Mercurial > repos > computational-metabolomics > mspurity_dimspredictpuritysingle

diff test-data/createMSP_output_av_all_metadata.msp @ 9:548fed2ef792 draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 20a48a1862267264f98b7c514287f9a5cba1143f
author computational-metabolomics
date Thu, 13 Jun 2024 11:40:06 +0000
parents 090775983be7
children
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--- a/test-data/createMSP_output_av_all_metadata.msp	Wed Jun 12 16:05:52 2024 +0000
+++ b/test-data/createMSP_output_av_all_metadata.msp	Thu Jun 13 11:40:06 2024 +0000
@@ -1,6 +1,6 @@
-RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:[M+NH4]+
-MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
-AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
+RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+NH4]+
+MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882
+AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532
 isotope [4][M]+
 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
@@ -10,15 +10,15 @@
 CH$LINK: PUBCHEM CID:5328
 CH$NAME Unknown
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 
 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 | adduct:[M+H+NH3]+
-MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
-AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
+RECORD_TITLE: MZ:112.0508 | RT:67.6 | grpid:12 | file:NA | adduct:[M+H+NH3]+
+MS$FOCUSED_ION: PRECURSOR_M/Z 112.050811228882
+AC$CHROMATOGRAPHY: RETENTION_TIME 67.556532
 isotope [4][M]+
 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H+NH3]+
 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
@@ -28,7 +28,7 @@
 CH$LINK: PUBCHEM CID:5328
 CH$NAME Unknown
 XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.16.2 
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.28.0 
 PK$NUM_PEAK: 2
 PK$PEAK: m/z int. rel.int.
 112.050884246826	502873.46875	100