Deep-Learning-Based Mixture Identification for Nuclear Magnetic Resonance Spectroscopy Applied to Plant Flavors

• Published in: Molecules (Basel, Switzerland) Vol. 28; no. 21; p. 7380
• Main Authors: Wang, Yufei, Wei, Weiwei, Du, Wen, Cai, Jiaxiao, Liao, Yuxuan, Lu, Hongmei, Kong, Bo, Zhang, Zhimin
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 01-11-2023
• Subjects: Accuracy; Artificial intelligence; Chemistry; Datasets; Deep learning; Identification; Machine learning; Mass spectrometry; Metabolites; mixture identification; Neural networks; NMR; Nuclear magnetic resonance; Nuclear magnetic resonance spectroscopy; plant flavors; Scientific imaging; spatial pyramid pooling; China
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules28217380

Nuclear magnetic resonance (NMR) is a crucial technique for analyzing mixtures consisting of small molecules, providing non-destructive, fast, reproducible, and unbiased benefits. However, it is challenging to perform mixture identification because of the offset of chemical shifts and peak overlaps that often exist in mixtures such as plant flavors. Here, we propose a deep-learning-based mixture identification method (DeepMID) that can be used to identify plant flavors (mixtures) in a formulated flavor (mixture consisting of several plant flavors) without the need to know the specific components in the plant flavors. A pseudo-Siamese convolutional neural network (pSCNN) and a spatial pyramid pooling (SPP) layer were used to solve the problems due to their high accuracy and robustness. The DeepMID model is trained, validated, and tested on an augmented data set containing 50,000 pairs of formulated and plant flavors. We demonstrate that DeepMID can achieve excellent prediction results in the augmented test set: ACC = 99.58%, TPR = 99.48%, FPR = 0.32%; and two experimentally obtained data sets: one shows ACC = 97.60%, TPR = 92.81%, FPR = 0.78% and the other shows ACC = 92.31%, TPR = 80.00%, FPR = 0.00%. In conclusion, DeepMID is a reliable method for identifying plant flavors in formulated flavors based on NMR spectroscopy, which can assist researchers in accelerating the design of flavor formulations.