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.