accucor (version 0.3.1)

deuterium_isotope_correction: 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
)

Value

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

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

Examples

if (FALSE) {
deuterium_isotope_correction(
  formula = "C6H13O9P",
  datamatrix = DataMatrix,
  label = c(0, 1),
  Resolution = 100000
)
}