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

Hiroshi Tsugawa; Tomas Cajka; Tobias Kind; Yan Ma; Brendan Higgins; Kazutaka Ikeda; Mitsuhiro Kanazawa; Jean VanderGheynst; Oliver Fiehn; Masanori Arita

doi:10.1038/nmeth.3393

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

Nat Methods. 2015 Jun;12(6):523-6. doi: 10.1038/nmeth.3393. Epub 2015 May 4.

Authors

Affiliations

¹ 1] RIKEN Center for Sustainable Resource Science, Yokohama, Kanagawa, Japan. [2] Department of Biotechnology, Graduate School of Engineering, Osaka University, Suita, Osaka, Japan.
² Genome Center, University of California Davis, Davis, California, USA.
³ Department of Biological and Agricultural Engineering, University of California Davis, Davis, California, USA.
⁴ 1] RIKEN Center for Integrative Medical Sciences, Yokohama, Japan. [2] Japan Science and Technology Agency, Kawaguchi, Japan.
⁵ Reifycs Inc., Minato-ku, Tokyo, Japan.
⁶ 1] Genome Center, University of California Davis, Davis, California, USA. [2] Department of Biochemistry, Faculty of Sciences, King Abdulaziz University, Jeddah, Saudi Arabia.
⁷ 1] RIKEN Center for Sustainable Resource Science, Yokohama, Kanagawa, Japan. [2] National Institute of Genetics, Mishima, Japan.

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.

Publication types

Research Support, N.I.H., Extramural
Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

Chlorophyta / genetics
Chlorophyta / metabolism*
Chromatography, Liquid / methods*
Gene Expression Regulation, Plant
Lipid Metabolism / genetics
Lipid Metabolism / physiology
Lipids / chemistry
Metabolome*
Software*
Species Specificity
Tandem Mass Spectrometry / methods*

Substances

Lipids

Abstract

Publication types

MeSH terms

Substances

Grants and funding