mquant_bin: MALDIquant binning

In chasemc/IDBacApp: MALDI-TOF MS Protien and Small Molecule Analysis

MALDIquant binning

Description

MALDIquant binning

Usage

mquant_bin(massStart, massEnd, massList, intensityList, method, tolerance)

Arguments

massStart	beginning of mass range (as of now, must be smaller than smallest mass)
massEnd	end of mass range (as of now, must be smaller than smallest mass)
massList	list of mass vectors (eg list(1:10, 1:10))
intensityList	list of intesity vectors (eg list(1:10, 1:10))
method	bin creation rule. "strict" creates bins never containing two or more peaks of the sampe sample. "relaxed" allows multiple peaks of the same sample in one bin.
tolerance	double, maximal relative deviation of a peak position (mass) to be considered as identical. Must be multiplied by 10^-6 for ppm, e.g. use tolerance=5e-6 for 5 ppm.

Value

matrix where rows are samples and columns are variables (m/z preojections)

Examples

## Not run: 
masses <- list(Sample_A = c(5000,6000,7000), 
Sample_B = c(5000,6010,7005), Sample_C = c(5000,6010,7005))  
intensities <- list(Sample_A = rep(1, 3), 
Sample_B = rep(1, 3),
 Sample_C = rep(1, 3))
zx <- binnR(massStart = 3000,
            massEnd = 15000,
            ppm = 500,
            massList = masses,
            intensityList = intensities)
            
## End(Not run)

chasemc/IDBacApp documentation built on Oct. 22, 2022, 2:52 a.m.