ArticleAnalytical chemistry2025
Investigating a Systematic and Widespread Misidentification in the Metabolic Profiling Literature: Phenylacetylglutamine and Phenylacetylglycine Signal Misassignment in Proton NMR Spectra of Human and Rodent Urine.
Article in Analytical chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Accurate assignment of endogenous and exogenous constituents within complex biological matrices remains a central challenge in metabolomics. Phenylacetylglutamine (PAGln) and phenylacetylglycine (PAGly) are terminal metabolites of the host-microbial co metabolism of phenylalanine, predominantly observed in humans and rodents, respectively. Motivated by a pervasive misidentification within the literature, we demonstrate that PAGln in human urine has been erroneously identified as PAGly in 82 of 166 NMR-based studies, yielding an estimated misannotation rate of 49%. Herein, we provide definitive assignments for both PAGly and PAGln, and present a comprehensive statistical evaluation of the NMR resonances attributed to both species, alongside their quantitative determination via targeted line-fitting approaches in extensive human and rodent urine samples obtained from the INTERSALT cohort (
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