mspurity_frag4feature: test-data/createMSP_output_av

comparison test-data/createMSP_output_av_all.msp @ 0:ab65999a5430 draft

"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"

author	computational-metabolomics
date	Wed, 27 Nov 2019 14:23:10 -0500
parents
children

comparison

equal deleted inserted replaced

--1:000000000000
+:ab65999a5430
+RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
+AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
+XCMS groupid (grpid): 12
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
+112.050884246826	502873.46875	100
+126.53768157959	2499.31469726562	0.5
+RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
+AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
+XCMS groupid (grpid): 14
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
+112.999992370605	67035.0703125	0.63
+113.03479385376	10613844.25	100
+RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
+AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
+XCMS groupid (grpid): 17
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+116.016609191895	4434.369140625	2.81
+116.070896148682	157547.453125	100
+116.107261657715	6152.61499023438	3.91
+RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
+AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
+XCMS groupid (grpid): 41
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 1
+PK$PEAK: m/z int. rel.int.
+132.102035522461	338114.46875	100
+RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
+AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
+XCMS groupid (grpid): 47
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 4
+PK$PEAK: m/z int. rel.int.
+110.035266876221	290341.673828125	4.45
+112.050743103027	12029.1610107422	0.18
+119.035442352295	200743.407226562	3.08
+137.045837402344	6519742.5	100
+RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
+AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
+XCMS groupid (grpid): 48
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
+110.060352325439	34625.283203125	7.61
+138.054901123047	455046.234375	100
+RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
+AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
+XCMS groupid (grpid): 49
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
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+111.032066345215	3606.22302246094	0.75
+111.038753509521	22056.884765625	4.56
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+120.038921356201	14920.083984375	3.08
+131.267166137695	2650.74243164062	0.55
+137.396865844727	3584.59228515625	0.74
+138.050010681152	483746.53125	100
+RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
+AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
+XCMS groupid (grpid): 51
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 4
+PK$PEAK: m/z int. rel.int.
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+140.06812286377	5286829.375	100
+143.032638549805	2735.88037109375	0.05
+RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
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+XCMS groupid (grpid): 62
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
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+146.117546081543	1193844	100
+RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
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+XCMS groupid (grpid): 63
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
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+160.075386047363	7738.67065429688	0.23
+160.076179504395	3540.6630859375	0.11
+RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
+AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
+XCMS groupid (grpid): 66
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 19
+PK$PEAK: m/z int. rel.int.
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+134.027465820312	5199.03125	0.3
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+160.701766967773	2493.13793945312	0.14
+RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
+AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
+XCMS groupid (grpid): 67
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 25
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
+AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
+XCMS groupid (grpid): 68
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
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+150.027221679688	17690.6416015625	0.25
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+150.058143615723	855957.834960938	12.11
+RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
+AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
+XCMS groupid (grpid): 72
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
+107.085746765137	9505.548828125	0.42
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+RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
+AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
+XCMS groupid (grpid): 75
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 4
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
+AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
+XCMS groupid (grpid): 77
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 16
+PK$PEAK: m/z int. rel.int.
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+159.090621948242	2369.67138671875	0.79
+RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
+AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
+XCMS groupid (grpid): 88
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 4
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
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+XCMS groupid (grpid): 89
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
+AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
+XCMS groupid (grpid): 97
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 10
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
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+XCMS groupid (grpid): 106
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA | adduct:NA
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+XCMS groupid (grpid): 114
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
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+RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
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+XCMS groupid (grpid): 127
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 17
+PK$PEAK: m/z int. rel.int.
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+207.453216552734	2729.31713867188	1.77
+RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA | adduct:NA
+MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
+AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
+XCMS groupid (grpid): 131
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 11
+PK$PEAK: m/z int. rel.int.
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
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+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
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Mercurial > repos > computational-metabolomics > mspurity_frag4feature

comparison test-data/createMSP_output_av_all.msp @ 0:ab65999a5430 draft