add.formula: Calculations on molecular formulas

In RMassBank: Workflow to process tandem MS files and build MassBank records

Description

Add, subtract, and multiply molecular formulas.

Usage

add.formula(f1, f2, as.formula = TRUE, as.list = FALSE)
multiply.formula(f1, n, as.formula = TRUE, as.list = FALSE)

Arguments

f1, f2	Molecular formulas (in list form or in text form) to calculate with.
as.formula	Return the result as a text formula (e.g. "C6H12O6"). This is the default
as.list	Return the result in list format (e.g. list(C=6, H=12, O=6)).
n	Multiplier (positive or negative, integer or non-integer.)

Details

Note that the results are not checked for plausibility at any stage, nor reordered.

Value

The resulting formula, as specified above.

Author(s)

Michael Stravs

See Also

formulastring.to.list, is.valid.formula, order.formula

Examples

##

add.formula("C6H12O6", "C3H3")
add.formula("C6H12O6", "C-3H-3")
add.formula("C6H12O6", multiply.formula("C3H3", -1))

RMassBank documentation built on Nov. 8, 2020, 6:06 p.m.