GetIsotopeDistribution: GetIsotopeDistribution.

Description Usage Arguments Details Value

Description

GetIsotopeDistribution will generate an isotopic distribution for a given formula.

Usage

1
2
3
GetIsotopeDistribution(fml = NULL, res = NULL, n = 2, ele_vec = c("C",
  "H", "N", "O", "P", "S", "Si"), check.fml = TRUE,
  vdetect.detect = c("centroid", "intensoid")[1])

Arguments

fml

sum formula.

res

MS resolution. Yet experimental, may fail.

n

Number of isotopes to calculate.

ele_vec

Character vector of elements to consider.

check.fml

The fml needs to be in enviPat style, i.e. not CH4 but C1H4. This will be ensured but can be skipped setting check to FALSE to speed up.

vdetect.detect

Will be deprecated soon. Only for testing this enviPat parameter.

Details

not exported

Value

Isotope distribution formatted similar to Rdisop result but more precise using enviPat.


InterpretMSSpectrum documentation built on May 2, 2019, 11:05 a.m.