accucor (version 0.3.1)

carbon_isotope_correction: Natural Abundance carbon isotope correction for one metabolite

Description

Natural Abundance carbon isotope correction for one metabolite

Usage

carbon_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

Carbon 13 purity, default: 0.99

ReportPoolSize

default: TRUE

Examples

if (FALSE) {
carbon_isotope_correction(
  formula = "C6H13O9P",
  datamatrix = DataMatrix,
  label = c(0, 1, 2, 3, 4, 5),
  Resolution = 100000
)
}