I don't have time to dig into this but I will have to. Do you remember all the IUPAC stuff they lied to us about in undergrad? Like this molecule has this name because it's all been standardized? All lies. Metabolomics people spend as much time making up new names for old molecules as proteomics people do making up spectral library formats.
Trying to link those data back to a molecule should be easy, right? I've been assured by many people that no. Absolutely and completely not easy. Go check out the Fiehn lab Abacus stuff. You can do it one at a time but it is very hard to do a bunch of them. Maybe this will help??
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