findMz.formula: Find the exact mass +/- a given margin for a given formula or...

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

Description

Find the exact mass +/- a given margin for a given formula or its ions and adducts.

Usage

findMz.formula(formula, mode = "pH", ppm = 10, deltaMz = 0)

Arguments

formula	The molecular formula in text or list format (see formulastring.to.list
mode	"pH", "pNa", "pM", "pNH4", "mH", "mM", "mFA" for different ions ([M+H]+, [M+Na]+, [M]+, [M+NH4]+, [M-H]-, [M]-, [M+FA]-). "" for the uncharged molecule.
ppm	The ppm margin to add/subtract
deltaMz	The absolute mass to add/subtract. Cumulative with ppm

Value

A list(mzMin=, mzCenter=, mzMax=) with the masses.

Author(s)

Michael A. Stravs, Eawag <[e-mail]>

See Also

findMz

Examples

findMz.formula("C6H6")

sneumann/RMassBank documentation built on Oct. 20, 2020, 3:19 p.m.