Determination of Flavonoid Glycoside Isomers Using Vision Transformer and Tandem Mass Spectrometry
A vision transformer (ViT)-based deep neural network was applied to classify the flavonoid glycoside isomers by analyzing electrospray ionization tandem mass spectrometry (ESI-MS/MS) spectra. Our model successfully classified the flavonoid isomers with various substitution patterns (3-O, 6-C, 7-O, 8...
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-12-01
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| Series: | Plants |
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| Online Access: | https://www.mdpi.com/2223-7747/13/23/3401 |
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| author | Ji In Park Myeong Ji Kim Kyu Hyeong Lee Seung Hyun Oh Young Hoon Kang Hyunwoo Kim |
| author_facet | Ji In Park Myeong Ji Kim Kyu Hyeong Lee Seung Hyun Oh Young Hoon Kang Hyunwoo Kim |
| author_sort | Ji In Park |
| collection | DOAJ |
| description | A vision transformer (ViT)-based deep neural network was applied to classify the flavonoid glycoside isomers by analyzing electrospray ionization tandem mass spectrometry (ESI-MS/MS) spectra. Our model successfully classified the flavonoid isomers with various substitution patterns (3-O, 6-C, 7-O, 8-C, 4′-O) and multiple glycosides, achieving over 80% accuracy during training. In addition, the experimental spectra from flavonoid glycoside standards were acquired with different adducts, and our model showed robust performance regardless of the experimental conditions. As a result, the vision transformer-based computer vision model is promising for analyzing mass spectrometry data. |
| format | Article |
| id | doaj-art-2c9558b1fdba4fdca4b0f13cdfae94bc |
| institution | OA Journals |
| issn | 2223-7747 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
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| series | Plants |
| spelling | doaj-art-2c9558b1fdba4fdca4b0f13cdfae94bc2025-08-20T01:55:33ZengMDPI AGPlants2223-77472024-12-011323340110.3390/plants13233401Determination of Flavonoid Glycoside Isomers Using Vision Transformer and Tandem Mass SpectrometryJi In Park0Myeong Ji Kim1Kyu Hyeong Lee2Seung Hyun Oh3Young Hoon Kang4Hyunwoo Kim5College of Pharmacy and Integrated Research Institute for Drug Development, Dongguk University-Seoul, Goyang 10326, Republic of KoreaCollege of Pharmacy and Integrated Research Institute for Drug Development, Dongguk University-Seoul, Goyang 10326, Republic of KoreaCollege of Pharmacy and Integrated Research Institute for Drug Development, Dongguk University-Seoul, Goyang 10326, Republic of KoreaCollege of Pharmacy and Integrated Research Institute for Drug Development, Dongguk University-Seoul, Goyang 10326, Republic of KoreaCollege of Pharmacy and Integrated Research Institute for Drug Development, Dongguk University-Seoul, Goyang 10326, Republic of KoreaCollege of Pharmacy and Integrated Research Institute for Drug Development, Dongguk University-Seoul, Goyang 10326, Republic of KoreaA vision transformer (ViT)-based deep neural network was applied to classify the flavonoid glycoside isomers by analyzing electrospray ionization tandem mass spectrometry (ESI-MS/MS) spectra. Our model successfully classified the flavonoid isomers with various substitution patterns (3-O, 6-C, 7-O, 8-C, 4′-O) and multiple glycosides, achieving over 80% accuracy during training. In addition, the experimental spectra from flavonoid glycoside standards were acquired with different adducts, and our model showed robust performance regardless of the experimental conditions. As a result, the vision transformer-based computer vision model is promising for analyzing mass spectrometry data.https://www.mdpi.com/2223-7747/13/23/3401flavonoidartificial intelligencevision transformer |
| spellingShingle | Ji In Park Myeong Ji Kim Kyu Hyeong Lee Seung Hyun Oh Young Hoon Kang Hyunwoo Kim Determination of Flavonoid Glycoside Isomers Using Vision Transformer and Tandem Mass Spectrometry Plants flavonoid artificial intelligence vision transformer |
| title | Determination of Flavonoid Glycoside Isomers Using Vision Transformer and Tandem Mass Spectrometry |
| title_full | Determination of Flavonoid Glycoside Isomers Using Vision Transformer and Tandem Mass Spectrometry |
| title_fullStr | Determination of Flavonoid Glycoside Isomers Using Vision Transformer and Tandem Mass Spectrometry |
| title_full_unstemmed | Determination of Flavonoid Glycoside Isomers Using Vision Transformer and Tandem Mass Spectrometry |
| title_short | Determination of Flavonoid Glycoside Isomers Using Vision Transformer and Tandem Mass Spectrometry |
| title_sort | determination of flavonoid glycoside isomers using vision transformer and tandem mass spectrometry |
| topic | flavonoid artificial intelligence vision transformer |
| url | https://www.mdpi.com/2223-7747/13/23/3401 |
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