getPeakScore {SIMAT} | R Documentation |
This function calculates and output the similarity scores based on spectral matching and RI similarity for multiple peaks.
getPeakScore(runPeaks = list(), deltaRI = 20, weight = 2/3, plot = FALSE)
runPeaks |
a list of peaks of runs, e.g. generated by calling |
deltaRI |
a numeric value for the penalty on the retention index similarity score |
weight |
a numeric value in [0,1] to calculated a combined weighted similarity scores based on Apex and area under EIC curve. |
plot |
a logical value to generate the histogram of the scores, default is |
By calling getScore(), this function calculates the similarity score for multiple peaks in multiple runs. This is performed by using spectral and retention index information together.
a matrix of scores with rows as compounds and columns as runs
Mo R. Nezami Ranjbar
http://omics.georgetown.edu/SIMAT.html
# load an RData file including a single run data acquired by readCDF data("Run") # load targets information data(Targets) # get all the corresponding peaks of the target list runPeaks <- getPeak(Run = Run, Targets = Targets) # get the scores for all analytes in all runs Scores <- getPeakScore(runPeaks = runPeaks)