Machine learning-assisted structure annotation of natural products based on MS and NMR data
Literature Information
Covering: up to March 2023 Machine learning (ML) has emerged as a popular tool for analyzing the structures of natural products (NPs). This review presents a summary of the recent advancements in ML-assisted mass spectrometry (MS) and nuclear magnetic resonance (NMR) data analysis to establish the chemical structures of NPs. First, ML-based MS/MS analyses that rely on library matching are discussed, which involves the utilization of ML algorithms to calculate similarity, predict the MS/MS fragments, and form molecular fingerprint. Then, ML assisted MS/MS structural annotation without library matching is reviewed. Furthermore, the cases of ML algorithms in assisting structural studies of NPs based on NMR are discussed from four perspectives: NMR prediction, functional group identification, structural categorization and quantum chemical calculation. Finally, the review concludes with a discussion of the challenges and the trends associated with the structural establishment of NPs based on ML algorithms.
Related Literature
Effect of substituting donors on the hole mobility of hole transporting materials in perovskite solar cells: a DFT study
Md Al Mamunur Rashid, Sein Min, Sung Keon Namgoong, Keunhong Jeong
DOI: 10.1039/D3CP04310J
Designing idealised devices for bias-free solar water splitting
Jaemin Park, Dukjoon Kim, Jung Kyu Kim
DOI: 10.1039/D3SE01371E
The effects of water, substrate, and intermediate adsorption on the photocatalytic decomposition of air pollutants over nano-TiO2 photocatalysts
Zhifeng Lin, Xueding Jiang, Weicheng Xu, Fuhua Li, Xin Chen, Si Liu, Xihong Lu
DOI: 10.1039/D3CP04350A
Aging of quinoxaline-based polymer solar cells under UV-free white light
Martin Hager, Frédéric Laquai, Yingping Zou
DOI: 10.1039/D3SE00987D
Band inversion and switchable magnetic properties of two-dimensional RuClF/WSe2 van der Waals heterostructures
Ziyu Liu, Baozeng Zhou, Xiaocha Wang, Wenbo Mi
DOI: 10.1039/D3CP05545K
Combining experiment and energy landscapes to explore anaerobic heme breakdown in multifunctional hemoproteins
Alasdair D. Keith, Elizabeth B. Sawyer, Desmond C. Y. Choy, Yuhang Xie, George S. Biggs, Oskar James Klein, Paul D. Brear, David J. Wales, Paul D. Barker
DOI: 10.1039/D3CP03897A
Probing the conformational dynamics of an Ago–RNA complex in water/methanol solution
Alessandro Grottesi
DOI: 10.1039/D3CP05530B
Correction: Extracting accurate information from triplet–triplet annihilation upconversion data with a mass-conserving kinetic model
Abhishek Kalpattu, Tristan Dilbeck, Kenneth Hanson
DOI: 10.1039/D3CP90241B
Unravelling the band splitting origin in bulk and 2D distorted α-CsPbI3 perovskite
Safieh Nazari, Fatemeh Mohammad Dezashibi, Nadia Babaei Bidmeshki
DOI: 10.1039/D3CP04558G
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
Source Journal
Natural Product Reports

Natural Product Reports (NPR) is a critical review journal that stimulates progress in all areas of natural products research, including isolation, structural and stereochemical determination, biosynthesis, biological activity and synthesis. The scope of the journal is very broad, and many reviews discuss the role of natural products in the wider bioinorganic, bioorganic and chemical biology communities. Areas covered include the following: Enzymology Nucleic acids Genetics Chemical ecology Carbohydrates Primary and secondary metabolism Analytical techniques NPR articles are designed to give an interesting insight into the topic, focusing on the key developments that have shaped a field. Authors are encouraged to include their own perspective on developments, trends and future directions. Articles providing a very comprehensive overview or exhaustive list of previous literature and lacking critical insight are generally not suitable for publication in NPR. Meta-analyses of previously published data using existing tools can be included, however NPR articles should not include any new methods or data.










![2-Methylbenzo[h]quinoline structure 2-Methylbenzo[h]quinoline structure](https://static.chemtradehub.com/structs/605/605-88-9-ac43.webp)



