Bramer, L. M., A. M. White, K. G. Stratton, A. M. Thompson, D. Claborne, K. Hofmockel, and L. A. McCue. 2020. ftmsRanalysis: An R package for exploratory data analysis and interactive visualization of FT-MS data. PLOS Computational Biology 16:e1007654.
High-resolution mass spectrometry instruments provide a mechanism for researchers to better understand the fundamental chemical composition of materials such as soil, plants, petroleum, and beverages. The large and complex data generated by analysis of these materials has led to a growing demand for software tools to aid researchers in processing, analyzing, and creating informative visualizations of these data. To move beyond existing software tools designed for specific purposes and visualizations of data from an individual sample, we present a software package, ftmsRanalysis, that provides researchers with a large collection of methods for streamlining the downstream processing high-resolution mass spectrometry data. ftmsRanalysis provides methods to compute useful chemical properties, filter data, define groups of samples, statistically compare sample groups, and make visualizations for many samples simultaneously. In this paper, we give an overview of ftmsRanalysis’ general structure and capabilities. We then apply ftmsRanalysis to a soil microbiology dataset and present some of the results and visualizations generated by using the software package.
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