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

View source: R/accucor_lib.R

nitrogen_isotope_correctionR Documentation

Natural Abundance deuterium isotope correction for one metabolite

Description

Natural Abundance deuterium isotope correction for one metabolite

Usage

nitrogen_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

Nitrogen purity, default: 0.99

ReportPoolSize

default: TRUE

Value

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

Examples

## Not run: 
nitrogen_isotope_correction(
  formula = "C23H38N7O17P3S",
  datamatrix = DataMatrix,
  label = c(0, 1, 2, 3, 4, 5, 6, 7),
  Resolution = 140000
)

## End(Not run)

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