SE127:/DS1
From Metabolonote
Sample Set Information
ID | TSE6 |
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Title | MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysis |
Description | 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. |
Authors | Hiroshi Tsugawa, Tomas Cajka, Tobias Kind, Yan Ma, Brendan Higgins, Kazutaka Ikeda, Mitsuhiro Kanazawa, Jean VanderGheynst, Oliver Fiehn & Masanori Arita |
Reference | Tsugawa et al. (2015) Nature Methods 12(6):523–526 |
Comment |
The raw data files are available at DROP Met web site in PRIMe database of RIKEN.
Data Analysis Details Information
ID | DS1 |
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Title | MS-DIAL software and data processing parameters |
Description | MS-DIAL is available in Windows OS (.NET Framework 4.0 or later; RAM: 4.0 GB or more). Its source code was written in the C# language with the windows presentation foundation (WPF) to develop the graphical user interface. The main source code such as peak detection, peak spotting, and MS2Dec algorithm is downloadable at http://prime.psc.riken.jp/. The data processing parameter of MS-DIAL utilized in this study are described in Supplementary Table 4. |
Comment_of_details |
The raw data files are available at DROP Met web site in PRIMe database of RIKEN.