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. Author manuscript; available in PMC: 2020 Apr 1.
Published in final edited form as: J Am Soc Mass Spectrom. 2019 Feb 12;30(4):659–668. doi: 10.1007/s13361-018-02125-y

Figure 1.

Figure 1.

Spectral Library Generation Workflow. Lipid fragmentation mapping requires raw MS/MS spectra, a library of potential lipid class metadata, and putative identifications (complex method) or standard retention times (reference standard method). Duplicate identifications are clustered and curated to generate consensus MS/MS spectra. Annotation spectra are subsequently generated from transformed MS/MS peaks and combined to reveal the fragment definitions and intensities common to a lipid class. Derived fragmentation rules are then used to generate a new tailored in-silico spectral library.