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MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysis.

ABSTRACT: Data-independent acquisition (DIA) in liquid chromatography (LC) coupled to tandem mass spectrometry (MS/MS) provides comprehensive untargeted acquisition of molecular data. We provide an open-source software pipeline, which we call MS-DIAL, for DIA-based identification and quantification of small molecules by mass spectral deconvolution. For a reversed-phase LC-MS/MS analysis of nine algal strains, MS-DIAL using an enriched LipidBlast library identified 1,023 lipid compounds, highlighting the chemotaxonomic relationships between the algal strains.

SUBMITTER: Tsugawa H 

PROVIDER: S-EPMC4449330 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature

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MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysis.

Tsugawa Hiroshi H   Cajka Tomas T   Kind Tobias T   Ma Yan Y   Higgins Brendan B   Ikeda Kazutaka K   Kanazawa Mitsuhiro M   VanderGheynst Jean J   Fiehn Oliver O   Arita Masanori M  

Nature methods 20150504 6

Data-independent acquisition (DIA) in liquid chromatography (LC) coupled to tandem mass spectrometry (MS/MS) provides comprehensive untargeted acquisition of molecular data. We provide an open-source software pipeline, which we call MS-DIAL, for DIA-based identification and quantification of small molecules by mass spectral deconvolution. For a reversed-phase LC-MS/MS analysis of nine algal strains, MS-DIAL using an enriched LipidBlast library identified 1,023 lipid compounds, highlighting the c  ...[more]

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