Paper

The Language of Elution: Autoregressive Prediction of the Next Feature in Untargeted LC-HRMS Lipidomics

arXiv:2606.05225v1 Announce Type: cross Abstract: Untargeted liquid chromatography-high-resolution mass spectrometry (LC-HRMS) detects thousands of molecular features per sample, yet only 2-20% receive confident structural annotations. A root cause of this "dark metabolome" is that tandem MS/MS acquisition is reactive: instruments select precursors only after ions appear, blind to what elutes next. We reframe chromatographic elution as an autoregressive sequence prediction task. Because reversed-phase elution order is governed by hydrophobicity, successive features form a physically constrain…

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