Cross-Modal Retrieval between 13C NMR Spectra and Structures for Compound Identification Using Deep Contrastive Learning-Reference-Cited by-同舟云学术

Cross-Modal Retrieval between 13C NMR Spectra and Structures for Compound Identification Using Deep Contrastive Learning

Published:2021-11-29 Issue:50 Volume:93 Page:16947-16955
ISSN:0003-2700
Container-title:Analytical Chemistry
language:en
Short-container-title:Anal. Chem.

Author:

Yang Zhuo¹,Song Jianfei²,Yang Minjian¹,Yao Lin²,Zhang Jiahua²,Shi Hui³,Ji Xiangyang⁴,Deng Yafeng²⁴,Wang Xiaojian¹^ORCID

Affiliation:

1. State Key Laboratory of Bioactive Substances and Functions of Natural Medicines, Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences. Beijing 100050, China

2. Institute of Artificial Intelligence Research, Qihoo of Beijing Science and Technology Co. Ltd., Beijing 100015, China

3. The Pharmacy Informatics Branch of China International Exchange and Promotive Association for Medical and Health Care, Beijing 100005, China

4. Department of Automation, Tsinghua University, Beijing 100084, China

Funder

Ministry of Science and Technology of the People's Republic of China

National Natural Science Foundation of China

CAMS Innovation Fund for Medical Sciences

Disciplines Construction Project

Publisher

American Chemical Society (ACS)

Subject

Analytical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.analchem.1c04307

Reference41 articles.

1. MolDiscovery: learning mass spectrometry fragmentation of small molecules

2. SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information

3. Searching molecular structure databases with tandem mass spectra using CSI:FingerID

4. MixONat, a Software for the Dereplication of Mixtures Based on 13C NMR Spectroscopy

5. Application of the Maximal Common Substructure Algorithm to Automatic Interpretation of 13C-NMR Spectra

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