This function generate peak_table, STDs EIC across samples, PCA (optional) and return a list with [1] datamatrix, [2] sample.metadata and [3] variable.metadata.
1 2 | xcms_orbi_GRT(xcms_set_obj, Results.dir.name="Default", bw_param=c(25, 10, 0.7), mzwid_param=0.005, minfrac_param=0.25, profStep_param=0.8)
xcms_orbi_GRT()
|
filled_peak_object |
An xcmsSet object with filled peaks |
STDs_mass |
Vector of STDs exact mass |
STDs_ppm |
Deviation for STDs in ppm (try to increase if your STDs are not found) |
perform_PCA |
Logical to do PCA analysis or not |
Sample.Metadata |
Dataframe with samples metadata |
PCA_group |
vector with samples metadata column to use for groups in ACP |
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