Mercurial > repos > recetox > matchms_split
diff test-data/split/num-chunks/chunk_0.msp @ 4:0cf68b536cd1 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author | recetox |
---|---|
date | Tue, 27 Jun 2023 14:25:30 +0000 |
parents | 169c72b2ce79 |
children | 114617e6ad33 |
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--- a/test-data/split/num-chunks/chunk_0.msp Thu May 25 09:06:58 2023 +0000 +++ b/test-data/split/num-chunks/chunk_0.msp Tue Jun 27 14:25:30 2023 +0000 @@ -1,9 +1,6 @@ SYNONYM: 1-NITROPYRENE -DB#: JP000001 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N -MW: 247.063328528 FORMULA: C16H9NO2 -ACCESSION: JP000001 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -19,6 +16,8 @@ MOLECULAR_FORMULA: C16H9NO2 TOTAL_EXACT_MASS: 247.063328528 COMPOUND_NAME: 1-NITROPYRENE +SPECTRUM_ID: JP000001 +NOMINAL_MASS: 247.063328528 PRECURSOR_MZ: 0.0 PARENT_MASS: 247.06333 NUM PEAKS: 75 @@ -99,11 +98,8 @@ 248.0 10.16 SYNONYM: 3,4-DICHLOROPHENOL -DB#: JP000003 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000003 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -119,6 +115,8 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 3,4-DICHLOROPHENOL +SPECTRUM_ID: JP000003 +NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 36 @@ -160,11 +158,8 @@ 166.0 9.78 SYNONYM: 2,6-DICHLOROPHENOL -DB#: JP000005 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000005 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -180,6 +175,8 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 2,6-DICHLOROPHENOL +SPECTRUM_ID: JP000005 +NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 33 @@ -218,11 +215,8 @@ 166.0 9.91 SYNONYM: 2,4-DICHLOROPHENOL -DB#: JP000007 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000007 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -238,6 +232,8 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 2,4-DICHLOROPHENOL +SPECTRUM_ID: JP000007 +NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 37 @@ -280,11 +276,8 @@ 166.0 9.19 SYNONYM: 2,4,5-TRICHLOROPHENOL -DB#: JP000009 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N -MW: 195.924947756 FORMULA: C6H3Cl3O -ACCESSION: JP000009 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -300,6 +293,8 @@ MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL +SPECTRUM_ID: JP000009 +NOMINAL_MASS: 195.924947756 PRECURSOR_MZ: 0.0 PARENT_MASS: 195.92495 NUM PEAKS: 65