# HG changeset patch # User recetox # Date 1670937989 0 # Node ID 7cda9aef13f30f279b70feee482f7272e4cc732a planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit f655a81cc6289f228ee7f58dc6b3e2d9eb2dc923 diff -r 000000000000 -r 7cda9aef13f3 macros.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Tue Dec 13 13:26:29 2022 +0000 @@ -0,0 +1,77 @@ + + 3.5.2 + + + recetox/recetox-msfinder:3.5.2-0 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 10.1021/acs.analchem.6b00770 + + diff -r 000000000000 -r 7cda9aef13f3 recetox_msfinder.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/recetox_msfinder.xml Tue Dec 13 13:26:29 2022 +0000 @@ -0,0 +1,78 @@ + + Annotation of fragment peaks in mass spectral libraries. + + macros.xml + + + + + + + + + + + printf "%s\n" "Ms2Tolerance=$Ms2Tolerance" \ + "IsTmsMeoxDerivative=$IsTmsMeoxDerivative" \ + "RelativeAbundanceCutOff=$RelativeAbundanceCutOff" \ + "Ms1Tolerance=$Ms1Tolerance" \ + "MassToleranceType=$MassToleranceType" \ + "StructurePredictionTimeOut=$StructurePredictionTimeOut" \ + "Ocheck=$element_selection.Ocheck" \ + "Ncheck=$element_selection.Ncheck" \ + "Pcheck=$element_selection.Pcheck" \ + "Scheck=$element_selection.Scheck" \ + "Fcheck=$element_selection.Fcheck" \ + "ClCheck=$element_selection.ClCheck" \ + "BrCheck=$element_selection.BrCheck" \ + "Icheck=$element_selection.Icheck" \ + "SiCheck=$element_selection.SiCheck" \ + "LewisAndSeniorCheck=$LewisAndSeniorCheck" \ + "IsUseRtForFilteringCandidates=False" \ + "RtToleranceForStructureElucidation=2.5" \ + "IsUsePredictedRtForStructureElucidation=False" \ + "Coeff_RtPrediction=-1" \ + "Intercept_RtPrediction=-1" \ + "IsUseRtInchikeyLibrary=True" \ + "IsUsePredictedCcsForStructureElucidation=False" \ + "IsUseCcsForFilteringCandidates=True" \ + "CcsToleranceForStructureElucidation=10" \ + "CanExcuteMS2AdductSearch=False" \ + "IsUseXlogpPrediction=False" >MSFINDER.INI + + + + + + +
+ +
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diff -r 000000000000 -r 7cda9aef13f3 test-data/out.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/out.msp Tue Dec 13 13:26:29 2022 +0000 @@ -0,0 +1,105 @@ +NAME: Acetylserotonin_2TMS isomer 2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2520.736 +PRECURSORMZ: 362.18381 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H30N2O2Si2 +INCHIKEY: BITJWWNGDAOCJT-UHFFFAOYSA-N +INCHI: +SMILES: C[Si](C)(C)Oc1cc2c(cc1)n(cc2CC\N=C(/C)O)[Si](C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70 +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 84 +73.04681 6882 "Theoretical m/z 73.046802, Mass diff 0 (0.11 ppm), SMILES C[Si](C)C, Annotation [C3H10Si-H]+, Rule of HR True" +74.04642 3441 +76.01821 5005 "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N" +77.02173 4634 +78.03387 2401 +78.91781 4925 +79.04164 36910 "Theoretical m/z 79.042199, Mass diff 0 (0 ppm), Formula C5H5N" +80.91575 12768 +81.06992 1588 "Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9" +89.03854 1372 "Theoretical m/z 89.041721, Mass diff 0.003 (35.73 ppm), SMILES O[Si](C)(C)C, Annotation [C3H10OSi-H]+, Rule of HR True" +91.05424 1324 "Theoretical m/z 91.057371, Mass diff 0.003 (34.39 ppm), SMILES O[Si](C)(C)C, Annotation [C3H10OSi+H]+, Rule of HR True" +92.06213 3591 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.03666 8343 "Theoretical m/z 93.03404, Mass diff -0.003 (0 ppm), Formula C6H5O" +94.93144 2656 +95.04466 8498 "Theoretical m/z 95.04969, Mass diff 0.004 (0 ppm), Formula C6H7O" +95.93922 1565 +103.05418 2844 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06204 1384 +105.06992 2211 