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enviGCMS (version 0.5.7)

getformula: Get chemical formula for mass to charge ratio.

Description

Get chemical formula for mass to charge ratio.

Usage

getformula(mz, charge = 1, window = 0.001, elements = list(C = c(1,
  50), H = c(1, 50), N = c(0, 50), O = c(0, 50), P = c(0, 1), S = c(0, 1)))

Arguments

mz

a vector with mass to charge ratio

charge

The charge value of the formula.

window

The window accuracy in the same units as mass

elements

Elements list to take into account.

Value

list with chemical formula