Mercurial > repos > recetox > matchms_convert
changeset 9:165f303aa2d1 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f5f5a8eff32c9b5de792dce99bc3c63dc971e82c
| author | recetox |
|---|---|
| date | Thu, 23 Nov 2023 09:55:57 +0000 |
| parents | 55eb00bba1ad |
| children | 4845979fbe02 |
| 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(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/metadata_merge/input.msp Thu Nov 23 09:55:57 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 09:55:57 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 09:55:57 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 +