A Bayesian based functional mixed-effects model for analysis of LC-MS data.

A Bayesian multilevel functional mixed-effects model with group specific random-effects is presented for analysis of liquid chromatography-mass spectrometry (LC-MS) data. The proposed framework allows alignment of LC-MS spectra with respect to both retention time (RT) and mass-to-charge ratio (m/z). Affine transformations are incorporated within the model to account for any variability along the RT and m/z dimensions. Simultaneous posterior inference of all unknown parameters is accomplished via Markov chain Monte Carlo method using the Gibbs sampling algorithm. The proposed approach is computationally tractable and allows incorporating prior knowledge in the inference process. We demonstrate the applicability of our approach for alignment of LC-MS spectra based on total ion count profiles derived from two LC-MS datasets.