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

  • Author(s): Tsugawa, Hiroshi
  • Cajka, Tomas
  • Kind, Tobias
  • Ma, Yan
  • Higgins, Brendan
  • Ikeda, Kazutaka
  • Kanazawa, Mitsuhiro
  • VanderGheynst, Jean
  • Fiehn, Oliver
  • Arita, Masanori
  • et al.

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.

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