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ume: Ultrahigh-Resolution Mass Spectrometry Data Evaluation for Complex 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.
Package details |
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| Author | Boris Koch [aut, cre] (ORCID: <https://orcid.org/0000-0002-8453-731X>), Tim Leefmann [ctb], Fabian Moye [ctb] |
| Maintainer | Boris Koch <boris.koch@awi.de> |
| License | MIT + file LICENSE |
| Version | 1.5.2 |
| URL | https://gitlab.awi.de/bkoch/ume https://ume.awi.de/ https://www.awi.de/en/ume |
| Package repository | View on CRAN |
| Installation |
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