CCS Predictor 2.0: An Open-Source Jupyter Notebook Tool for Filtering Out False Positives in Metabolomics - Rainey, Markace A.; Watson, Chandler A.; Asef, Carter K.; Foster, Makayla R.; Baker, Erin S.; Fernández, Facundo M. (Analytical chemistry (Washington), 2022)
Keywords: Adducts; Algorithms; Analytical chemistry; Annotations; Chemistry; Chromatography, High Pressure Liquid; Filtration; Ionic mobility; Learning algorithms; Machine Learning; Mass spectrometry; Mass Spectrometry - methods; Mass spectroscopy; Metabolites; Metabolomics; Metabolomics - methods; Molecular structure; NMR; NMR spectroscopy; Nuclear magnetic resonance; Predictions; Regression analysis; Regression models; Retention time; Scientific imaging; Support vector machines; Workflow