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,
  corcutoff = NULL
)

Arguments

list	a peaks list with mass to charge, retention time and intensity data
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
corcutoff	cutoff of the correlation coefficient, 0.6 is suggested, default NULL

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 June 14, 2025, 5:48 p.m.