Mercurial > repos > computational-metabolomics > mspurity_spectralmatching
annotate flagRemove.R @ 8:77706396e7bd draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
author | computational-metabolomics |
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date | Wed, 12 Jun 2024 16:03:14 +0000 |
parents | fecfe8c80e25 |
children | c33b92eeb1fb |
rev | line source |
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0
5ff9d40c7a42
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff
changeset
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1 library(msPurity) |
5ff9d40c7a42
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
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2 library(optparse) |
5ff9d40c7a42
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
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3 print(sessionInfo()) |
5ff9d40c7a42
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff
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4 option_list <- list( |
8
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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5 make_option(c("-o", "--out_dir"), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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6 type = "character", default = getwd(), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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7 help = "Output folder for resulting files [default = %default]" |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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8 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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9 make_option(c("-x", "--xset_path"), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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10 type = "character", default = file.path(getwd(), "xset.rds"), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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11 help = "The path to the xcmsSet object [default = %default]" |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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12 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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13 make_option("--polarity", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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14 default = NA, |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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15 help = "polarity (just used for naming purpose for files being saved) [positive, negative, NA] [default %default]" |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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16 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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17 make_option("--rsd_i_blank", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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18 default = 100, |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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19 help = "RSD threshold for the blank [default = %default]" |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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20 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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21 make_option("--minfrac_blank", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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22 default = 0.5, |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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23 help = "minimum fraction of files for features needed for the blank [default = %default]" |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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24 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
changeset
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25 make_option("--rsd_rt_blank", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
changeset
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26 default = 100, |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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27 help = "RSD threshold for the RT of the blank [default = %default]" |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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28 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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29 make_option("--ithres_blank", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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30 default = 0, |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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31 help = "Intensity threshold for the blank [default = %default]" |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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32 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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33 make_option("--s2b", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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34 default = 10, |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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35 help = "fold change (sample/blank) needed for sample peak to be allowed. e.g. |
0
5ff9d40c7a42
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
diff
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36 if s2b set to 10 and the recorded sample 'intensity' value was 100 and blank was 10. |
5ff9d40c7a42
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
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37 1000/10 = 100, so sample has fold change higher than the threshold and the peak |
5ff9d40c7a42
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
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38 is not considered a blank [default = %default]" |
8
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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39 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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40 make_option("--blank_class", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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41 default = "blank", type = "character", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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42 help = "A string representing the class that will be used for the blank.[default = %default]" |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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43 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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44 make_option("--egauss_thr", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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45 default = NA, |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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46 help = "Threshold for filtering out non gaussian shaped peaks. Note this only works |
0
5ff9d40c7a42
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
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47 if the 'verbose columns' and 'fit gauss' was used with xcms |
5ff9d40c7a42
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
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48 [default = %default]" |
8
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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49 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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50 make_option("--rsd_i_sample", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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51 default = 100, |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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52 help = "RSD threshold for the samples [default = %default]" |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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53 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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54 make_option("--minfrac_sample", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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55 default = 0.8, |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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56 help = "minimum fraction of files for features needed for the samples [default = %default]" |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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57 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
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58 make_option("--rsd_rt_sample", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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59 default = 100, |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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60 help = "RSD threshold for the RT of the samples [default = %default]" |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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61 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
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62 make_option("--ithres_sample", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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63 default = 5000, |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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64 help = "Intensity threshold for the sample [default = %default]" |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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65 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
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66 make_option("--grp_rm_ids", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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67 default = NA, |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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68 help = "vector of grouped_xcms peaks to remove (corresponds to the row from xcms::group output) |
0
5ff9d40c7a42
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
computational-metabolomics
parents:
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69 [default = %default]" |
8
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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70 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
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71 make_option("--remove_spectra", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
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72 action = "store_true", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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73 help = "TRUE if flagged spectra is to be removed [default = %default]" |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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74 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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75 make_option("--minfrac_xcms", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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76 default = 0.5, |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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77 help = "minfrac for xcms grouping [default = %default]" |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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78 ), |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
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79 make_option("--mzwid", |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
diff
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80 default = 0.001, |
77706396e7bd
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
computational-metabolomics
parents:
6
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81 help = "mzwid for xcms grouping [default = %default]" |
77706396e7bd
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82 ), |
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83 make_option("--bw", |
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84 default = 5, |
