The FT-MS R Exploratory Data Analysis (FREDA) tool is designed to allow users upload and explore data generated from Fourier transform (FT) mass spectrometry (MS) instruments. Current capabilities include:
- Upload data from .csv file
- Assign samples to named groups
- Calculate values associated with observed compounds (e.g. Kendrick Mass, elemental ratios e.g. O:C)
- Filter the compounds based on mass, number of times observed, presence of molecular formulae, or custom filters
- Remove individual samples
- Create van Krevelen, Kendrick, density, custom scatter, and principal coordinate plots for:
- single samples
- multiple samples
- comparison of two samples
- comparisons of two groups of samples
- Download a preprocessing summary report, .csv data summaries, and plots in .pdf .jpeg and .png formats