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The detected peaks in the samples with hig … The detected peaks in the samples with high- and low-resolution analyses and in the mock samples were aligned using PowerGetBatch software for each positive and negative mode. The reproducibly detected peaks in the samples and absent in the mock samples were selected as valid peaks. The selection was performed manually using Microsoft Excel with consideration of the analytical replications of the sample. The most intense and major patterns of the MS2 and MS3 spectra were selected among the alignment results for each peak. Searching candidate compounds in compound databases and prediction of flavonoid aglycones using FlavonoidSearch system for valid peaks were performed as described in the annotation details AM1.
The samples used for the alignment are shown in the Plant Metabolome Repository website (http://metabolites.in/plants/dl/19812).
The alignment parameter is available at the Plant Metabolome Repository website (http://metabolites.in/plants/data/PGB_params.zip). etabolites.in/plants/data/PGB_params.zip).
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