Get chemical formula for mass to charge ratio. — getformula • enviGCMS

Get chemical formula for mass to charge ratio.

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