calc_neutral_mass: Calculate neutral molecular mass

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

Calculate neutral molecular mass

Description

Calculates neutral molecular masses for singly charged ions with full numerical precision. No user options are modified.

The conversion used is:

• negative mode: m = mz + 1.0072763

• positive mode: m = mz - 1.0072763

• neutral: m = mz

Usage

calc_neutral_mass(mz, pol = c("neg", "pos", "neutral"), ...)

Arguments

mz	Numeric vector of m/z values (> 0).
pol	Character: "neg", "pos", or "neutral".
...	Additional arguments passed to methods.

Value

Numeric vector of neutral masses.

See Also

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

Examples

calc_neutral_mass(199.32, pol = "neg")

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