calc_neutral_loss: Calculate neutral losses from precursor ion mass and fragment...

In metamorphr: Tidy and Streamlined Metabolomics Data Workflows

Calculate neutral losses from precursor ion mass and fragment ion masses

Description

calc_neutral_loss() is fully replaced by msn_calc_nl.

Calculate neutral loss spectra for all ions with available MSn spectra in data. To calculate neutral losses, MSn spectra are required. See read_mgf. This step is required for subsequent filtering based on neutral losses (filter_neutral_loss). Resulting neutral loss spectra are stored in tibbles in a new list column named Neutral_Loss.

Usage

calc_neutral_loss(data, m_z_col)

Arguments

data	A tidy tibble created by read_featuretable.
m_z_col	Which column holds the precursor m/z? Uses args_data_masking.

Value

A tibble with added neutral loss spectra. A new list column is created named Neutral_Loss.

Examples

toy_mgf %>%
  calc_neutral_loss(m_z_col = PEPMASS)

metamorphr documentation built on June 10, 2026, 5:07 p.m.