getpaired: Filter ions/peaks based on retention time hierarchical...

In yufree/pmd: Paired Mass Distance Analysis for GC/LC-MS Based Non-Targeted Analysis and Reactomics Analysis

Filter ions/peaks based on retention time hierarchical clustering, paired mass distances(PMD) and PMD frequency analysis.

Description

Filter ions/peaks based on retention time hierarchical clustering, paired mass distances(PMD) and PMD frequency analysis.

Usage

getpaired(
  list,
  rtcutoff = 10,
  ng = NULL,
  digits = 2,
  accuracy = 4,
  mdrange = NULL
)

Arguments

list	a list with mzrt profile
rtcutoff	cutoff of the distances in retention time hierarchical clustering analysis, default 10
ng	cutoff of global PMD's retention time group numbers, If ng = NULL, 20 percent of RT cluster will be used as ng, default NULL.
digits	mass or mass to charge ratio accuracy for pmd, default 2
accuracy	measured mass or mass to charge ratio in digits, default 4
mdrange	mass defect range to ignore. Default NULL and c(0.25,0.9) to retain the possible reaction related paired mass

Value

list with tentative isotope, multi-chargers, adducts, and neutral loss peaks' index, retention time clusters.

See Also

getstd,getsda,plotpaired

Examples

data(spmeinvivo)
pmd <- getpaired(spmeinvivo)

yufree/pmd documentation built on April 19, 2024, 9:31 a.m.