ume (version 1.5.2)

filter_mf_data: Filter molecular formula data by mass spectrometric metadata

Description

This function filters molecular formulas by isotope numbers, element ratios, etc.

Usage

filter_mf_data(
  mfd,
  c_iso_check = FALSE,
  n_iso_check = FALSE,
  s_iso_check = FALSE,
  ma_dev = 3,
  dbe_max = 999,
  dbe_o_min = -999,
  dbe_o_max = 999,
  mz_min = 1,
  mz_max = 9999,
  n_min = 0,
  n_max = 999,
  s_min = 0,
  s_max = 999,
  p_min = 0,
  p_max = 999,
  oc_min = 0,
  oc_max = 999,
  hc_min = 0,
  hc_max = 999,
  nc_min = 0,
  nc_max = 99,
  verbose = FALSE,
  ...
)

Value

data.table; subset of original molecular formula table

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.

c_iso_check

(TRUE / FALSE); check if formulas are verified by the presence of the main daughter isotope

n_iso_check

(TRUE / FALSE); check if formulas are verified by the presence of the main daughter isotope

s_iso_check

(TRUE / FALSE); check if formulas are verified by the presence of the main daughter isotope

ma_dev

Deviation range of mass accuracy in +/- ppm (default: 3 ppm)

dbe_max

Maximum number for DBE

dbe_o_min

Minimum number for DBE minus O atoms

dbe_o_max

Maximum number for DBE minus O atoms

mz_min

Minimum of mass to charge value

mz_max

Maximum of mass to charge value

n_min

Minimum number of nitrogen atoms

n_max

Maximum number of nitrogen atoms

s_min

Minimum number of nitrogen atoms

s_max

Maximum number of nitrogen atoms

p_min

Minimum number of nitrogen atoms

p_max

Maximum number of nitrogen atoms

oc_min

Minimum atomic ratio of oxygen / carbon

oc_max

Maximum atomic ratio of oxygen / carbon

hc_min

Minimum atomic ratio of hydrogen / carbon

hc_max

Maximum atomic ratio of hydrogen / carbon

nc_min

Minimum atomic ratio of nitrogen / carbon

nc_max

Maximum atomic ratio of nitrogen / carbon

verbose

logical; if TRUE, show progress messages.

...

Additional arguments passed to methods.

Author

Boris P. Koch

See Also

Other Formula subsetting: filter_int(), filter_mass_accuracy(), remove_blanks(), subset_known_mf(), ume_assign_formulas(), ume_filter_formulas()

Examples

filter_mf_data(mfd = mf_data_demo, dbe_o_max = 10)