Table 1.

Number of IDs annotated by Feature-Based Molecular Networking (FBMN) of NI and PI datasets, including the developed “Nutri-Metabolomics” mass spectral libraries, in comparison with the annotation performed with (i) MZmine Library Search using GNPS compatible mass spectral libraries (ALL_GNPS, https://gnps-external.ucsd.edu/gnpslibrary) (accessed on 5 September 2022) and with (ii) the statistical-based approach followed by manual annotation, reported in Section S5 of the Supplementary materials.

Number of IDs	NI	PI
MZmine 1	26	49
Statistical-based approach & manual annotation	12	6
FBMN	24	43

¹ Library search performed at full scan MS level using m/z and isotope pattern matching.