getsda: Perform structure/reaction directed analysis for peaks list.

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

Description

Perform structure/reaction directed analysis for peaks list.

Usage

getsda(
  list,
  rtcutoff = 10,
  corcutoff = NULL,
  digits = 2,
  accuracy = 4,
  freqcutoff = NULL
)

Arguments

list	a list with mzrt profile
rtcutoff	cutoff of the distances in retention time hierarchical clustering analysis, default 10
corcutoff	cutoff of the correlation coefficient, 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
freqcutoff	pmd frequency cutoff for structures or reactions, default NULL. This cutoff will be found by PMD network analysis when it is NULL.

Value

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

See Also

getpaired,getstd,plotpaired

Examples

data(spmeinvivo)
pmd <- getpaired(spmeinvivo)
std <- getstd(pmd)
sda <- getsda(std)

pmd documentation built on Jan. 22, 2021, 1:06 a.m.