Backpropagation Neural Network-Based Prediction of Kovats Retention Index for Essential Oil Compounds

Authors

  • Aulia Al-Jihad Safhadi Department of Informatics, Faculty of Mathematics and Natural Sciences, Universitas Syiah Kuala, Banda Aceh 23111, Indonesia
  • Teuku Rizky Noviandy Interdisciplinary Innovation Research Unit, Graha Primera Saintifika, Aceh Besar 23771, Indonesia
  • Irvanizam Irvanizam Department of Informatics, Faculty of Mathematics and Natural Sciences, Universitas Syiah Kuala, Banda Aceh 23111, Indonesia
  • Rivansyah Suhendra Department of Information Technology, Faculty of Engineering, Universitas Teuku Umar, Aceh
  • Taufiq Karma Department of Occupational Health and Safety, Faculty of Health Sciences, Universitas Abulyatama, Aceh Besar 23372, Indonesia
  • Rinaldi Idroes Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Syiah Kuala, Banda Aceh 23111, Indonesia

DOI:

https://doi.org/10.60084/ijds.v2i1.197

Keywords:

ANN, Machine learning, Supervised learning, Gas chromatography

Abstract

The identification of chemical compounds in essential oils is crucial in industries such as pharmaceuticals, perfumery, and food. Kovats Retention Index (RI) values are essential for compound identification using gas chromatography-mass spectrometry (GC-MS). Traditional RI determination methods are time-consuming, labor-intensive, and susceptible to experimental variability. Recent advancements in data science suggest that artificial intelligence (AI) can enhance RI prediction accuracy and efficiency. However, the full potential of AI, particularly artificial neural networks (ANN), in predicting RI values remains underexplored. This study develops a backpropagation neural network (BPNN) model to predict the Kovats RI values of essential oil compounds using five molecular descriptors: ATSc1, VCH-7, SP-1, Kier1, and MLogP. We trained the BPNN on a dataset of 340 essential oil compounds and optimized it through hyperparameter tuning. We show that the optimized BPNN model, with an epoch count of 100, a learning rate of 0.1, a hidden layer size of 10 neurons, and the ReLU activation function, achieves an R² value of 0.934 and a Root Mean Squared Error (RMSE) of 76.98. These results indicate a high correlation between predicted and actual RI values and a low average prediction error. Our findings demonstrate that BPNNs can significantly improve the efficiency and accuracy of compound identification, reducing reliance on traditional experimental methods.

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Published

2024-05-23

How to Cite

Safhadi, A. A.-J., Noviandy, T. R., Irvanizam, I., Suhendra, R., Karma, T., & Idroes, R. (2024). Backpropagation Neural Network-Based Prediction of Kovats Retention Index for Essential Oil Compounds. Infolitika Journal of Data Science, 2(1), 28–33. https://doi.org/10.60084/ijds.v2i1.197

Issue

Vol. 2 No. 1 (2024): May 2024

Section

Articles

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Copyright (c) 2024 Aulia Al-Jihad Safhadi, Teuku Rizky Noviandy, Irvanizam Irvanizam, Rivansyah Suhendra, Taufiq Karma, Rinaldi Idroes

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