calc_ma: Calculate mass accuracy

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

Calculate mass accuracy

Description

Calculates relative mass accuracy (ma, in parts per million) as: (measured mass - theoretical mass) / theoretical mass * 1000000 Returned value is rounded to 4 digits.

Usage

calc_ma(m, m_cal, ...)

Arguments

m	Measured mass
m_cal	Calculated (theoretical) mass.
...	Additional arguments passed to methods.

Value

A numeric vector of mass accuracy.

See Also

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

Examples

# Use of single values
calc_ma(m = 264.08641, m_cal = 264.08653)
# Use in a molecular formula table
calc_ma(m = mf_data_demo$m, m_cal = mf_data_demo$m_cal)
mf_data_demo[, .(m, m_cal, accuracy_in_ppm = calc_ma(m, m_cal))]

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