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DS Description Mass values were calibrated using the sign Mass values were calibrated using the signals of sodium formate detected at 39-40 min using Compass DataAnalysis software (ver. 4.2, Bruker Daltonik, GmbH). The calibrated mass chromatogram was converted to an mzXML-formatted file using the MSConvert function of the ProteoWizard software (ver. 3.0,, Kessner et al., Bioinformatics 24: 2534-2536, 2008). The compound peaks were detected and characterized using the mzXML files and PowerGetBatch software (ver. 0.5.4,, Sakurai and Shibata, Carotenoid Science 22: 16-22, 2017). Three different sets (Setting 1-3) of peak detection parameters were applied for each sample and a single set of parameters was used for the mock sample. The parameters were available at the Things Metabolome Repository website ( The peaks detected with all three parameters for a sample and not detected in two mock samples obtained in the same measurement batch were selected as valid peaks. The peaks with a retention time less than 3 min or greater than 32 min were omitted. The most intense and major pattern of the MS/MS spectrum was selected among the alignment results for each peak. Compound database search and prediction of flavonoid aglycones were performed as described in AM1 ( The results were available at the Things Metabolome Repository website ( ry website (
DS ID DS1  +
DS Title Peak detection, alignment and characterization using PowerGetBatch  +
Modification dateThis property is a special property in this wiki. 4 February 2023 12:00:05  +
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