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changeset 11:36a53917818d draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
author recetox
date Thu, 23 Nov 2023 09:52:44 +0000
parents 7b999731eb7f
children a4661ff81aa4
files test-data/metadata_merge/input.msp test-data/metadata_merge/metadata.csv test-data/metadata_merge/output.msp
diffstat 3 files changed, 80 insertions(+), 0 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/metadata_merge/input.msp	Thu Nov 23 09:52:44 2023 +0000
@@ -0,0 +1,35 @@
+INCHI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)
+INSTRUMENTTYPE: LC-ESI-QQ
+COLLISIONENERGY: 40
+FORMULA: C10H15N5O10P2
+NAME: ADP
+PRECURSORMZ: 428.31
+IONMODE: positive
+NUM PEAKS: 2
+135.0       83.0
+136.0       999.0
+
+INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N
+INCHI: InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
+INSTRUMENTTYPE: LC-ESI-ITFT
+COLLISIONENERGY: 60 % (nominal)
+FORMULA: C6H6O4
+NAME: Kojic acid
+PRECURSORTYPE: [M-H]-
+PRECURSORMZ: 141.0193
+IONMODE: negative
+NUM PEAKS: 1
+141.0194    999.0
+
+INCHI: InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
+INSTRUMENTTYPE: LC-ESI-ITFT
+COLLISIONENERGY: 85% (nominal)
+FORMULA: C18H22N2
+NAME: Cyclizine
+PRECURSORTYPE: [M+H]+
+PRECURSORMZ: 267.1856
+IONMODE: positive
+NUM PEAKS: 3
+99.0917     6.0
+165.0698    2.0
+167.0856    999.0
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/metadata_merge/metadata.csv	Thu Nov 23 09:52:44 2023 +0000
@@ -0,0 +1,4 @@
+Name,inchikey,SMILES
+ADP,XTWYTFMLZFPYCI-UHFFFAOYSA-N,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
+Kojic acid,BEJNERDRQOWKJM-UHFFFAOYSA-N,C1=C(OC=C(C1=O)O)CO
+Cyclizine,,CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/metadata_merge/output.msp	Thu Nov 23 09:52:44 2023 +0000
@@ -0,0 +1,41 @@
+INCHI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)
+INSTRUMENTTYPE: LC-ESI-QQ
+COLLISIONENERGY: 40
+FORMULA: C10H15N5O10P2
+NAME: ADP
+PRECURSORMZ: 428.31
+IONMODE: positive
+INCHIKEY: XTWYTFMLZFPYCI-UHFFFAOYSA-N
+SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
+NUM PEAKS: 2
+135.0       83.0
+136.0       999.0
+
+INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N
+INCHI: InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
+INSTRUMENTTYPE: LC-ESI-ITFT
+COLLISIONENERGY: 60 % (nominal)
+FORMULA: C6H6O4
+NAME: Kojic acid
+PRECURSORTYPE: [M-H]-
+PRECURSORMZ: 141.0193
+IONMODE: negative
+SMILES: C1=C(OC=C(C1=O)O)CO
+NUM PEAKS: 1
+141.0194    999.0
+
+INCHI: InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
+INSTRUMENTTYPE: LC-ESI-ITFT
+COLLISIONENERGY: 85% (nominal)
+FORMULA: C18H22N2
+NAME: Cyclizine
+PRECURSORTYPE: [M+H]+
+PRECURSORMZ: 267.1856
+IONMODE: positive
+INCHIKEY: nan
+SMILES: CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
+NUM PEAKS: 3
+99.0917     6.0
+165.0698    2.0
+167.0856    999.0
+