Punc’data: A Versatile Tool for Molecular Formula Assignment, Interactive Visualization, and Comparison of Data from High-Resolution Mass Spectrometry of Complex Mixtures

The increasing use of ultrahigh-resolution mass spectrometry
to
investigate complex organic mixtures by nontargeted analysis using
mainly direct infusion requires developing specialized software tools
and algorithms to aid in and accelerate calibration, data processing,
and analysis. To address this need, Punc’data, a JavaScript
tool usable on a webpage for mass spectrometry (MS) data attribution,
visualization, and comparison, was developed. Molecular formula attribution
is performed using a network approach, where mass differences can
be defined by the user or de novo determined by the
software. Following the attribution process, the results obtained
are visualized using charts commonly employed to study complex organic
mixtures such as class histograms, van Krevelen diagrams, and Kendrick
maps. Alternatively, data processed by other software programs can
be imported for graphical representation. Emphasis has been placed
on an interactive chart system designed to identify trends of chemical
significance within, unique or common to different data sets. The
comparison of different data sets is facilitated through principal
component analysis.