Get reaction chain for specific mass to charge ratio

getchain(
  list,
  diff,
  mass,
  digits = 2,
  accuracy = 4,
  rtcutoff = 10,
  corcutoff = 0.6,
  ppm = 25
)

Arguments

list: a list with mzrt profile
diff: paired mass distance(s) of interests
mass: a specific mass for known compound or a vector of masses. You could also input formula for certain compounds
digits: mass or mass to charge ratio accuracy for pmd, default 2
accuracy: measured mass or mass to charge ratio in digits, default 4
rtcutoff: cutoff of the distances in retention time hierarchical clustering analysis, default 10
corcutoff: cutoff of the correlation coefficient, default 0.6
ppm: all the peaks within this mass accuracy as seed mass or formula

a list with mzrt profile and reaction chain dataframe

data(spmeinvivo)
# check metabolites of C18H39NO
pmd <- getchain(spmeinvivo,diff = c(2.02,14.02,15.99),mass = 286.3101)