FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry

Abstract Currently, in mass spectrometry-based metabolomics, limited reference mass spectra are available for flavonoid identification. In the present study, a database of probable mass fragments for 6,867 known flavonoids (FsDatabase) was manually constructed based on new structure- and fragmentati...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Nayumi Akimoto, Takeshi Ara, Daisuke Nakajima, Kunihiro Suda, Chiaki Ikeda, Shingo Takahashi, Reiko Muneto, Manabu Yamada, Hideyuki Suzuki, Daisuke Shibata, Nozomu Sakurai
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/a5e9c68ef75f435a8e0ae06143f96e46
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:a5e9c68ef75f435a8e0ae06143f96e46
record_format	dspace
spelling	oai:doaj.org-article:a5e9c68ef75f435a8e0ae06143f96e462021-12-02T16:06:55ZFlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry10.1038/s41598-017-01390-32045-2322https://doaj.org/article/a5e9c68ef75f435a8e0ae06143f96e462017-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-01390-3https://doaj.org/toc/2045-2322Abstract Currently, in mass spectrometry-based metabolomics, limited reference mass spectra are available for flavonoid identification. In the present study, a database of probable mass fragments for 6,867 known flavonoids (FsDatabase) was manually constructed based on new structure- and fragmentation-related rules using new heuristics to overcome flavonoid complexity. We developed the FlavonoidSearch system for flavonoid annotation, which consists of the FsDatabase and a computational tool (FsTool) to automatically search the FsDatabase using the mass spectra of metabolite peaks as queries. This system showed the highest identification accuracy for the flavonoid aglycone when compared to existing tools and revealed accurate discrimination between the flavonoid aglycone and other compounds. Sixteen new flavonoids were found from parsley, and the diversity of the flavonoid aglycone among different fruits and vegetables was investigated.Nayumi AkimotoTakeshi AraDaisuke NakajimaKunihiro SudaChiaki IkedaShingo TakahashiReiko MunetoManabu YamadaHideyuki SuzukiDaisuke ShibataNozomu SakuraiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-9 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Nayumi Akimoto Takeshi Ara Daisuke Nakajima Kunihiro Suda Chiaki Ikeda Shingo Takahashi Reiko Muneto Manabu Yamada Hideyuki Suzuki Daisuke Shibata Nozomu Sakurai FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry
description	Abstract Currently, in mass spectrometry-based metabolomics, limited reference mass spectra are available for flavonoid identification. In the present study, a database of probable mass fragments for 6,867 known flavonoids (FsDatabase) was manually constructed based on new structure- and fragmentation-related rules using new heuristics to overcome flavonoid complexity. We developed the FlavonoidSearch system for flavonoid annotation, which consists of the FsDatabase and a computational tool (FsTool) to automatically search the FsDatabase using the mass spectra of metabolite peaks as queries. This system showed the highest identification accuracy for the flavonoid aglycone when compared to existing tools and revealed accurate discrimination between the flavonoid aglycone and other compounds. Sixteen new flavonoids were found from parsley, and the diversity of the flavonoid aglycone among different fruits and vegetables was investigated.
format	article
author	Nayumi Akimoto Takeshi Ara Daisuke Nakajima Kunihiro Suda Chiaki Ikeda Shingo Takahashi Reiko Muneto Manabu Yamada Hideyuki Suzuki Daisuke Shibata Nozomu Sakurai
author_facet	Nayumi Akimoto Takeshi Ara Daisuke Nakajima Kunihiro Suda Chiaki Ikeda Shingo Takahashi Reiko Muneto Manabu Yamada Hideyuki Suzuki Daisuke Shibata Nozomu Sakurai
author_sort	Nayumi Akimoto
title	FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry
title_short	FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry
title_full	FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry
title_fullStr	FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry
title_full_unstemmed	FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry
title_sort	flavonoidsearch: a system for comprehensive flavonoid annotation by mass spectrometry
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/a5e9c68ef75f435a8e0ae06143f96e46
work_keys_str_mv	AT nayumiakimoto flavonoidsearchasystemforcomprehensiveflavonoidannotationbymassspectrometry AT takeshiara flavonoidsearchasystemforcomprehensiveflavonoidannotationbymassspectrometry AT daisukenakajima flavonoidsearchasystemforcomprehensiveflavonoidannotationbymassspectrometry AT kunihirosuda flavonoidsearchasystemforcomprehensiveflavonoidannotationbymassspectrometry AT chiakiikeda flavonoidsearchasystemforcomprehensiveflavonoidannotationbymassspectrometry AT shingotakahashi flavonoidsearchasystemforcomprehensiveflavonoidannotationbymassspectrometry AT reikomuneto flavonoidsearchasystemforcomprehensiveflavonoidannotationbymassspectrometry AT manabuyamada flavonoidsearchasystemforcomprehensiveflavonoidannotationbymassspectrometry AT hideyukisuzuki flavonoidsearchasystemforcomprehensiveflavonoidannotationbymassspectrometry AT daisukeshibata flavonoidsearchasystemforcomprehensiveflavonoidannotationbymassspectrometry AT nozomusakurai flavonoidsearchasystemforcomprehensiveflavonoidannotationbymassspectrometry
_version_	1718384797095559168

FlavonoidSearch: A system for comprehensive flavonoid annotation by mass spectrometry

Ejemplares similares