Mercurial > repos > tomnl > mspurity_dimspredictpuritysingle
diff test-data/createMSP_output_av_all_and_all_xcms.msp @ 1:92dbd3a31caf draft
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 |
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--- a/test-data/createMSP_output_av_all_and_all_xcms.msp Fri May 24 09:02:25 2019 -0400 +++ b/test-data/createMSP_output_av_all_and_all_xcms.msp Tue Jun 04 10:38:28 2019 -0400 @@ -2,19 +2,9 @@ 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:1.11.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.1 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:112.0508 | RT:67.5 | grpid:12 | file: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:1.11.0 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. -112.050884246826 502873.46875 100 -126.53768157959 2499.31469726562 0.5 -