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Validations of unknowns using in silico MS/MS tools
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For validation of unknown metabolites in biological samples, three different in silico MS/MS tools were used, including MetFrag (version 2.4.5-CL), CFM-ID (version 2.4), and MS-FINDER (version 3.24). The format of imported data and parameters were adjusted according to requirements of each tool. The detail parameters were kept the same as in our previous publication62. A detailed tutorial on combining KGMN and in silico MS/MS has been provided in Supplementary Note 3.
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