How to get mz with more than one decimal point precision in the peak intensity matrix ?
How to get mz with more than one decimal point precision in the peak intensity matrix ?
It would be nice if you could provide some actual code and example (ideally with the test files from the package's vignette) and the output from sessionInfo()
. Without that I can only guess what you mean and how that could be solved.
Guessing you did already peak detection on your samples, followed by retention time correction and grouping and now you want to extract the matrix with intensity values per aligned peaks across samples (xset3
below is from the xcmsPreprocess vignette):
> head(groupval(xset3, value = "into")) ko15 ko16 ko18 ko19 ko21 ko22 200.1/2927 147887.5 103613.01 65290.38 59814.72 85143.78 162012.4 205/2791 1778568.9 1567038.14 1482796.38 1039129.82 1223132.35 1072037.7 206/2791 237993.6 269713.98 201393.42 150107.31 176989.65 156797.0 207.1/2719 380873.0 460629.74 351750.14 219287.97 286848.56 235022.6 219.1/2524 235544.9 173623.38 82364.59 76204.81 185792.43 174458.8 231/2516 0.0 70796.21 222609.07 286232.15 435094.49 100076.2 wt15 wt16 wt18 wt19 wt21 wt22 200.1/2927 175177.1 82619.48 55998.02 69198.22 153273.5 98144.28 205/2791 1950287.5 1466780.60 1572679.16 1275312.76 1356014.3 1231442.16 206/2791 276541.8 222366.15 211717.71 186850.88 188285.9 172348.76 207.1/2719 417169.6 324892.46 277990.70 220972.35 252874.0 236728.16 219.1/2524 244584.5 161184.05 72029.38 75464.75 238194.4 173829.95 231/2516 0.0 73142.05 165382.60 240261.21 201316.2 179437.72
I guess with more than one decimal point precision you refer here to the rownames
. You can extract the mz values corresponding to each peak group (i.e. row) with the groups
method:
> head(groups(xset3)) mzmed mzmin mzmax rtmed rtmin rtmax npeaks KO WT [1,] 200.1000 200.1000 200.1000 2926.690 2920.826 2934.291 8 3 5 [2,] 205.0000 205.0000 205.0000 2790.679 2789.888 2791.307 12 6 6 [3,] 205.9927 205.9786 206.0023 2790.581 2789.225 2792.438 12 6 6 [4,] 207.0850 207.0440 207.1000 2718.704 2718.126 2721.004 12 6 6 [5,] 219.0848 219.0488 219.1000 2523.849 2520.942 2525.309 9 4 5 [6,] 231.0236 231.0000 231.0812 2516.415 2505.292 2541.045 6 3 3
Here you have all the precision that is available - and the ordering of the rows in this matrix matches the ordering in the matrix returned by groupval
.
I hope this helps. If not, please provide an example/code with more details.
cheers, jo
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