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Discriminating metabolite identification and exploratory biomarker analysis To identify metabolites contributing to the discrimination between ASD and control groups, feature-level statistical analyses were performed on selected metabolites derived from the untargeted LCMS dataset

Ethical statement The experimental design and reporting followed the ARRIVE guidelines to ensure transparency and reproducibility

By employing genome-scale metabolic reconstruction and biodomain enrichment, the authors identified a core set of 62 genes and specific metabolite-gene pairings, such as MTHFR-homocysteine and PDHA1-acetyl-CoA, that drive pathological metabolic flux