eval_isotopes: Evaluate isotope information

In ume: Ultrahigh-Resolution Mass Spectrometry Data Evaluation for Complex Organic Matter

Evaluate isotope information

Description

Add isotope information to the parent mass and optionally remove isotopoloques from mfd table. Required for further data evaluation that considers isotope information.

Usage

eval_isotopes(mfd, remove_isotopes = TRUE, verbose = FALSE, ...)

Arguments

mfd	data.table with molecular formula data as derived from ume::assign_formulas. Column names of elements/isotopes must match names in the isotope column of ume::masses; values are integers representing counts per formula.
remove_isotopes	If set to TRUE (default), all entries for isotopologues are removed from mfd. The main isotope information for each parent ion is still maintained in the "intxy"-columns.
verbose	logical; if TRUE, show progress messages.
...	Additional arguments passed to methods.

Value

A data.table with additional columns such as "int_13c" containing stable isotope abundance information.

Author(s)

Boris P. Koch

See Also

Other Formula assignment: add_known_mf(), calc_eval_params(), check_formula_library(), ume_assign_formulas()

Examples

eval_isotopes(mfd = mf_data_demo)

ume documentation built on Dec. 13, 2025, 1:06 a.m.