Peak modeling for Ion mobility spectrometry measurements

Ion mobility spectrometry (IMS), coupled with multicapillary columns (MCCs), is a technology for analyzing the concentration of volatile organic compounds (VOCs) in the air or in exhaled breath. We introduce a new model-based method for peak description and thus for manifold data reduction. Depending on the number of peaks, we reduce the raw data by five orders of magnitude (about 250 000-fold). Each peak is described with seven parameters, which are estimated by an expectation maximization (EM) algorithm that copes well with overlapping peaks. We transform the parameters into robust and interpretable peak descriptors, which are suitable for downstream analysis steps.