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d , Top-1 accuracy with which the complete chemical structures of held-out metabolites were assigned by the combination of DeepMet with CFM-ID in the Agilent MS/MS library for negative ion mode spectra, as compared to a series of baseline approaches, including ranking structures based on the sampling frequency alone (“DeepMet alone”), based on the dot-product between predicted and experimental spectra (“CFM-ID alone”), or the combination of CFM-ID with two baseline approaches, AddCarbon or searching within the training set
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546 Similarly, the biosynthesis of gregatin A ( 312 ), which contains an alkylated furanone core, was shown to involve the fusion of two polyketide fragments generated by a single PKS and trans -enoylreductase through heterologous expression
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