Hi Ralf Thanks for your prompt reply. I have gone through the publication "In silico fragmentation for computer assisted identification of metabolite mass spectra" referred by you and believe they are employing band disconnection approach. Can this approach be used for all classes of metabolites for generating the in-silico fragments for MS/MS fragment match?
Can you please refer me any further papers where I can find detail information about in-silico fragmentation of metabolites, like flow steps are described, though approach might differ?
Hi, I have been using your METLIN database for performing metabolite identification. Its been very useful for us. I am in the process of writing an algorithm for an in-house tool. I am wondering how the theoretical fragments are generated? Are there any set of rules I can refer, similar to Domon-Costello nomenclature for glycans and Murphys table for Glycerophospho lipids etc?
