ReviewComputational and structural biotechnology journal2022
Strategies for structure elucidation of small molecules based on LC-MS/MS data from complex biological samples.
Review in Computational and structural biotechnology journal, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Mass spectrometry-based metabolomics approaches to interrogate host-microbiome interactions in mammalian systems.Natural product reports · 2026Review
- Cationic covalent organic frameworks for simultaneous capture and high-performance enrichment of multiple angiotensins and aldosterone in human plasma.Mikrochimica acta · 2026Article
- Identification of novel sugar-small-molecule conjugates in human urine based on multi-energy LC-MS/MS analysis.Analytical and bioanalytical chemistry · 2026Article
- Deep Learning-Based and Python-Driven Construction and Application of a Mass Spectrometry Data Analysis Workflow: Taking Glucosinolates as an Example.Metabolites · 2026Article
- An Overview of Limonoids and Other Natural Products Isolated from the Medicinal PlantPlants (Basel, Switzerland) · 2026Review
- Article
- Chemical characteristics vectors map the chemical space of natural biomes from untargeted mass spectrometry data.Journal of cheminformatics · 2025Article
- ROASMI: accelerating small molecule identification by repurposing retention data.Journal of cheminformatics · 2025Article
- A metabolomics perspective on clorobiocin biosynthesis: discovery of bromobiocin and novel derivatives through LC-MSMicrobiology spectrum · 2024Article
- Tailored Mass Spectral Data Exploration Using the SpecXplore Interactive Dashboard.Analytical chemistry · 2024Article
- Chemical-tag-based semi-annotated metabolomics facilitates gene identification and specialized metabolic pathway elucidation in wheat.The Plant cell · 2024Article
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5 authors.
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Abstract
LC-MS/MS is a major analytical platform for metabolomics, which has become a recent hotspot in the research fields of life and environmental sciences. By contrast, structure elucidation of small molecules based on LC-MS/MS data remains a major challenge in the chemical and biological interpretation of untargeted metabolomics datasets. In recent years, several strategies for structure elucidation using LC-MS/MS data from complex biological samples have been proposed, these strategies can be simply categorized into two types, one based on structure annotation of mass spectra and for the other on retention time prediction. These strategies have helped many scientists conduct research in metabolite-related fields and are indispensable for the development of future tools. Here, we summarized the characteristics of the current tools and strategies for structure elucidation of small molecules based on LC-MS/MS data, and further discussed the directions and perspectives to improve the power of the tools or strategies for structure elucidation.
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