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👉 The complete UME manual (Vignette)
The official UME molecular formula libraries (lib_02.rds,
lib_05.rds)
are available at:
👉 https://doi.org/10.5281/zenodo.17606457
You can download them within ume:
lib <- download_library(library = "lib_02.rds")
data(peaklist_demo)
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)
***
In case you already loaded a previous version of ume:
detach("package:ume", unload = TRUE)
install.packages("remotes") remotes::install_git(url = "https://gitlab.awi.de/bkoch/ume.git")
Be aware that this step requires a lot of memory and processing time!
lib <- create_ume_formula_library(max_formula = "C1000[13C1]H3000[15N1]N6O1000P3S3[34S1]", min_formula = "C1H1", max_mass = 250, heu_filter = TRUE, verbose = T)
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.
Health stats visible at Monitor.