R: Natural Abundance deuterium isotope correction for one...

deuterium_isotope_correction

R Documentation

Natural Abundance deuterium isotope correction for one metabolite

Description

Natural Abundance deuterium isotope correction for one metabolite

Usage

deuterium_isotope_correction(
  formula,
  datamatrix,
  label,
  Resolution,
  ResDefAt = 200,
  purity = 0.99,
  ReportPoolSize = TRUE
)

Arguments

`formula`	String representing molecular formula
`datamatrix`	Matrix of abundances for each sample for each isotope
`label`	vector of integer labels
`Resolution`	For Exactive, the Resolution is 100000, defined at Mw 200
`ResDefAt`	Resolution defined at (in Mw), e.g. 200 Mw
`purity`	Deuterium purity, default: 0.99
`ReportPoolSize`	default: TRUE

Value

Named list of matrices: 'Corrected', 'Normalized', 'PoolBeforeDF', and 'PoolAfterDF'.

Examples

## Not run: 
deuterium_isotope_correction(formula = "C6H13O9P",
                             datamatrix = DataMatrix,
                             label = c(0, 1),
                             Resolution = 100000)

## End(Not run)