Spreadsheet: 0d4ea4bc-6aa0-46f1-9291-a7680c1e3a1d
Sheet: Sheet1

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 | Supplemental Table  S1. Metabolite Reporting Guidelines (Checklist table)
 | Level | Aspect | Information | Fill in
 | general aspect | Type of metabolome analysis | targeted metabolite analysis | True
 |  |  | non-targeted metabolite class scale profiling | False
 |  |  | non-targeted metabolome scale profiling | False
 |  |  | non-targeted finger printing of mass features | False
 |  | Type of quantification | absolute or quantification | Relative quantification
 |  | Type of reference samples | chemically defined | standard reference compounds aquired in chemical companies
 |  |  | biologically defined | -
 |  | Type of replication | analytical (same analytical sample preparation) | True
 |  |  | technological (same biological preparation) | 4
 |  |  | biological (same experimental condition) | 4
 |  |  | full experiment | 16
 |  | Type of technology | reference publication | Lisec et al (2006)
 |  | Sample preparation |  | chemical derivatized
 |  |  | method of chromatography/separation | Lisec et al (2006)
 |  |  | method of ionization | - 70 MeVolt hard ionization
 |  |  | method of detection | electron impact ionization
 | metabolite/mass feature | Metabolite | metabolite name | see table 2
 |  |  | metabolite sum formula | see table 2
 |  |  | metabolite structure and public source of metabolite identifier | [NAME] were identified in comparison to database entries of authentic standards ([NAME], 2005; [NAME], 2005).
 |  | Identification | identification process | manually supervized with TagFinder software
 |  |  | by authentic mass isotopomer added to one or all biological sample(s) | False
 |  |  | by authentic reference compound within a co-processed reference mixture | False
 |  |  | by authentic reference compound previously mapped to the analytical system | True
 |  |  | reference library | [NAME] were identified in comparison to database entries of authentic standards ([NAME], 2005; [NAME], 2005)
 |  |  | type of mass spectrum
 |  |  | by match of molecular mass (single mass fragment) | A minimum of 3 unique mass fragments was required for the relative quantification of metabolite pool sizes
 |  |  | by match of fragments | YES
 |  |  | by match of fragmentation pattern | YES
 |  |  | by match of mass spectrum to reference library | Mass spectral matching thresholds were: Match > 650 (best match = 1000) and RI-deviation < 1.0%
 |  |  | type of retention index
 |  |  | by match of retention time (index) to reference library | fatty acid methylesters (FAMEs)
 |  | Quantification | type of quantification | relative quantification by internal standard
 |  | Validity testing | Recovery testing (chemical analog) | not performed
 |  |  | Recovery testing (internally added mass isotopomer) | not performed
 |  |  | Recovery testing (mixture of most divergent samples from the experiment) | not performed
 |  |  | Test for linear range | performed
 |  |  | Limit of quantification (LOQ) | not performed
 |  |  | Limit of detection (LOD) | not performed
 |  |  | Mass spectral matching thresholds were: Match > 650 (best match = 1000) and RI-deviation < 1.0%