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85 help = "bw for xcms grouping [default = %default]" |
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86 ), |
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87 make_option("--temp_save", |
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88 action = "store_true", |
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89 help = "Assign True if files for each step saved (for testing purposes) [default = %default]" |
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90 ), |
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91 make_option("--samplelist", type = "character", help = "Sample list to determine the blank class") |
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92 ) |
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93 |
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94 # nolint start |
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95 # make_option("--multilist", action="store_true" |
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96 # help="NOT CURRENTLY IMPLEMENTED: If paired blank removal is to be performed a - multilist - sample list file has to be provided" |
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97 # ), |
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98 # nolint end |
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99 |
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100 # store options |
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101 opt <- parse_args(OptionParser(option_list = option_list)) |
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102 |
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103 opt <- replace(opt, opt == "NA", NA) |
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104 |
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105 if (is.null(opt$temp_save)) { |
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106 temp_save <- FALSE |
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107 } else { |
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108 temp_save <- TRUE |
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109 } |
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110 |
6
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111 if (is.null(opt$remove_spectra)) { |
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112 remove_spectra <- FALSE |
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113 } else { |
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114 remove_spectra <- TRUE |
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115 } |
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116 |
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117 |
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118 print(opt) |
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119 |
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120 getxcmsSetObject <- function(xobject) { |
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121 # XCMS 1.x |
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122 if (class(xobject) == "xcmsSet") { |
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123 return(xobject) |
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124 } |
0
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125 # XCMS 3.x |
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126 if (class(xobject) == "XCMSnExp") { |
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127 # Get the legacy xcmsSet object |
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128 suppressWarnings(xset <- as(xobject, "xcmsSet")) |
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129 xcms::sampclass(xset) <- xset@phenoData$sample_group |
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130 return(xset) |
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131 } |
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132 } |
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133 |
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134 |
6
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135 loadRData <- function(rdata_path, name) { |
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136 # loads an RData file, and returns the named xset object if it is there |
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137 load(rdata_path) |
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138 return(get(ls()[ls() %in% name])) |
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139 } |
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140 |
6
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141 xset <- getxcmsSetObject(loadRData(opt$xset_path, c("xset", "xdata"))) |
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142 |
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143 print(xset) |
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144 if (is.null(opt$samplelist)) { |
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145 blank_class <- opt$blank_class |
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146 } else { |
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147 samplelist <- read.table(opt$samplelist, sep = "\t", header = TRUE) |
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148 samplelist_blank <- unique(samplelist$sample_class[samplelist$blank == "yes"]) |
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149 |
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150 chosen_blank <- samplelist_blank[samplelist_blank %in% xset@phenoData$class] |
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151 if (length(chosen_blank) > 1) { |
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152 print("ERROR: only 1 blank is currently allowed to be used with this tool") |
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153 quit() |
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154 } |
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155 blank_class <- as.character(chosen_blank) |
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156 print(blank_class) |
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157 } |
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158 |
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159 |
6
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160 if (is.null(opt$multilist)) { |
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161 ffrm_out <- flag_remove(xset, |
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162 pol = opt$polarity, |
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163 rsd_i_blank = opt$rsd_i_blank, |
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164 minfrac_blank = opt$minfrac_blank, |
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165 rsd_rt_blank = opt$rsd_rt_blank, |
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166 ithres_blank = opt$ithres_blank, |
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167 s2b = opt$s2b, |
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168 ref.class = blank_class, |
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169 egauss_thr = opt$egauss_thr, |
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170 rsd_i_sample = opt$rsd_i_sample, |
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171 minfrac_sample = opt$minfrac_sample, |
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172 rsd_rt_sample = opt$rsd_rt_sample, |
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173 ithres_sample = opt$ithres_sample, |
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174 minfrac_xcms = opt$minfrac_xcms, |
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175 mzwid = opt$mzwid, |
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176 bw = opt$bw, |
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177 out_dir = opt$out_dir, |
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178 temp_save = temp_save, |
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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 7e1748612a9f9dce11a9e54ff36752b600e7aea3
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179 remove_spectra = remove_spectra, |
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180 grp_rm_ids = unlist(strsplit(as.character(opt$grp_rm_ids), split = ", "))[[1]] |
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181 ) |
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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2579c8746819670348c378f86116f83703c493eb"
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182 print("flag remove finished") |
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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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183 xset <- ffrm_out[[1]] |
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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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184 grp_peaklist <- ffrm_out[[2]] |
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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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185 removed_peaks <- ffrm_out[[3]] |
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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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186 |
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187 save.image(file = file.path(opt$out_dir, "xset_filtered.RData"), version = 2) |
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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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188 |
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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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189 # grpid needed for mspurity ID needed for deconrank... (will clean up at some up) |
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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2579c8746819670348c378f86116f83703c493eb"
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190 peak_pth <- file.path(opt$out_dir, "peaklist_filtered.tsv") |
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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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191 print(peak_pth) |
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192 write.table(data.frame("grpid" = rownames(grp_peaklist), "ID" = rownames(grp_peaklist), grp_peaklist), |
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193 peak_pth, |
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194 row.names = FALSE, sep = "\t" |
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195 ) |
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196 |
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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
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197 removed_peaks <- data.frame(removed_peaks) |
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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2579c8746819670348c378f86116f83703c493eb"
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198 write.table(data.frame("ID" = rownames(removed_peaks), removed_peaks), |
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199 file.path(opt$out_dir, "removed_peaks.tsv"), |
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200 row.names = FALSE, sep = "\t" |
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201 ) |
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202 } else { |
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203 # nolint start |
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204 # TODO |
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205 # xsets <- split(xset, multilist_df$multlist) |
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206 # |
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207 # mult_grps <- unique(multilist_df$multlist) |
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208 # |
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209 # for (mgrp in mult_grps){ |
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210 # xset_i <- xsets[mgrp] |
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211 # xcms::group(xset_i, |
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212 # |
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213 # } |
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214 # nolint end |
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215 } |