Prediction of Retention Time and Collision Cross Section (CCS _H+ , CCS _H– , and CCS _Na+ ) of Emerging Contaminants Using Multiple Adaptive Regression Splines

Abstract

= 0.954) with deviation below ±5.25% for 95% of the cases. The developed models have been incorporated in an open-access and user-friendly online platform which represents a great advantage for third-party research laboratories for predicting both RT and CCS data.