calibrate-methods | R Documentation |
Calibrate peaks of a xcmsSet via a set of known masses
object |
a |
calibrants |
a vector or a list of vectors with reference m/z-values |
method |
the used calibrating-method, see below |
mzppm |
the relative error used for matching peaks in ppm (parts per million) |
mzabs |
the absolute error used for matching peaks in Da |
neighbours |
the number of neighbours from wich the one with the highest intensity is used (instead of the nearest) |
plotres |
can be set to TRUE if wanted a result-plot showing the found m/z with the distances and the regression |
object |
a |
calibrants |
for each sample different calibrants can be used, if a list of m/z-vectors is given. The length of the list must be the same as the number of samples, alternatively a single vector of masses can be given which is used for all samples. |
method |
"shift" for shifting each m/z, "linear" does a linear regression and adds a linear term to each m/z. "edgeshift" does a linear regression within the range of the mz-calibrants and a shift outside. |
calibrate(object, calibrants,method="linear",
mzabs=0.0001, mzppm=5,
neighbours=3, plotres=FALSE)
xcmsSet-class
,
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