Fig. 1.

The strategies for metabolite identification based on in-silico approach. (A) From top to bottom workflow represent, in order, the first strategy indicated by the red arrows (generation of in-silico spectral libraries), the second strategy indicated by the orange arrows (substructure annotation for ESI-based spectra), the third strategy indicated by the blue arrows (network-based strategies in metabolite identification for spectrum), (B) The workflow of the fourth strategy indicated by the yellow arrows (metabolite identification for mass spectra with generative methods). (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.)