Mathematical Utilities for MALDI-TOF Mass Spectrometry

Supports matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) mass spectrometry workflows from raw Bruker spectra to cohort-level peak matrices. Provides spectrum loading, Savitzky-Golay smoothing, baseline correction (SNIP and TopHat), Gaussian kernel-regression-based peak detection including shoulder peaks, peak-quality assessment, filtering, and cohort feature analysis. Computationally intensive routines are implemented in C++ using 'Rcpp'. The implemented signal-processing methods include those described by Savitzky and Golay (1964) , Ryan et al. (1988) , Stanford, Bagley and Solomon (2016) , and Nadaraya-Watson kernel regression (Nadaraya (1964) ; Watson (1964) < https://www.jstor.org/stable/25049340>).