Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics

Collision cross section (CCS) information can aid the annotation of unknown metabolites. Here, the authors optimize the machine-learning based prediction of metabolite CCS values and curate a 1.6 million compound CCS atlas, improving annotation accuracy and coverage for known and unknown metabolites...

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Autores principales:	Zhiwei Zhou, Mingdu Luo, Xi Chen, Yandong Yin, Xin Xiong, Ruohong Wang, Zheng-Jiang Zhu
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/4cc6a094179b4b359ed49dbbe0bc6a19
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spelling	oai:doaj.org-article:4cc6a094179b4b359ed49dbbe0bc6a192021-12-02T15:09:25ZIon mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics10.1038/s41467-020-18171-82041-1723https://doaj.org/article/4cc6a094179b4b359ed49dbbe0bc6a192020-08-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-18171-8https://doaj.org/toc/2041-1723Collision cross section (CCS) information can aid the annotation of unknown metabolites. Here, the authors optimize the machine-learning based prediction of metabolite CCS values and curate a 1.6 million compound CCS atlas, improving annotation accuracy and coverage for known and unknown metabolites.Zhiwei ZhouMingdu LuoXi ChenYandong YinXin XiongRuohong WangZheng-Jiang ZhuNature PortfolioarticleScienceQENNature Communications, Vol 11, Iss 1, Pp 1-13 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Zhiwei Zhou Mingdu Luo Xi Chen Yandong Yin Xin Xiong Ruohong Wang Zheng-Jiang Zhu Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics
description	Collision cross section (CCS) information can aid the annotation of unknown metabolites. Here, the authors optimize the machine-learning based prediction of metabolite CCS values and curate a 1.6 million compound CCS atlas, improving annotation accuracy and coverage for known and unknown metabolites.
format	article
author	Zhiwei Zhou Mingdu Luo Xi Chen Yandong Yin Xin Xiong Ruohong Wang Zheng-Jiang Zhu
author_facet	Zhiwei Zhou Mingdu Luo Xi Chen Yandong Yin Xin Xiong Ruohong Wang Zheng-Jiang Zhu
author_sort	Zhiwei Zhou
title	Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics
title_short	Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics
title_full	Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics
title_fullStr	Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics
title_full_unstemmed	Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics
title_sort	ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/4cc6a094179b4b359ed49dbbe0bc6a19
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_version_	1718387812930158592

Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics

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