Description Usage Arguments Value Author(s)
This function searches for XCMS objects (peaks, groups) that match with the provided standards (optionally with isotopic profiles).
1 2 3 |
Standards.mz |
A vector (single standards) or matrix (isotopic profiles) with the standards. |
Standards.RT |
A vector with the RT values |
Data |
This can be either a) a matrix with 2 or 3* columns (mz, RT, Intensity*) without missing values, b) an xcmsSet object post grouping (the groups are features, intensity ratio's can be checked) or c) an XCMS@groups matrix object (if only this is supplied there will be no intensity ratio check). Note that an XCMS@peaks object is also supported but the function only returns 1 match per standard (the closest one, or the first of a number of equally close ones) |
Standards.ratios |
Optional matrix. Matrix with the intensity ratio's |
max.ppm |
maximal ppm distance |
max.mz |
maximal mz distance (not necessary if ppm supplied) |
max.RT.narrow |
preferred maximal RT distance |
max.RT.wide |
extended RT search area. A peak is only accepted here when the improvement in ppm difference is at least accept.ppm.diff |
accept.ppm.diff |
The improvement in ppm difference a peak in the wider RT area has to have for it to be accepted |
A list with 3 vector/matrix entries (the same size as the supplied vector/matrix with standards). The first are the matched peaks/groups. The second the ppm differences. The third the RT differences.
Charlie Beirnaert, charlie.beirnaert@uantwerpen.be
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