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Strategies for structure elucidation of small molecules based on LC–MS/MS data from complex biological samples
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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Research Network of Computational and Structural Biotechnology
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9489805/ https://www.ncbi.nlm.nih.gov/pubmed/36187931 http://dx.doi.org/10.1016/j.csbj.2022.09.004 |
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author | Tian, Zhitao Liu, Fangzhou Li, Dongqin Fernie, Alisdair R. Chen, Wei |
author_facet | Tian, Zhitao Liu, Fangzhou Li, Dongqin Fernie, Alisdair R. Chen, Wei |
author_sort | Tian, Zhitao |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-9489805 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Research Network of Computational and Structural Biotechnology |
record_format | MEDLINE/PubMed |
spelling | pubmed-94898052022-09-30 Strategies for structure elucidation of small molecules based on LC–MS/MS data from complex biological samples Tian, Zhitao Liu, Fangzhou Li, Dongqin Fernie, Alisdair R. Chen, Wei Comput Struct Biotechnol J Mini Review 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. Research Network of Computational and Structural Biotechnology 2022-09-07 /pmc/articles/PMC9489805/ /pubmed/36187931 http://dx.doi.org/10.1016/j.csbj.2022.09.004 Text en © 2022 The Author(s) https://creativecommons.org/licenses/by-nc-nd/4.0/This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). |
spellingShingle | Mini Review Tian, Zhitao Liu, Fangzhou Li, Dongqin Fernie, Alisdair R. Chen, Wei Strategies for structure elucidation of small molecules based on LC–MS/MS data from complex biological samples |
title | Strategies for structure elucidation of small molecules based on LC–MS/MS data from complex biological samples |
title_full | Strategies for structure elucidation of small molecules based on LC–MS/MS data from complex biological samples |
title_fullStr | Strategies for structure elucidation of small molecules based on LC–MS/MS data from complex biological samples |
title_full_unstemmed | Strategies for structure elucidation of small molecules based on LC–MS/MS data from complex biological samples |
title_short | Strategies for structure elucidation of small molecules based on LC–MS/MS data from complex biological samples |
title_sort | strategies for structure elucidation of small molecules based on lc–ms/ms data from complex biological samples |
topic | Mini Review |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9489805/ https://www.ncbi.nlm.nih.gov/pubmed/36187931 http://dx.doi.org/10.1016/j.csbj.2022.09.004 |
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