The MassBank revision 173, ReSpect updated in 2012/9/25, and LipidBlast version 3 were downloaded. The spectrum data were converted to the NIST MSP format. For the hydrophilic metabolite identification, the NIST 12 MS/MS library was also utilized in addition to MassBank and ReSpect libraries. For the algal lipid identification, fatty acid 16:2, 16:3, 16:4, and 16:5 spectrum information were added to LipidBlast library. The position of double bonds was determined according to previous reports16 . Moreover, the adduct ions and the MS/MS spectral information of formic acid were added to PC, lysoPC, MGDG, and DGDG for the lipid identification in negative ion mode analysis. In order to determine the ion abundances for each lipid class the heuristic model was constructed from the data sets of DDA MS/MS as described above. The MSP format libraries (MassBank, ReSpect, and LipidBlast), and the LipidBlast excel macro file are downloadable under http://prime.psc.riken.jp/ .
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Integrative Metabolite and Lipid Identification
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Corresponding Organization : National Institute of Genetics
Other organizations : RIKEN Center for Sustainable Resource Science, University of California, Davis, RIKEN Center for Integrative Medical Sciences
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Variable analysis
independent variables
- MassBank revision 173
- ReSpect updated in 2012/9/25
- LipidBlast version 3
- Addition of fatty acid 16:2, 16:3, 16:4, and 16:5 spectrum information to LipidBlast library
- Addition of adduct ions and MS/MS spectral information of formic acid to PC, lysoPC, MGDG, and DGDG libraries
- Hydrophilic metabolite identification
- Algal lipid identification
- Determination of ion abundances for each lipid class
- Position of double bonds determined according to previous reports
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