SE58:/DS01
From Metabolonote
Sample Set Information
| ID | SE58 |
|---|---|
| Title | Exploring matrix effects and quantification performance in metabolomics experiments using artificial biological gradients |
| Description | We introduce a powerful approach that provides semiquantitative calibration curves over a biologically defined concentration range for all detected compounds. By performing metabolomics on a stepwise gradient between two biological specimens, we obtain a data set where each peak would ideally show a linear dependency on the mixture ratio. An example gradient between extracts of tomato leaf and fruit demonstrates good calibration statistics for a large proportion of the peaks but also highlights cases with strong background-dependent signal interference. Analysis of artificial biological gradients is a general and inexpensive tool for calibration that greatly facilitates data interpretation, quality control and method comparisons. |
| Authors | Henning Redestig, Makoto Kobayashi, Kazuki Saito, Miyako Kusano |
| Reference | Henning R et al. (2011) Analytical Chemistry 83: 5645-5651 |
| Comment |
The raw data files are available at DROP Met web site in PRIMe database of RIKEN.
Data Analysis Details Information
| ID | DS01 |
|---|---|
| Title | Leco ChromaTOF, MATLAB, H-MCR, and NIST mass spectral search program |
| Description | Nonprocessed MS data from GC-TOFMS analysis were exported in NetCDF format generated by chromatography processing and mass spectral deconvolution software, Leco ChromaTOF version 3.22 (LECO, St. Joseph, MI, USA) to MATLAB 7.0 (Mathworks, Natick, MA, USA), where all data pretreatment procedures, such as smoothing, alignment, time-window setting and H-MCR were carried out. The resolved mass spectra were matched against reference mass spectra using the NIST mass spectral search program for the NIST/EPA/NIH mass spectral library (version 2.0) and our custom software for peak annotation written in Java. Peaks were identified or annotated based on retention indices (RIs) and the reference mass spectra comparison from the Golm Metabolome Database (GMD,http://csbdb.mpimpgolm.mpg.de/csbdb/gmd/msri/gmd_msri.html) released from CSB.DB and our in-house spectral library. The metabolites were identified and defined as annotated metabolites by comparison with RIs from the library databases (GMD and our own library) and with those of authentic standards and mass spectra from these two libraries. Data were normalized using the CCMN algorithm and metabolite identifiers were organized using MetMask. |
| Comment_of_details |
