How do we nomenclature a metabolite compound, if we had peak name, RT, Peak area counts, peak height, and mass ranges?

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Prithvi Pal Singh

The main thing is what software you are using for your analysis. Typically, software designed for untargeted/non-targeted metabolomics provides data in Excel format, including identified compound names, retention times (RT), peak area counts, peak height, and mass fragments.

If you encounter challenges in your analysis, consider using the following software tools for untargeted metabolomics: MS-DIAL, XCMS, GNPS, METLIN, and MZmine. These tools can help streamline your data processing and enhance your metabolite profiling efforts.

Bin Guo

If the database can match these parameters, they are likely known compounds. High-resolution mass spectrometry or nuclear magnetic resonance data are required for identification if they are not available in the database.