Machine Learning-based Classification for the Prioritization of Potentially Hazardous Chemicals with Structural Alerts in Nontarget Screening.

• Tác giả: Frederic M Been, Anneli Kruve, Marja H Lamoree, Nienke Meekel
• Ngôn ngữ: eng
• Thông tin xuất bản: United States : Environmental science & technology , 2025
• Bộ sưu tập: NCBI
• ID: 722932

Tóm tắt

Nontarget screening (NTS) with liquid chromatography high-resolution mass spectrometry (LC-HRMS) is commonly used to detect unknown organic micropollutants in the environment. One of the main challenges in NTS is the prioritization of relevant LC-HRMS features. A novel prioritization strategy based on structural alerts to select NTS features that correspond to potentially hazardous chemicals is presented here. This strategy leverages raw tandem mass spectra (MS