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Multiple metabolite values are separated by an asterisk '*'.
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One complication that arises is that the proximity of chemical shift values for multiple metabolite signals often result in the software providing multiple library hits for the same metabolite peak; the correct metabolite identification therefore relied on the newly established metabolite identification as annotated for a typical H NMR spectrum (vide infra).
Statistical analysis was implemented on log2 transformed metabolite values in R. The significance levels (i.e. p-values) were adjusted for multiple hypothesis testing according to Benjamini and Hochberg at a false discovery rate (FDR) of 5%.
Both PCA and OPLS-DA were run using SIMCA 14 with the default metabolite-wise metabolite missingness threshold (percentage of missing metabolite values across the samples) of 50%.
Metabolite values were log transformed, and subsequent analysis was performed on these values.
Theoretically, most metabolites from mass spectrometry can match multiple metabolite compounds.
For multiple metabolite identifications for a single metabolic feature, each unique metabolite is separated by AND/OR.
We substituted phthalate metabolite values below LOD by LOD/2.
Metabolite values used for analysis were age-corrected z-scores.
Metabolite values are stated as median and range.
In previous studies a certain combination of a large number of metabolite levels rather that individual metabolite levels were found to correlate well with plant biomass [ 25] and multiple metabolite - metabolite correlations were observed [ 21, 23].
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