check_ded2: Check if "deduct" can be subtracted from given molecular...

In schymane/RChemMass: Various Cheminformatic, Curation and Mass Spectrometry Functions

Description

This function uses the formula functionality in RMassBank to check if a formula can be subtracted from another (i.e. is a subset of another), especially for calculating adduct masses. This serves in the place of check_ded from enviPat, which returns the opposite result.

Usage

check_ded2(formula, deduct)

Arguments

formula	Molecular formula to check.
deduct	Deduct (molecular formula to subtract from formula).

Value

Returns TRUE if the deduct can be subtracted from formula, otherwise FALSE.

Author(s)

Emma Schymanski <[e-mail]>

See Also

check_ded, enviPat, getSuspectFormulaMass, formulastring.to.list.

Examples

check_ded2("C6H6", "H2")
check_ded2("C6H6", "H3O")
check_ded2("C6H6","")

schymane/RChemMass documentation built on Jan. 25, 2021, 5:45 a.m.