getpseudospectrum: Get Pseudo-Spectrum as peaks cluster based on correlation...

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

Get Pseudo-Spectrum as peaks cluster based on correlation analysis.

Description

Get Pseudo-Spectrum as peaks cluster based on correlation analysis.

Usage

getpseudospectrum(
  list,
  corcutoff = NULL,
  rtcutoff = 10,
  accuracy = 4,
  ng = NULL,
  digits = 2
)

Arguments

list	A list containing peak intensities, m/z values, and retention times. Must include elements: mz, rt, data.
corcutoff	Cutoff value for correlation coefficient (default: 0.9).
rtcutoff	Cutoff value for retention time clustering (default: 10).
accuracy	Number of decimal places for m/z rounding (default: 4).
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

Value

A list with pseudo-spectrum clustering results.

Examples

data(spmeinvivo)
pseudo <- getpseudospectrum(spmeinvivo)

yufree/pmd documentation built on June 14, 2025, 5:48 p.m.