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submitted on 29.10.2018 and posted on 29.10.2018by Lars Yunker, Darien Yeung, J Scott McIndoe
Mass spectrometric data are copious and generate
a processing burden that is best dealt with programmatically. PythoMS is a
collection of tools based on the Python programming language that assist
researchers in creating figures and video output that is informative, clear and
visually compelling. The PythoMS framework introduces a library of classes and
a variety of scripts that quickly perform time-consuming tasks: making
proprietary output readable; binning intensity vs time data to simulate longer
scan times (and hence reduce noise); calculate theoretical isotope patterns and
overlay them in histogram form on experimental data (an approach that works
even for overlapping signals); render videos that enable zooming into the baseline
of intensity vs. time plots (useful to make sense of data collected over a
large dynamic range) or that depict the evolution of different species in a
time-lapse format; calculate aggregates; and provide a quick first-pass at
identifying fragments in MS/MS spectra. PythoMS is a living project that will
continue to evolve as additional scripts are developed and deployed.