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How Well Can We Predict Mass Spectra from Structures? Benchmarking Competitive Fragmentation Modeling for Metabolite Identification on Untrained Tandem Mass Spectra

Parker Ladd Bremer, Arpana Vaniya, Tobias Kind, Shunyang Wang, Oliver Fiehn. How Well Can We Predict Mass Spectra from Structures? Benchmarking Competitive Fragmentation Modeling for Metabolite Identification on Untrained Tandem Mass Spectra. Journal of Chemical Information and Computer Sciences, 62(17):4049-4056, 2022. [doi]

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