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Calculate ppm difference

Source: R/calc_ppm_diff_class.R
calc_ppm_diff.Rd

Calculate ppm difference between two columns in an annotation_table. e.g. for comparing observed m/z to theortical ones.

Usage

calc_ppm_diff(
  obs_mz_column,
  ref_mz_column,
  out_column,
  check_names = "unique",
  ...
)

Arguments

obs_mz_column

(character) Column name in annotation_table containing the observed m/z values.

ref_mz_column

(character) Column name in annotation table containing the .

out_column

(character) Column name in annotation table to store the computed ppm differences.

check_names

(character) Check names. Allowed values are limited to the following:

  • "stop": If the output column already exists an error will be thrown.

  • "unique": If the output column already exists a unique column name will be generated.

  • "replace": If the output column already exists it will be replaced.

The default is "unique".

...

Additional slots and values passed to struct_class.

Value

A calc_ppm_diff object with the following output slots:

updated(annotation_table) The input annotation source with the computed ppm diffences in a new column.

Inheritance

A calc_ppm_diff object inherits the following struct classes:

calc_ppm_diff() ⭢ model() ⭢ struct_class()

Examples

M = calc_ppm_diff(
      obs_mz_column = character(0),
      ref_mz_column = "reference (theoretical) m/z values.",
      out_column = character(0),
      check_names = "unique")