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Taufiq Karma
Universitas Abulyatama
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Journal : Infolitika Journal of Data Science

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Backpropagation Neural Network-Based Prediction of Kovats Retention Index for Essential Oil Compounds Safhadi, Aulia Al-Jihad; Noviandy, Teuku Rizky; Irvanizam, Irvanizam; Suhendra, Rivansyah; Karma, Taufiq; Idroes, Rinaldi
Infolitika Journal of Data Science Vol. 2 No. 1 (2024): May 2024
Publisher : Heca Sentra Analitika

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.60084/ijds.v2i1.197

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.
Co-Authors Ade Kiki Riezky Ajaratudur Ali Bakri Ali Bakri Alyya Munira Andriaty, Syarifah Nora Anggi, Tiara Anggriani, Yayu Arsita Wulandari Bako, Winanda Banta Cut Bukhari Dewi Astini Diffa , Farah Diki, Diki Fajira, Mira Farah Diffa Fauziah, Niken Fitri, Melsi Efrika Fitria Fitria Gadis Halizasia Ghazi Mauer Idroes Hafni Zahara Heri Setiawan Hewindati, Yuni Tri Ifandi, Ilham Irlan Wilianda Irvanizam, Irvanizam Irwana, Salman Jainury, Aldi Jauna, Jauna Kala, Pasyamei Rumbune Khumairah, Rosika Kusumo, Fitranto Lala, Andi Mahruri Saputra Marlinda Marlinda Maulana, Aga Mazkina, Mazkina Melsi Efrika Merisa Mhd Hidayattullah Mirja, Mirja Mohd Isa T.Ibrahim Muhammad Daud Muhammad Ichsan Muhammad Ichsan Muhammad Muhammad Muhammad Rizki Muhammad Sabri Muhammad Yusuf Murni Yanti Murtadhahadi Naira, Alifya Zuriva Nasywa Nabila Nazrratul Hadawiyah Nurdin, Ambia Nurdin, Ambia Nurul Arisfa Oriza, Mutia Pasyamei Rembune Kala Purnama, M. Risky Putri Raisah Putri, Rosalia Rahmiyani, Dini Raisah, Putri Reka Julia Utama Riansyah, Ferdi Rinaldi Idroes Ristiani Ristiani Rosdiana, Eka Safhadi, Aulia Al-Jihad Saifuddin Saifuddin Saiful Basri Samsudin Samsudin Sari, Muliya Shofi, Shofi Siti Maulina Rukmana Siti Maulina Rukmana Siti Sarah Suhendra , Rivansyah Suhendra, Rivansyah Sukma, Nanda Syamsiar, Syamsiar Syarifah Rahmiza Teuku Rizky Noviandy Wangi, Putri Ayu Sekar Wildan Seni, Wildan Yanti, Murni Yayu Anggriani Yuni Agnes Lubis Yurianda, Zuhra Yustiana Yustiana, Yustiana Zafirah, Zafirah Zamzami Zamzami Zikra, Safaratul Zulmarhamah, Riya