ms2Group {adductomicsR} | R Documentation |
hierarchically cluster ms/ms precursor scans within and across samples, according to a m/z and retention time error.
ms2Group(adductSpectra = NULL, nCores = NULL, maxRtDrift = NULL, ms1mzError = 0.1, ms2mzError = 1, dotProdClust = TRUE, minDotProd = 0.8, fclustMethod = "median", disMetric = "euclidean", compSpecGen = TRUE, adjPrecursorMZ = TRUE)
adductSpectra |
AdductSpec object |
nCores |
numeric the number of cores to use for parallel computation. The default is to use 1 core. |
maxRtDrift |
numeric for the maximum rentention time drift to be considered. Default is 20. |
ms1mzError |
numeric maximum MS1 mass:charge error |
ms2mzError |
numeric maximum MS2 mass:charge error |
dotProdClust |
logical remove previous dot prod clustering results |
minDotProd |
numeric. Minimum mean dot product spectral similarity score to keep a spectrum within an MS/MS group (default = 0.8). |
fclustMethod |
method to use for the fclust function |
disMetric |
metric to use for distance in clustering |
compSpecGen |
logical for whether composite spectra generation is necessary |
adjPrecursorMZ |
logical for precursor mass:charge adjustment |
a list identical to adductSpectra containing an additional list element: