From Centroided to Profile Mode: Machine Learning for Prediction of Peak Width in HRMS Data
Saer Samanipour, Phil M. Choi, Jake O’Brien, Bob W.J. Pirok, Malcolm J. Reid, Kevin V. Thomas
Abstract
values, the centroiding algorithm also generates the measured mass peak widths at half-height, which can be used during the feature detection and identification. The mass peak profile prediction algorithm employs a random-forest model for the prediction of mass peak widths, which is consequently used for mass profile reconstruction. The centroiding results were compared to the outputs of the MZmine-implemented centroiding algorithm. Our algorithm resulted in rates of false detection ≤5% while the MZmine algorithm resulted in 30% rate of false positive and 3% rate of false negative. The error in profile prediction was ≤56% independent of the mass, ionization mode, and intensity, which was 6 times more accurate than the resolution-based estimated values.