From mass to metabolite in human untargeted metabolomics: recent advances in annotation of metabolites applying liquid chromatography-mass spectrometry data

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@article{b0ab4c171488467a8092af97a295af7a,
title = "From mass to metabolite in human untargeted metabolomics: recent advances in annotation of metabolites applying liquid chromatography-mass spectrometry data",
abstract = "The relatively unbiased study of metabolites in biological systems is called untargeted metabolomics and the application of liquid chromatography-mass spectrometry platforms for data acquisition is now common across the world. When operating in its most unbiased form, this experimental strategy starts from assuming no knowledge of the metabolites to be detected and instead the data acquired is used to annotate or identify the detected metabolites on astudy-by-study basis. The process of metabolite annotation is a bottleneck in untargeted metabolomics and which significant progress has been made in the last ten years in understanding the limitations and developing new experimental and computational methods and tools to enhance our capabilities. In this review we will describe the current status of tools applied for metabolite annotation and discuss current areas where further work is required.",
keywords = "Untargeted metabolomics, annotation, identification, electrospray, mass spectrometry, mass spectral libraries, gas phase fragmentation, metabolomics databases",
author = "William Nash and Warwick Dunn",
year = "2018",
month = nov,
day = "29",
doi = "10.1016/j.trac.2018.11.022",
language = "English",
journal = "Trends in Analytical Chemistry",
issn = "0165-9936",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - From mass to metabolite in human untargeted metabolomics: recent advances in annotation of metabolites applying liquid chromatography-mass spectrometry data

AU - Nash, William

AU - Dunn, Warwick

PY - 2018/11/29

Y1 - 2018/11/29

N2 - The relatively unbiased study of metabolites in biological systems is called untargeted metabolomics and the application of liquid chromatography-mass spectrometry platforms for data acquisition is now common across the world. When operating in its most unbiased form, this experimental strategy starts from assuming no knowledge of the metabolites to be detected and instead the data acquired is used to annotate or identify the detected metabolites on astudy-by-study basis. The process of metabolite annotation is a bottleneck in untargeted metabolomics and which significant progress has been made in the last ten years in understanding the limitations and developing new experimental and computational methods and tools to enhance our capabilities. In this review we will describe the current status of tools applied for metabolite annotation and discuss current areas where further work is required.

AB - The relatively unbiased study of metabolites in biological systems is called untargeted metabolomics and the application of liquid chromatography-mass spectrometry platforms for data acquisition is now common across the world. When operating in its most unbiased form, this experimental strategy starts from assuming no knowledge of the metabolites to be detected and instead the data acquired is used to annotate or identify the detected metabolites on astudy-by-study basis. The process of metabolite annotation is a bottleneck in untargeted metabolomics and which significant progress has been made in the last ten years in understanding the limitations and developing new experimental and computational methods and tools to enhance our capabilities. In this review we will describe the current status of tools applied for metabolite annotation and discuss current areas where further work is required.

KW - Untargeted metabolomics

KW - annotation

KW - identification

KW - electrospray

KW - mass spectrometry

KW - mass spectral libraries

KW - gas phase fragmentation

KW - metabolomics databases

U2 - 10.1016/j.trac.2018.11.022

DO - 10.1016/j.trac.2018.11.022

M3 - Article

JO - Trends in Analytical Chemistry

JF - Trends in Analytical Chemistry

SN - 0165-9936

ER -