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comparison test-data/createMSP_output_av_all_and_all_xcms.msp @ 1:92dbd3a31caf draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit e67cf7a95ce430d1d373c03992a615da2f3eeeb1
author tomnl
date Tue, 04 Jun 2019 10:38:28 -0400
parents fc9bb7e49a3a
children a90832e6acb2
comparison
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0:fc9bb7e49a3a 1:92dbd3a31caf
1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA 1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
4 XCMS groupid (grpid): 12 4 XCMS groupid (grpid): 12
5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0 5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1
6 PK$NUM_PEAK: 2 6 PK$NUM_PEAK: 2
7 PK$PEAK: m/z int. rel.int. 7 PK$PEAK: m/z int. rel.int.
8 112.050884246826 502873.46875 100 8 112.050884246826 502873.46875 100
9 126.53768157959 2499.31469726562 0.5 9 126.53768157959 2499.31469726562 0.5
10 10
11 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA
12 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
13 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
14 XCMS groupid (grpid): 12
15 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
16 PK$NUM_PEAK: 2
17 PK$PEAK: m/z int. rel.int.
18 112.050884246826 502873.46875 100
19 126.53768157959 2499.31469726562 0.5
20