getformula: Get chemical formula for mass to charge ratio.

In enviGCMS: GC/LC-MS Data Analysis for Environmental Science

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))
)

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.

Value

list with chemical formula

enviGCMS documentation built on Feb. 16, 2023, 8:08 p.m.