calc_exact_mass: Calculate Exact Monoisotopic Mass of a Molecule

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

Calculate Exact Monoisotopic Mass of a Molecule

Description

This function calculates the exact monoisotopic mass for each molecule in a given data table based on the specified isotope composition. Exact masses of elements and isotopes used in the calculation are retrieved from the ume::masses data, based on data from NIST (https://www.nist.gov/pml/atomic-weights-and-isotopic-compositions-relative-atomic-masses).

Usage

calc_exact_mass(mfd, ...)

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.
...	Additional arguments passed to methods.

Value

A numeric vector of the calculated exact monoisotopic mass.

Author(s)

Boris P. Koch

See Also

Other calculations: calc_data_summary(), calc_dbe(), calc_eval_params(), calc_ideg(), calc_ma(), calc_neutral_mass(), calc_nm(), calc_norm_int(), calc_number_assignment(), calc_number_occurrence(), calc_recalibrate_ms()

Examples

# Example with demo data
calc_exact_mass(mfd = mf_data_demo)
# Custom example
calc_exact_mass(data.table::data.table(c = 3, h = 8, o = 1))

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