SE133:/DS3
From Metabolonote
Sample Set Information
| ID | TSE7 |
|---|---|
| Title | Regular expressions of MS/MS spectra for partial annotation of metabolite features |
| Description | Partial annotation and characterization of metabolite structures on the basis of data from tandem mass spectrometry (MS/MS) spectra are technical bottlenecks in metabolomics. Novel approaches should be explored for evaluation of spectral similarities among structurally related compounds as well as for description of fragmentation motifs commonly observed in MS/MS spectra. |
| Authors | Fumio Matsuda |
| Reference | Matsuda (2016) Metabolomics, July, 12:113 |
| Comment | MS/MS strings of MassBank dataset and MS/MS strings of Arabidopsis (ATH) and rice (OSA) MS/MS spectra data are stored in DROP Met as "Test dataset for the regular expression of MS/MS spectra data" |
The raw data files are available at DROP Met web site in PRIMe database of RIKEN.
Data Analysis Details Information
| ID | DS3 |
|---|---|
| Title | Data processing (rice) |
| Description | Metabolome analysis and data processing were performed as described previously (Matsuda et al., 2009, 2010). Briefly, the metabolome data were obtained in the positive ion mode (m/z 100–2000; dwell time 0.45 sec; inter-scan delay 0.05 sec), from which a data matrix was generated using MetAlign (De Vos et al., 2007; Lommen, 2009). The metabolite signals commonly detected from both the 2005 and 2007 harvest datasets were used for subsequent analysis, and a data matrix containing mean values for 362 metabolite intensities from 510 runs (85 experimental lines · two yearly harvests · three analytical replicates) was produced. |
| Comment_of_details |
