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

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

Author information

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.

PMID:
25938372
PMCID:
PMC4449330
DOI:
10.1038/nmeth.3393
[Indexed for MEDLINE]
Free PMC Article

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