Development of next generation untaregeted metabolomics methodologies using LC-MS/MS

• Project/Area Number: 15K01812
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Biomolecular chemistry
• Research Institution: Institute of Physical and Chemical Research
• Principal Investigator: Tsugawa Hiroshi 国立研究開発法人理化学研究所, 環境資源科学研究センター, 研究員 (30647235)
• Research Collaborator: ARITA Masanori 国立研究開発法人理化学研究所, 環境資源科学研究センター, チームリーダー (10356389) ; SAITO Kazuki 国立研究開発法人理化学研究所, 環境資源科学研究センター, グループディレクター (00146705) ; NAKABAYSHI Ryo 国立研究開発法人理化学研究所, 環境資源科学研究センター, 研究員 (30586160) ; ARITA Makoto 国立研究開発法人理化学研究所, 生命医科学研究センター, チームリーダー (80292952) ; IKEDA Kazutaka 国立研究開発法人理化学研究所, 生命医科学研究センター, 副チームリーダー (10466732) ; FIEHN Oliver カリフォルニア大学デイビス校, West Coast Metabolomics Center, 教授 ; LAI Zijuan カリフォルニア大学デイビス校, West Coast Metabolomics Center, 学生 ; KIND Tobias カリフォルニア大学デイビス校, West Coast Metabolomics Center, Assistant Project Scientist ; CAJKA Tomas カリフォルニア大学デイビス校, West Coast Metabolomics Center, Associate Specialist ; WOHLGEMUTH Gert カリフォルニア大学デイビス校, West Coast Metabolomics Center, リードプログラマー ; MEHTA Sajjan カリフォルニア大学デイビス校, West Coast Metabolomics Center, プログラマー ; MUELLER Matthew カリフォルニア大学デイビス校, West Coast Metabolomics Center, プログラマー
• Project Period (FY): 2015-04-01 – 2018-03-31
• Project Status: Completed (Fiscal Year 2017)
• Budget Amount: ¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000); Fiscal Year 2017: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2016: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2015: ¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000)
• Keywords: 質量分析 / インフォマティクス / 化合物同定 / ケムインフォマティクス / バイオインフォマティクス / 質量分析インフォマティクス / メタボロミクス / エピメタボライト / ノンターゲット解析 / メタボローム解析 / リピドミクス / LC-MS/MS

Outline of Final Research Achievements

There are a lot of reports providing that the ‘metabolome’ is definitely relevant to the biological functions and physiological phenotypes in living organisms. The mass spectrometry based untargeted metabolomics is the popular platform to profile the metabolites, which can be contributed to the discovery of novel metabolite-phenotype relationships. However, the methodology smoothly decoding the complicated ‘big data’ of mass spectrometer has not been reported yet, and unfortunately, only several dozen metabolites are grasped in metabolomics due to the lack of mass spectrum annotation technology. New methodologies developed in this study enables us to easily and precisely perform the data processing and to capture >1000 metabolites from the biological samples.

Research Products

• [Int'l Joint Research] カリフォルニア大学デイビス校/Oliver Fiehn研究室(米国)
• [Journal Article] Advances in computational metabolomics and databases deepen the understanding of metabolisms (2018)
  • Author(s): Hiroshi Tsugawa
  • Journal Title: Current Opinion in Biotechnology Volume: 54 Pages: 10-17
  • DOI: 10.1016/j.copbio.2018.01.008
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics (2017)
  • Author(s): Lai Z, Tsugawa H, Wohlgemuth G, Mehta S, Mueller M, Zheng Y, Ogiwara A, Meissen J, Showalter M, Takeuchi K, Kind T, Beal P, Arita M, Fiehn O
  • Journal Title: Nature Methods Volume: 15 Issue: 1 Pages: 53-56
  • DOI: 10.1038/nmeth.4512
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] The importance of bioinformatics for connecting data-driven lipidomics and biological insights. (2017)
  • Author(s): Tsugawa H, Ikeda K, Arita M.
  • Journal Title: Biochim Biophys Acta Volume: 1862 Issue: 8 Pages: 762-765
  • DOI: 10.1016/j.bbalip.2017.05.006
  • Peer Reviewed / Open Access
• [Journal Article] Comprehensive identification of sphingolipid species by in silico retention time and tandem mass spectral library. (2017)
  • Author(s): Tsugawa H, Ikeda K, Tanaka W, Senoo Y, Arita M, Arita M.
  • Journal Title: J Cheminform Volume: 9 Issue: 1 Pages: 19-19
  • DOI: 10.1186/s13321-017-0205-3
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Integrated strategy for unknown EI-MS identification using quality control calibration curve, multivariate analysis, EI-MS spectral database, and retention index prediction. (2017)
  • Author(s): Teruko Matsuo, Hiroshi Tsugawa, Hiromi Miyagawa, Eiichiro Fukusaki
  • Journal Title: Analytical Chemistry Volume: 2017 Issue: 12 Pages: 6766-6773
  • DOI: 10.1021/acs.analchem.7b01010
  • Peer Reviewed
• [Journal Article] Hydrogen Rearrangement Rules: Computational MS/MS Fragmentation and Structure Elucidation Using MS-FINDER Software (2016)
  • Author(s): Tsugawa H, Kind T, Nakabayashi R, Yukihira D, Tanaka W, Cajka T, Saito K, Fiehn O, Arita M
  • Journal Title: Anal Chem Volume: 88 Issue: 16 Pages: 7946-7958
  • DOI: 10.1021/acs.analchem.6b00770
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysis. (2015)
  • Author(s): Hiroshi Tsugawa, Tomas Cajka, Tobias Kind, Yan Ma, Brendan Higgins, Kazutaka Ikeda, Mitsuhiro Kanazawa, Jean VanderGheynst, Oliver Fiehn, Masanori Arita
  • Journal Title: Nature Methods Volume: 12 Issue: 6 Pages: 523-526
  • DOI: 10.1038/nmeth.3393
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Remarks] Computational metabolomics
  • URL: http://prime.psc.riken.jp/Metabolomics_Software/