Open jorainer opened 3 years ago
the m/z differences and expected signal proportion should be provided as a list
or data.frame
(columns mz
and intensity
). ideally there should be a function isotopes
or similar that returns that data.frame
and has a parameter to allow defining whether single or double charged ions are expected and other settings (number of isotopes?).
TODOs:
Rdisop
package how isotopes are defined there..isotope_peaks <- function(x, isotopeDefinition = isotopeDefinition()) {
}
#' @return `data.frame` with columns `mz` and `intensity`
isotopeDefinition <- function(charge = c(1L, 2L)) {
data.frame(mz = c(1.0033, 0.99...), intensity = ....)
}
Define a function that helps identifying/subsetting a
Spectra
to extract the isotopes.Have: one spectrum (i.e. a peak matrix with m/z and intensity values). Want: indices of rows in the matrix that match isotopes (e.g.
list(c(4, 5, 6), c(9, 10), c(23, 24, 25))
orc(NA, 1, 1, 1, NA, NA, 2, NA, 2, NA, NA, NA, 3, 3, 3, NA, NA)
, which would define the grouping of peaks into isotope groups).Things to consider:
Approach: