enviGCMS (version 0.7.1)

getformula: Get chemical formula for mass to charge ratio.

Description

Get chemical formula for mass to charge ratio.

Usage

getformula(
  mz,
  charge = 0,
  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))
)

Value

list with chemical formula

Arguments

mz

a vector with mass to charge ratio

charge

The charge value of the formula, default 0 for autodetect

window

The window accuracy in the same units as mass

elements

Elements list to take into account.