Journal of the American Society for Mass Spectrometry
Supervised Machine Learning and Graph Neural Networks to Predict Collision Cross-Section Values of Aquatic Dissolved Organic Compounds.
Sadollah Ebrahimi, Louis Criqui, Armand Soldera, Céline Guéguen
Published: 202610.1021/jasms.5c00276
Abstract
Accurate prediction of Collision Cross-Section (CCS) values is essential for identifying molecular structures in complex environmental mixtures. This study integrates supervised machine learning and deep learning to predict CCS values for a diverse a…
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