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

In accucor: Natural Abundance Correction of Mass Spectrometer Data

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)

accucor documentation built on Sept. 14, 2023, 5:09 p.m.