Xian Liu

Machine Learning-Assisted Key Toxicant Identification from Mass Spectra: A Case Study of AhR Agonists in Polypropylene Face Masks

Abstract Identifying key toxicants that drive biological effects in complex samples remains a major challenge for environmental analytical chemistry. Here, we developed an AhR-oriented machine-learning model, EIMSFrag-AhR, to predict AhR agonistic activity directly from GC-EI-MS...