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comparison test-data/createMSP_output_av_all_and_all_xcms.msp @ 14:1389e565f95e draft default tip

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc
author tomnl
date Wed, 27 Nov 2019 12:37:27 +0000
parents a90832e6acb2
children
comparison
equal deleted inserted replaced
13:4164de21d178 14:1389e565f95e
1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:NA 1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct: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:1.11.3 5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
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