permutateMass: permutateMass

In mjhelf/MassTools: R package for mass and molecular formula calculations

Description

Use a data.frame with molecular formulas and combine them

Usage

permutateMass(baseMass, modifications, sep = "\\|",
  unmodifiedTag = "")

Arguments

baseMass	numeric mass value to permutate
modifications	data.frame with columns name, formula, min, max.
sep	separator between individual modifications in output; has to be escaped with \ if it is a special character for regex
unmodifiedTag	which tag to use for non-modified items. If NULL, will preceed modification tag with 0 (e.g. 0Me)

Details

More information

modifications data.frame

Columns that need to be in the modifications data.frame:

• min minimum number of times this modification can be applied

• max maximum number of times this modification can be applied

• mass mass of this modification

• tag label for this modification (will automatically be preceded by number of these modifications applied)

columns min and max should be the minimum and maximum times a modification is allowed in the combinations, can be positive, negative, or 0.

Value

a data.fram, the mass in the resulting data.frame is the monoisotopic mass.

See Also

permutatePeptideMass

mjhelf/MassTools documentation built on Nov. 19, 2021, 2:38 a.m.