  Proteomic matrix-assisted laser desorption/ionisation (MALDI) linear
time-of-flight (TOF) mass spectrometry (MS) may be used to produce protein
profiles from biological samples with the aim of discovering biomarkers for
disease. However, the raw protein profiles suffer from several sources of bias
or systematic variation which need to be removed via pre-processing before
meaningful downstream analysis of the data can be undertaken. Baseline
subtraction, an early pre-processing step that removes the non-peptide signal
from the spectra, is complicated by the following: (i) each spectrum has, on
average, wider peaks for peptides with higher mass-to-charge ratios (m/z), and
(ii) the time-consuming and error-prone trial-and-error process for optimising
the baseline subtraction input arguments. With reference to the aforementioned
complications, we present an automated pipeline that includes (i) a novel
`continuous' line segment algorithm that efficiently operates over data with a
transformed m/z-axis to remove the relationship between peptide mass and peak
width, and (ii) an input-free algorithm to estimate peak widths on the
transformed m/z scale. The automated baseline subtraction method was deployed
on six publicly available proteomic MS datasets using six different m/z-axis
transformations. Optimality of the automated baseline subtraction pipeline was
assessed quantitatively using the mean absolute scaled error (MASE) when
compared to a gold-standard baseline subtracted signal. Near-optimal baseline
subtraction was achieved using the automated pipeline. The advantages of the
proposed pipeline include informed and data specific input arguments for
baseline subtraction methods, the avoidance of time-intensive and subjective
piecewise baseline subtraction, and the ability to automate baseline
subtraction completely. Moreover, individual steps can be adopted as
stand-alone routines.
