MolDiscovery: learning mass spectrometry fragmentation of small molecules

A large number of mass spectra from different samples have been collected, and to identify small molecules from these spectra, database searches are needed, which is challenging. Here, the authors report molDiscovery, a mass spectral database search method that uses an algorithm to generate mass spe...

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Autores principales:	Liu Cao, Mustafa Guler, Azat Tagirdzhanov, Yi-Yuan Lee, Alexey Gurevich, Hosein Mohimani
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/b5736e082df741b58ccc64d2ef165635
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id	oai:doaj.org-article:b5736e082df741b58ccc64d2ef165635
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spelling	oai:doaj.org-article:b5736e082df741b58ccc64d2ef1656352021-12-02T17:39:56ZMolDiscovery: learning mass spectrometry fragmentation of small molecules10.1038/s41467-021-23986-02041-1723https://doaj.org/article/b5736e082df741b58ccc64d2ef1656352021-06-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-23986-0https://doaj.org/toc/2041-1723A large number of mass spectra from different samples have been collected, and to identify small molecules from these spectra, database searches are needed, which is challenging. Here, the authors report molDiscovery, a mass spectral database search method that uses an algorithm to generate mass spectrometry fragmentations and learns a probabilistic model to match small molecules with their mass spectra.Liu CaoMustafa GulerAzat TagirdzhanovYi-Yuan LeeAlexey GurevichHosein MohimaniNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-13 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Liu Cao Mustafa Guler Azat Tagirdzhanov Yi-Yuan Lee Alexey Gurevich Hosein Mohimani MolDiscovery: learning mass spectrometry fragmentation of small molecules
description	A large number of mass spectra from different samples have been collected, and to identify small molecules from these spectra, database searches are needed, which is challenging. Here, the authors report molDiscovery, a mass spectral database search method that uses an algorithm to generate mass spectrometry fragmentations and learns a probabilistic model to match small molecules with their mass spectra.
format	article
author	Liu Cao Mustafa Guler Azat Tagirdzhanov Yi-Yuan Lee Alexey Gurevich Hosein Mohimani
author_facet	Liu Cao Mustafa Guler Azat Tagirdzhanov Yi-Yuan Lee Alexey Gurevich Hosein Mohimani
author_sort	Liu Cao
title	MolDiscovery: learning mass spectrometry fragmentation of small molecules
title_short	MolDiscovery: learning mass spectrometry fragmentation of small molecules
title_full	MolDiscovery: learning mass spectrometry fragmentation of small molecules
title_fullStr	MolDiscovery: learning mass spectrometry fragmentation of small molecules
title_full_unstemmed	MolDiscovery: learning mass spectrometry fragmentation of small molecules
title_sort	moldiscovery: learning mass spectrometry fragmentation of small molecules
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/b5736e082df741b58ccc64d2ef165635
work_keys_str_mv	AT liucao moldiscoverylearningmassspectrometryfragmentationofsmallmolecules AT mustafaguler moldiscoverylearningmassspectrometryfragmentationofsmallmolecules AT azattagirdzhanov moldiscoverylearningmassspectrometryfragmentationofsmallmolecules AT yiyuanlee moldiscoverylearningmassspectrometryfragmentationofsmallmolecules AT alexeygurevich moldiscoverylearningmassspectrometryfragmentationofsmallmolecules AT hoseinmohimani moldiscoverylearningmassspectrometryfragmentationofsmallmolecules
_version_	1718379784916959232

MolDiscovery: learning mass spectrometry fragmentation of small molecules

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