Use of Computer-Assisted Methods for the Modeling of the Retention Time of a Variety of Volatile Organic Compounds: A PCA-MLR-ANN Approach

Abstract

A hybrid method consisting of principal component analysis (PCA), multiple linear regressions (MLR), and artificial neural network (ANN) was developed to predict the retention time of 149 C(3)-C(12) volatile organic compounds for a DB-1 stationary phase. PCA and MLR methods were used as feature-selection tools, and a neural network was employed for… (More)
DOI: 10.1021/ci0342270

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