getpmddf: Get pmd details for specific reaction after the removal of...

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

Get pmd details for specific reaction after the removal of isotopouge.

Description

Get pmd details for specific reaction after the removal of isotopouge.

Usage

getpmddf(mz, group = NULL, pmd = NULL, digits = 2, mdrange = c(0.25, 0.9))

Arguments

mz	a vector of mass to charge ratio.
group	mass to charge ratio group from either retention time or mass spectrometry imaging segmentation.
pmd	a specific paired mass distance or a vector of pmds
digits	mass or mass to charge ratio accuracy for pmd, default 2.
mdrange	mass defect range to ignore. Default c(0.25,0.9) to retain the possible reaction related paired mass.

Value

dataframe with paired peaks for specific pmd or pmds. When group is provided, a column named net will be generated to show if certain pmd will be local(within the same group) or global(across the groups)

See Also

getpaired,getstd,getsda,getrda

Examples

data(spmeinvivo)
pmddf <- getpmddf(spmeinvivo$mz,pmd=15.99)

pmd documentation built on April 4, 2025, 2:15 a.m.