Chemometrics‐based models hyphenated with ensemble machine learning for retention time simulation of isoquercitrin in Coriander sativum L. using high‐performance liquid chromatography

Abstract

In this research, two nonlinear models, namely; adaptive neuro‐fuzzy inference system and feed‐forward neural network and a classical linear model were employed for the prediction of retention time of isoquercitrin in Coriander sativum L. using the high‐performance liquid chromatography technique. The prediction employed the use of composition of mobile phase and pH as the corresponding input parameters. The performance indices of the models were evaluated using root mean square error, determination co‐efficient, and correlation co‐efficient. The results obtained from the simple models showed that subclustering‐adaptive‐neuro fuzzy inference system gave the best results in both the training and testing phases and boosted the performance accuracy of the simple models. The overall comparison of the results showed that subclustering‐adaptive‐neuro fuzzy inference system ensemble demonstrated outstanding performance and increased the accuracy of the single models and ensemble models in the testing phase, up to 35% and 3%, respectively.

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