diff test-data/createMSP_output_av_all_metadata.msp @ 0:56cce1a90b73 draft

"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/createMSP_output_av_all_metadata.msp	Wed Nov 27 14:26:04 2019 -0500
@@ -0,0 +1,36 @@
+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
+isotope [4][M]+
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
+AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:5328
+CH$NAME Unknown
+XCMS groupid (grpid): 12
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 
+PK$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$CHROMATOGRAPHY: RETENTION_TIME 67.47903
+isotope [4][M]+
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H+NH3]+
+AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um 2.1x100mm Thermo
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+CH$LINK: INCHIKEY VACCAVUAMIDAGB-UHFFFAOYSA-N
+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:1.12.0 
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
+112.050884246826	502873.46875	100
+126.53768157959	2499.31469726562	0.5
+