Mercurial > repos > tomnl > mspurity_dimspredictpuritysingle
diff test-data/createMSP_output_av_all_and_all_xcms.msp @ 0:fc9bb7e49a3a draft
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
| author | tomnl |
|---|---|
| date | Fri, 24 May 2019 09:02:25 -0400 |
| parents | |
| children | 92dbd3a31caf |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/createMSP_output_av_all_and_all_xcms.msp Fri May 24 09:02:25 2019 -0400 @@ -0,0 +1,20 @@ +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 + +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 +