Zhan-Qiang Liu

TC-TopoRT: Tautomer-consistent and topology-aware retention time prediction for LC-MS metabolite annotation.

Accurate retention time (RT) prediction provides chromatographic evidence complementary to precursor mass and MS/MS spectra in LC-MS metabolomics. Such evidence is particularly valuable for metabolite annotation, where multiple structurally plausible candidates may exhibit similar spectral signatures. Here, we present...