Builds a library based on a list of molecular formulas. The main stable isotope masses 13C1, 15N1, and 34S1 are automatically added.
create_custom_formula_library(mf)A data.table representing a fully constructed UME molecular formula
library. The returned table contains one row for each input molecular
formula and additional rows for its isotopologues (13C, 15N, 34S)
when applicable. Columns include:
vkey – unique integer identifier for each formula/isotopologue.
mf – reconstructed molecular formula string.
mf_iso – isotopologue formula string.
nm – nominal mass.
mass – exact mass.
Element count columns (e.g., 12C, 13C, 1H, 14N, 15N, 32S, 34S).
The library is sorted by exact mass and includes all input formulas plus any automatically constructed isotopologues.
Character vector of molecular formula(s)
(e.g., c("C10H23NO4", "C10H24N4O2S")).
Boris Koch
Other internal functions:
extract_aquisition_params(),
extract_aquisition_params_from_folder(),
extract_metadata_from_ufz_files(),
read_xml_peaklist()