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Changeset 2:86de39226109 (2023-05-18)

Previous changeset 1:13b3e835aded (2023-05-02) Next changeset 3:9dfcee100f48 (2023-05-25)

Commit message:
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 701733d99742a8e567ed6db7384be66c5ecb4a58

added:
test-data/convert/metadata.csv

diff -r 13b3e835aded -r 86de39226109 test-data/convert/metadata.csv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/convert/metadata.csv Thu May 18 13:24:40 2023 +0000

[

b'@@ -0,0 +1,171 @@\n+ionization,inchi,authors,spectrumtype,inchikey,instrument_type,smiles,license,scannumber,comment,ionmode,compound_name,adduct,num_peaks,precursor_mz,peak_comments,instrument,formula,collision_energy,retention_time\r\n+ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YASYVMFAVPKPKE-SECBINFHSA-N,LC-ESI-Orbitrap,COP(=O)(N=C(O)C)SC,CC BY-NC,1161,,Positive,Acephate,[M+H]+,16,184.0194,,LC Orbitrap Fusion Tribrid MS,C4H10NO3PS,,1.232997\r\n+ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,CVXBEEMKQHEXEN-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cccc2c1cccc2)O,CC BY-NC,2257,,Positive,Carbaryl,[M+H]+,1,202.0863,"{145.06491: \'Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True\'}",LC Orbitrap Fusion Tribrid MS,C12H11NO2,,5.259445\r\n+ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,VEENJGZXVHKXNB-UHFFFAOYSA-N,LC-ESI-Orbitrap,COP(=O)(OC(=CC(=O)N(C)C)C)OC,CC BY-NC,1516,,Positive,Dicrotophos,[M+H]+,5,238.0844,"{112.07591: \'Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True\', 127.01563: \'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True\', 193.02605: \'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True\', 238.08437: \'Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True\'}",LC Orbitrap Fusion Tribrid MS,C8H16NO5P,,2.025499\r\n+ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,MCWXGJITAZMZEV-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(CSP(=S)(OC)OC)O,CC BY-NC,1865,,Positive,Dimethoate,[M+H]+,8,230.0072,"{88.0219: \'Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True\', 124.98233: \'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True\', 142.99275: \'Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS\', 156.95422: \'Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True\', 170.97: \'Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True\', 197.98123: \'Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True\', 198.96501: \'Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2\', 230.00722: \'Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True\'}",LC Orbitrap Fusion Tribrid MS,C5H12NO3PS2,,2.866696\r\n+ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,QNBTYORWCCMPQP-UHFFFAOYSA-N,LC-ESI-Orbitrap,COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,CC BY-NC,3852,,Positive,Dimethomorph,[M+H]+,22,388.1316,"{114.05532: \'Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True\', 125.01571: \'Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True\', 138.99484: \'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO\', 155.0705: \'Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3\', 165.05519: \'Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3\', 195.08057: \'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O\', 215.0262: \'Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO\', 223.07544: \'Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False\', 227.02576: \'Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14'..b' (0 ppm), Formula C6H7O2\', 115.05429: \'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7\', 117.06996: \'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9\', 118.04177: \'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O\', 120.04462: \'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True\', 121.03984: \'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O\', 122.06016: \'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True\', 124.07605: \'Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True\', 135.04427: \'Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2\', 145.06488: \'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O\', 165.1024: \'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True\'}",LC Orbitrap Fusion Tribrid MS,C11H15N3O2,,1.13043\r\n+ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,YNEVBPNZHBAYOA-UHFFFAOYSA-N,LC-ESI-Orbitrap,CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O,CC BY-NC,1328,,Positive,Mexacarbate,[M+H]+,5,223.1443,"{134.07283: \'Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False\', 136.07611: \'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO\', 150.092: \'Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True\', 151.09932: \'Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False\', 166.12282: \'Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True\'}",LC Orbitrap Fusion Tribrid MS,C12H18N2O2,,1.682191\r\n+ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,OGYFATSSENRIKG-UHFFFAOYSA-N,LC-ESI-Orbitrap,Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1,CC BY-NC,3999,,Positive,Monceren,[M+H]+,5,329.1426,"{89.03881: \'Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True\', 94.06543: \'Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True\', 106.06545: \'Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True\', 125.01532: \'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True\'}",LC Orbitrap Fusion Tribrid MS,C19H21N2OCl,,7.14553\r\n+ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,WZJZMXBKUWKXTQ-UHFFFAOYSA-N,LC-ESI-Orbitrap,CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O,CC BY-NC,2271,,Positive,Desmedipham,[M+H]+,3,301.1192,"{136.03947: \'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True\', 154.04993: \'Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True\', 182.08162: \'Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True\'}",LC Orbitrap Fusion Tribrid MS,C16H16N2O4,,6.430396\r\n+ESI+,,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Centroid,IDOWTHOLJBTAFI-UHFFFAOYSA-N,LC-ESI-Orbitrap,COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O,CC BY-NC,2458,,Positive,Phenmedipham,[M+H]+,2,301.1185,"{136.03947: \'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True\', 168.06587: \'Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True\'}",LC Orbitrap Fusion Tribrid MS,C16H16N2O4,,6.570995\r\n'