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The raw data generated by Xcalibur softwar … The raw data generated by Xcalibur software were 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.
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 protonated adduct were extracted from the mzXML file using an in-house Java program and used for FlavonoidSearch Tool (FsTool) ver.0.1.10. Tool (FsTool) ver.0.1.10. The mass tolerances of FsTool for precursor ion detected in IT-MS2 scan and fragment ions in IT-MS3 scan were set to 0.2 Da and 0.2 Da, respectively.
The MS3 spectra were searched by FlavonoidSearch tool (FsTool) and the results of the peaks with the Jaccard score > 0.3 were exported to text files in TogoMD format. e exported to text files in TogoMD format.
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