pmd (version 0.2.7)

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

Description

Perform structure/reaction directed analysis for peaks list.

Usage

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

Value

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

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.

See Also

getpaired,getstd,plotpaired

Examples

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