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.89473 3073 +106.94908 3532 +108.94706 3679 "Theoretical m/z 108.956593, Mass diff 0.009 (0 ppm), Formula C3HOSi2" +111.04412 1592 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +113.03857 1585 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +115.05422 7216 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +120.05695 3247 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +120.94707 4091 "Theoretical m/z 120.956593, Mass diff 0.009 (0 ppm), Formula C4HOSi2" +120.96468 3380 "Theoretical m/z 120.967826, Mass diff 0.003 (0 ppm), Formula C3HN2Si2" +122.06804 4192 "Theoretical m/z 122.073165, Mass diff 0.005 (0 ppm), Formula C8H10O" +123.93423 1315 "Theoretical m/z 123.943682, Mass diff 0.009 (0 ppm), Formula C3O2Si2" +124.94194 4725 "Theoretical m/z 124.951507, Mass diff 0.009 (0 ppm), Formula C3HO2Si2" +127.02392 3504 "Theoretical m/z 127.021531, Mass diff -0.003 (0 ppm), Formula C5H7O2Si" +129.06982 2726 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.06831 4067 "Theoretical m/z 130.065674, Mass diff -0.003 (0 ppm), Formula C9H8N" +141.06976 3435 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +145.06465 1876 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +149.06238 3354 "Theoretical m/z 149.060255, Mass diff -0.003 (0 ppm), Formula C9H9O2" +152.06189 6328 "Theoretical m/z 152.071154, Mass diff 0.009 (0 ppm), Formula C8H10NO2" +164.94904 1697 "Theoretical m/z 164.957655, Mass diff 0.008 (0 ppm), Formula C4HN2O2Si2" +167.05533 3051 "Theoretical m/z 167.060923, Mass diff 0.005 (0 ppm), Formula C11H7N2" +170.0343 2446 "Theoretical m/z 170.042601, Mass diff 0.008 (0 ppm), Formula C10H8NSi" +171.95171 10548 "Theoretical m/z 171.943682, Mass diff -0.009 (0 ppm), Formula C7O2Si2" +172.95517 1555 +173.94968 10065 "Theoretical m/z 173.946756, Mass diff -0.003 (0 ppm), Formula C6NO2Si2" +174.95305 1284 +178.07762 1953 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +183.08034 6206 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +184.08812 6315 "Theoretical m/z 184.097778, Mass diff 0.009 (0 ppm), Formula C8H18NSi2" +185.09143 2274 +192.98021 1819 "Theoretical m/z 192.985814, Mass diff 0.005 (0 ppm), Formula C10HN2OSi" +194.07246 1646 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" +197.97484 2121 "Theoretical m/z 197.980001, Mass diff 0.005 (0 ppm), Formula C13NSi" +198.97534 5042 "Theoretical m/z 198.978391, Mass diff 0.003 (0 ppm), Formula C8H3N2OSi2" +204.08408 1545 "Theoretical m/z 204.083912, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C2NC=CC2(=C1))[Si](C)(C)C, Annotation [C11H15NOSi-H]+, Rule of HR True" +208.03126 3799 "Theoretical m/z 208.025007, Mass diff -0.007 (0 ppm), Formula C8H10NO2Si2" +209.01154 5448 "Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2" +210.99068 3675 "Theoretical m/z 210.996379, Mass diff 0.005 (0 ppm), Formula C10H3N2O2Si" +211.06046 5392 "Theoretical m/z 211.061058, Mass diff 0 (0 ppm), Formula C9H15O2Si2" +214.10466 3080 "Theoretical m/z 214.104654, Mass diff 0 (0.03 ppm), SMILES C1=CC=C2C(=C1)C(=CN2[Si](C)(C)C)CC, Annotation [C13H19NSi-3H]+, Rule of HR True" +220.07869 6462 "Theoretical m/z 220.07938, Mass diff 0 (0 ppm), Formula C11H14NO2Si" +226.0417 4848 "Theoretical m/z 226.050827, Mass diff 0.009 (0 ppm), Formula C12H12NSi2" +227.02208 14828 "Theoretical m/z 227.024538, Mass diff 0.002 (0 ppm), Formula C15H3N2O" +230.00099 2388 "Theoretical m/z 230.003074, Mass diff 0.002 (0 ppm), Formula C18N" +230.09961 2241 "Theoretical m/z 230.099573, Mass diff 0 (0.16 ppm), SMILES O(C1=CC=C2NC=C(C2(=C1))CC)[Si](C)(C)C, Annotation [C13H19NOSi-3H]+, Rule of HR True" +240.94661 1761 "Theoretical m/z 240.956593, Mass diff 0.009 (0 ppm), Formula C14HOSi2" +254.96269 2484 "Theoretical m/z 254.972243, Mass diff 0.009 (0 ppm), Formula C15H3OSi2" +257.06641 1341 "Theoretical m/z 257.071488, Mass diff 0.005 (0 ppm), Formula C17H9N2O" +273.14221 1338 "Theoretical m/z 273.141773, Mass diff 0 (1.6 ppm), SMILES OC(=NCCC2=CN(C1=CC=CC=C12)[Si](C)(C)C)C, Annotation [C15H22N2OSi-H]+, Rule of HR True" +288.12326 15718 "Theoretical m/z 288.123437, Mass diff 0 (0.62 ppm), SMILES O(C1=CC=C2C(=C1)C(=CN2[Si](C)(C)C)CC)[Si](C)C, Annotation [C15H25NOSi2-3H]+, Rule of HR True" +289.12668 5715 +290.13898 125444 "Theoretical m/z 290.139087, Mass diff 0 (0.37 ppm), SMILES O(C1=CC=C2C(=C1)C(=CN2[Si](C)(C)C)C)[Si](C)(C)C, Annotation [C15H25NOSi2-H]+, Rule of HR True" +291.14282 16150 +292.1355 12595 +293.13925 1290 "Theoretical m/z 293.139308, Mass diff 0 (0 ppm), Formula C15H25O2Si2" +302.1391 2508 "Theoretical m/z 302.139642, Mass diff 0 (0 ppm), Formula C16H24NOSi2" +303.14676 109060 "Theoretical m/z 303.146918, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=C2C(=C1)C(=CN2[Si](C)(C)C)CC)[Si](C)(C)C, Annotation [C16H27NOSi2-2H]+, Rule of HR False" +304.1492 19700 +305.143 7792 +306.13388 4148 "Theoretical m/z 306.134557, Mass diff 0 (0 ppm), Formula C15H24NO2Si2" +328.98126 2010 +345.1445 7128 "Theoretical m/z 345.145456, Mass diff 0 (0 ppm), Formula C17H25N2O2Si2" +360.16812 2877 +362.18381 10542 "Theoretical m/z 362.184022, Mass diff 0 (0.58 ppm), SMILES OC(=NCCC2=CN(C1=CC=C(O[Si](C)(C)C)C=C12)[Si](C)(C)C)C, Annotation [C18H30N2O2Si2]+, Rule of HR False" +363.18671 4306 + diff -r 000000000000 -r 7cda9aef13f3 test-data/test.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test.msp Tue Dec 13 13:26:29 2022 +0000 @@ -0,0 +1,104 @@ +NAME: Acetylserotonin_2TMS isomer 2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2520.736 +PRECURSORMZ: 362.18381 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H30N2O2Si2 +INCHIKEY: BITJWWNGDAOCJT-UHFFFAOYSA-N +INCHI: +SMILES: C[Si](C)(C)Oc1cc2c(cc1)n(cc2CC\N=C(/C)O)[Si](C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70 +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 84 +73.04681 6882 +74.04642 3441 +76.01821 5005 +77.02173 4634 +78.03387 2401 +78.91781 4925 +79.04164 36910 +80.91575 12768 +81.06992 1588 +89.03854 1372 +91.05424 1324 +92.06213 3591 +93.03666 8343 +94.93144 2656 +95.04466 8498 +95.93922 1565 +103.05418 2844 +104.06204 1384 +105.06992 2211 +106.89473 3073 +106.94908 3532 +108.94706 3679 +111.04412 1592 +113.03857 1585 +115.05422 7216 +120.05695 3247 +120.94707 4091 +120.96468 3380 +122.06804 4192 +123.93423 1315 +124.94194 4725 +127.02392 3504 +129.06982 2726 +130.06831 4067 +141.06976 3435 +145.06465 1876 +149.06238 3354 +152.06189 6328 +164.94904 1697 +167.05533 3051 +170.0343 2446 +171.95171 10548 +172.95517 1555 +173.94968 10065 +174.95305 1284 +178.07762 1953 +183.08034 6206 +184.08812 6315 +185.09143 2274 +192.98021 1819 +194.07246 1646 +197.97484 2121 +198.97534 5042 +204.08408 1545 +208.03126 3799 +209.01154 5448 +210.99068 3675 +211.06046 5392 +214.10466 3080 +220.07869 6462 +226.0417 4848 +227.02208 14828 +230.00099 2388 +230.09961 2241 +240.94661 1761 +254.96269 2484 +257.06641 1341 +273.14221 1338 +288.12326 15718 +289.12668 5715 +290.13898 125444 +291.14282 16150 +292.1355 12595 +293.13925 1290 +302.1391 2508 +303.14676 109060 +304.1492 19700 +305.143 7792 +306.13388 4148 +328.98126 2010 +345.1445 7128 +360.16812 2877 +362.18381 10542 +363.18671 4306 \ No newline at end of file