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
)a peaks list with mass to charge, retention time and intensity data
cutoff of the distances in cluster, default 10
cutoff of global PMD's retention time group numbers, If ng = NULL, 20 percent of RT cluster will be used as ng, default NULL.
cutoff of the correlation coefficient, default NULL
mass or mass to charge ratio accuracy for pmd, default 2
measured mass or mass to charge ratio in digits, default 4
pmd frequency cutoff for structures or reactions, default NULL. This cutoff will be found by PMD network analysis when it is NULL.
mass defect range to ignore. Default NULL and c(0.25,0.9) to retain the possible reaction related paired mass
logical, option to perform structure/reaction directed analysis, default FALSE.
list with GlobalStd algorithm processed data.
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.