer Certificate

Keywords

Disperse dyes

GA-MLR

Paper chromatography

Quantitative structure-retention

relationship (QSRR)

Abstract

Quantitative structure-retention relationships (QSRRs) are used to correlate paper chromatographic retention factors of Disperse dyes with theoretical molecular descriptors. A data set of 23 compounds with known RF values was used. The genetic algorithm-multiple linear regression analysis (GA-MLR) with three selected theoretical descriptors was obtained. The stability and predictability of the model was validated by use of leave-one-out (LOO), leavemany-out (LMO) cross-validation, external validation, Y-randomization and applicability domain (AD) analysis. The GA-MLR revealed a statistically meaningful model showing the dependence of the RF value on sum of topological distances between N and Br atoms (T(N. . Br)), global topological charge index (JGT) and R autocorrelation of lag 5 / unweighted (R5u_A) of the compounds. Prog. Color Colorants Coat. 9 (2016), 195-206© Institute for Color Science and Technology.

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APA: Copy

Beiknejad, D., CHAICHI, M.J., & FATEMI, M.H.. (2016). QSRR Study of Organic Dyes by Multiple Linear Regression Method Based on Genetic Algorithm (GA– MLR). PROGRESS IN COLOR, COLORANTS AND COATINGS, 9(3 ), 195-206. SID. https://sid.ir/paper/268760/en

Vancouver: Copy

Beiknejad D., CHAICHI M.J., FATEMI M.H.. QSRR Study of Organic Dyes by Multiple Linear Regression Method Based on Genetic Algorithm (GA– MLR). PROGRESS IN COLOR, COLORANTS AND COATINGS[Internet]. 2016;9(3 ):195-206. Available from: https://sid.ir/paper/268760/en

IEEE: Copy

D. Beiknejad, M.J. CHAICHI, and M.H. FATEMI, “QSRR Study of Organic Dyes by Multiple Linear Regression Method Based on Genetic Algorithm (GA– MLR),” PROGRESS IN COLOR, COLORANTS AND COATINGS, vol. 9, no. 3 , pp. 195–206, 2016, [Online]. Available: https://sid.ir/paper/268760/en

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