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UME has been under active development since 2019 and provides a comprehensive workflow for ultrahigh-resolution mass spectrometry data analysis of complex organic matter.
The package comprises about 70 documented functions and supports workflows ranging from molecular formula assignment to visualization and reporting. —-
👉 
👉 https://github.com/boriskoch/ume
Active development takes place in AWI GitLab.
👉 https://www.awi.de/en/ume
browseVignettes("ume")
UME molecular formula libraries (lib_02.rds, lib_05.rds) are available at:
Zenodo DOI: https://doi.org/10.5281/zenodo.17606457
Download within the ume package:
lib <- download_library(library = "lib_02.rds")
mfd <- ume_assign_formulas(pl = peaklist_demo, formula_library = lib, pol = "neg", ma_dev = 0.5, verbose = TRUE)
mfd_filt <- ume_filter_formulas(mfd = mfd, normalization = "none", c_iso_check = T, dbe_o_max = 10, p_max = 0, s_max = 1, n_max = 2, verbose = TRUE)
ds <- calc_data_summary(mfd_filt)
Plot mass spectrum
uplot_ms(pl = peaklist_demo, label = "file")
Plot van Krevelen diagram
uplot_vk(mfd_filt)
Plot evaluation of carbon istope abundance:
uplot_isotope_precision(mfd_filt)
install.packages("ume")
lib <- create_ume_formula_library( max_formula = "C1000[13C1]H3000[15N1]N6O1000P3S3[34S1]", min_formula = "C1H1", max_mass = 250, heu_filter = TRUE, verbose = TRUE)
Be aware that this step requires a lot of memory and processing time!
These binaries (installable software) and packages are in development.
They may not be fully stable and should be used with caution. We make no claims about them.