GlobalStd algorithm with structure/reaction directed analysis

globalstd(
list,
rtcutoff = 10,
ng = NULL,
corcutoff = NULL,
digits = 2,
accuracy = 4,
freqcutoff = NULL,
mdrange = NULL,
sda = FALSE
)

## Arguments

list

a peaks list with mass to charge, retention time and intensity data

rtcutoff

cutoff of the distances in cluster, 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.

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.

mdrange

mass defect range to ignore. Default NULL and c(0.25,0.9) to retain the possible reaction related paired mass

sda

logical, option to perform structure/reaction directed analysis, default FALSE.

## Value

list with GlobalStd algorithm processed data.

getpaired,getstd,getsda,plotstd,plotstdsda,plotstdrt

## Examples

data(spmeinvivo)
re <- globalstd(spmeinvivo)
#> 75 retention time cluster found.
#> 369 paired masses found
#> 5 unique within RT clusters high frequency PMD(s) used for further investigation.
#> The unique within RT clusters high frequency PMD(s) is(are)  28.03 21.98 44.03 17.03 18.01.
#> 719 isotopologue(s) related paired mass found.
#> 492 multi-charger(s) related paired mass found.
#> 8 retention group(s) have single peaks. 14 23 32 33 54 55 56 75
#> 11 group(s) with multiple peaks while no isotope/paired relationship 4 5 7 8 11 41 42 49 68 72 73
#> 9 group(s) with multiple peaks with isotope without paired relationship 2 9 22 26 52 62 64 66 70
#> 4 group(s) with paired relationship without isotope 1 10 15 18
#> 43 group(s) with paired relationship and isotope 3 6 12 13 16 17 19 20 21 24 25 27 28 29 30 31 34 35 36 37 38 39 40 43 44 45 46 47 48 50 51 53 57 58 59 60 61 63 65 67 69 71 74
#> 291 std mass found.