getformula {enviGCMS} | R Documentation |
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))
)
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. |
list with chemical formula