ume: Ultrahigh-Resolution Mass Spectrometry Data Evaluation forComplex Organic Matter
Provides tools for assigning molecular formulas from exact masses obtained by ultrahigh-resolution mass spectrometry. The methodology follows the workflow described in Leefmann et al. (2019) <doi:10.1002/rcm.8315>. The package supports the inspection, filtering and visualization of molecular formula data and includes utilities for calculating common molecular parameters (e.g., double bond equivalents, DBE). A graphical user interface is available via the 'shiny'-based 'ume' application.
| Version: | 1.5.2 |
| Depends: | R (≥ 4.2.0) |
| Imports: | data.table,ggplot2,plotly,vegan,viridis |
| Suggests: | rmarkdown,pander,knitr,testthat (≥ 3.0.0),xml2,pdftools |
| Published: | 2025-12-12 |
| DOI: | 10.32614/CRAN.package.ume |
| Author: | Boris Koch [aut, cre], Tim Leefmann [ctb], Fabian Moye [ctb] |
| Maintainer: | Boris Koch <boris.koch at awi.de> |
| License: | MIT + fileLICENSE |
| URL: | https://gitlab.awi.de/bkoch/ume,https://ume.awi.de/,https://www.awi.de/en/ume |
| NeedsCompilation: | no |
| Citation: | ume citation info |
| Materials: | README,NEWS |
| CRAN checks: | ume results |
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