| DS Description
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The raw data generated by Xcalibur softwar … The raw data generated by Xcalibur software was converted to mzXML format using MSConvert function of ProteoWizard software ver.3.0.6447. Metabolite peaks were detected by PowerGet software which is slightly modified from the original to enable batch processing (PowerGetBatch).
False positive peaks detected from background noise signals and peaks detected the mock samples were removed manually.
The MS2 and MS3 spectra obtained within the full width at half maximum height of the peaks that eluted in a range from 15 to 90 min and annotated as proton adduct were extracted from the mzXML file using an in-house Java program.
The MS2 and MS3 spectra were used for flavonoid annotation using FlavonoidSearch Tool (FsTool) ver.0.1.10. The mass tolerances of FsTool for precursor ion detected in FT-full scan, IT-MS2 scan, and fragment ions in IT-MSn scan were set to 0.01 Da, 0.2 Da, and 0.2 Da, respectively.
The results of the peaks with the Jaccard score > 0.3 in the FlavonoidSearch were exported to text files in TogoMD format. e exported to text files in TogoMD format.
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