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annotate test-data/A06_spec_trees_merged_pls.msp @ 5:c53ed894d736 draft

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planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 826659b9105b635cf240474428122f5a269f5c88
author tomnl
date Fri, 02 Aug 2019 11:38:06 -0400
parents d040e27b6225
children
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d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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1 RECORD_TITLE: 12_15: FTMS + p NSI d Full ms2 353.04@hcd20.00 [50.00-365.00]
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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2 AC$MASS_SPECTROMETRY: ION_MODE NA
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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3 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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4 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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5 CH$FORMULA: C8H24N3P2S4
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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6 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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7 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.00
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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8 PK$NUM_PEAK: 2
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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9 PK$ANNOTATION: m/z tentative_formula formula_count adduct
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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10 137.0456324 CH15NPS2 137.0456324
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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11 196.0252314 C5H12N2PS2 196.0252314
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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12 PK$PEAK: m/z int. rel.int.
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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13 137.0456324 271.65788269 62.8779325411
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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14 196.0252314 432.040100098 100.0
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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15
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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16 RECORD_TITLE: 12_15: FTMS + p NSI d Full ms2 353.04@hcd40.00 [50.00-365.00]
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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17 AC$MASS_SPECTROMETRY: ION_MODE NA
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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18 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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19 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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20 CH$FORMULA: C8H24N3P2S4
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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21 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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22 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.00
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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23 PK$NUM_PEAK: 12
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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24 PK$ANNOTATION: m/z tentative_formula formula_count adduct
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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25 86.0964254 C5H11N 86.0964254
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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26 110.0712734 C5H7N3 110.0712734
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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27 123.0264544 C7H6S,C3H9NPS 123.0264544
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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28 137.0456324 CH15NPS2 137.0456324
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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29 174.9928464 C3H12P2S2 174.9928464
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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30 177.0084964 C3H14P2S2 177.0084964
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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31 186.0411934 H17N3P2S2 186.0411934
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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32 194.0002214 C5H9N2S3,CH12N3PS3 194.0002214
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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33 194.0065214 C4H9N3P2S 194.0065214
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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34 196.0252314 C5H12N2PS2 196.0252314
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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35 196.0286034 C2H16N2PS3 196.0286034
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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36 233.0394884 C6H18NS4 233.0394884
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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37 PK$PEAK: m/z int. rel.int.
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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38 86.0964254 371.63130188 5.91116935971
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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39 110.0712734 591.911804199 9.41495213921
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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40 123.0264544 532.023727417 8.46237208824
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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41 137.0456324 320.305679321 5.09478374874
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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42 174.9928464 6286.93375651 100.0
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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43 177.0084964 1588.13269043 25.2608465738
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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44 186.0411934 348.731552124 5.54692582474
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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45 194.0002214 386.191268921 6.14276026881
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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46 194.0065214 1241.16925049 19.7420443504
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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47 196.0252314 243.325553894 3.87033748593
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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48 196.0286034 720.052612305 11.4531604784
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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49 233.0394884 530.847488403 8.44366282456
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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50
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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51 RECORD_TITLE: 12_15: FTMS + p NSI d Full ms2 353.04@hcd80.00 [50.00-365.00]
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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52 AC$MASS_SPECTROMETRY: ION_MODE NA
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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53 MS$FOCUSED_ION: PRECURSOR_M/Z 353.040466309
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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54 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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55 CH$FORMULA: C8H24N3P2S4
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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56 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE hcd
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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57 AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80.00
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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58 PK$NUM_PEAK: 13
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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59 PK$ANNOTATION: m/z tentative_formula formula_count adduct
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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60 76.0215474 C2H5NS 76.0215474
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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61 109.0760244 C6H8N2 109.0760244
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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62 110.0712734 C5H7N3 110.0712734
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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63 137.0456324 CH15NPS2 137.0456324
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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64 139.0326024 C2H9N3PS,C6H6N2S 139.0326024
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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65 174.9928464 C3H12P2S2 174.9928464
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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66 176.0006714 C3H13P2S2 176.0006714
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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67 177.0084964 C3H14P2S2 177.0084964
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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68 184.0031394 C3H9N3S3 184.0031394
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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69 186.0411934 H17N3P2S2 186.0411934
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
parents:
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70 194.0002214 C5H9N2S3,CH12N3PS3 194.0002214
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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71 194.0065214 C4H9N3P2S 194.0065214
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
parents:
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72 195.0078904 C5H10N2S3 195.0078904
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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73 PK$PEAK: m/z int. rel.int.
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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74 76.0215474 379.493642171 3.68804424582
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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75 109.0760244 364.92791748 3.54648973433
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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76 110.0712734 843.262105306 8.19509896767
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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77 137.0456324 338.304992676 3.28775937967
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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78 139.0326024 289.75042216 2.81589006619
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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79 174.9928464 10289.8343099 100.0
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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80 176.0006714 234.601882935 2.2799383923
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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81 177.0084964 225.965415955 2.19600636074
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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82 184.0031394 274.209452311 2.66485780094
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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83 186.0411934 274.260437012 2.66535328706
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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84 194.0002214 490.205210368 4.76397574154
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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85 194.0065214 2064.41691081 20.0626836996
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
tomnl
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86 195.0078904 319.455037435 3.10456930417
d040e27b6225 planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 59631850110e60900d03f642c445cc35a36414b5
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87