Convolutional Neural Network-Based Compound Fingerprint Prediction for Metabolite Annotation
Metabolite annotation has been a challenging issue especially in untargeted metabolomics studies by liquid chromatography coupled with mass spectrometry (LC-MS). This is in part due to the limitations of publicly available spectral libraries, which consist of tandem mass spectrometry (MS/MS) data ac...
Main Authors: | Shijinqiu Gao, Hoi Yan Katharine Chau, Kuijun Wang, Hongyu Ao, Rency S. Varghese, Habtom W. Ressom |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2022-06-01
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Series: | Metabolites |
Subjects: | |
Online Access: | https://www.mdpi.com/2218-1989/12/7/605 |
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