| Previous changeset 5:f9c4f477ae91 (2022-10-18) Next changeset 7:d7271ecb6a6a (2023-05-02) |
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Commit message:
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e |
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modified:
macros.xml |
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added:
test-data/split/chunk-size/chunk_0.msp test-data/split/chunk-size/chunk_1.msp test-data/split/chunk-size/chunk_2.msp test-data/split/num-chunks/chunk_0.msp test-data/split/num-chunks/chunk_1.msp test-data/split/one-per-file/1NITROPYRENE.msp test-data/split/one-per-file/23DICHLOROPHENOL.msp test-data/split/one-per-file/245TRICHLOROPHENOL.msp test-data/split/one-per-file/246TRICHLOROPHENOL.msp test-data/split/one-per-file/24DICHLOROPHENOL.msp test-data/split/one-per-file/24DINITROPHENOL.msp test-data/split/one-per-file/25DICHLOROPHENOL.msp test-data/split/one-per-file/26DICHLOROPHENOL.msp test-data/split/one-per-file/34DICHLOROPHENOL.msp test-data/split/one-per-file/35DICHLOROPHENOL.msp test-data/split/sample_input.msp |
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| diff -r f9c4f477ae91 -r e1ee139b279a macros.xml --- a/macros.xml Tue Oct 18 13:22:56 2022 +0000 +++ b/macros.xml Thu Apr 27 12:02:05 2023 +0000 |
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| @@ -19,6 +19,11 @@ familyName="Ahmad" url="https://github.com/zargham-ahmad" identifier="0000-0002-6096-224X" /> + <person + givenName="Wudmir" + familyName="Rojas" + url="https://github.com/wverastegui" + identifier="0000-0001-7036-9987" /> <organization url="https://www.recetox.muni.cz/" email="GalaxyToolsDevelopmentandDeployment@space.muni.cz" |
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| diff -r f9c4f477ae91 -r e1ee139b279a test-data/split/chunk-size/chunk_0.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/chunk-size/chunk_0.msp Thu Apr 27 12:02:05 2023 +0000 |
| [ |
| @@ -0,0 +1,319 @@ +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 +SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1 +INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H +SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335755 +MOLECULAR_FORMULA: C16H9NO2 +TOTAL_EXACT_MASS: 247.063328528 +COMPOUND_NAME: 1-NITROPYRENE +PRECURSOR_MZ: 0.0 +PARENT_MASS: 247.06333 +NUM PEAKS: 75 +51.0 2.66 +55.0 8.0 +57.0 7.33 +58.0 1.33 +59.0 1.33 +60.0 14.0 +61.0 1.33 +62.0 3.33 +63.0 3.33 +66.0 1.33 +68.0 8.66 +70.0 2.0 +72.0 5.33 +73.0 7.33 +74.0 3.33 +75.0 2.66 +76.0 2.0 +78.0 1.33 +80.0 4.0 +81.0 2.0 +82.0 1.33 +83.0 3.33 +86.0 12.66 +87.0 8.66 +92.0 2.0 +93.0 10.0 +94.0 6.0 +98.0 14.66 +99.0 83.33 +100.0 60.66 +104.0 4.0 +107.0 1.33 +108.0 1.33 +110.0 3.33 +112.0 1.33 +113.0 1.33 +115.0 1.33 +116.0 1.33 +120.0 1.33 +122.0 4.0 +123.0 2.66 +124.0 2.66 +125.0 2.0 +126.0 1.33 +134.0 1.33 +135.0 2.0 +137.0 1.33 +147.0 1.33 +149.0 2.0 +150.0 4.66 +151.0 3.33 +159.0 2.0 +162.0 2.0 +163.0 2.66 +173.0 2.0 +174.0 8.66 +175.0 4.66 +177.0 2.0 +187.0 5.33 +188.0 4.66 +189.0 56.66 +190.0 12.0 +191.0 16.66 +198.0 10.66 +199.0 9.33 +200.0 72.66 +201.0 99.99 +202.0 16.0 +203.0 1.33 +207.0 1.33 +214.0 1.33 +217.0 25.33 +218.0 5.33 +247.0 52.66 +248.0 10.16 + +SYNONYM: 2,4-DINITROPHENOL +DB#: JP000002 +INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N +MW: 184.01202122799998 +FORMULA: C6H4N2O5 +ACCESSION: JP000002 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1 +INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335764 +MOLECULAR_FORMULA: C6H4N2O5 +TOTAL_EXACT_MASS: 184.01202122799998 +COMPOUND_NAME: 2,4-DINITROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 184.01202 +NUM PEAKS: 64 +51.0 27.22 +52.0 19.9 +53.0 61.8 +54.0 6.76 +55.0 13.95 +56.0 3.86 +57.0 11.52 +60.0 6.43 +61.0 13.38 +62.0 36.19 +63.0 61.37 +64.0 26.2 +65.0 6.74 +66.0 5.1 +67.0 7.43 +68.0 10.32 +69.0 29.16 +70.0 5.53 +71.0 6.11 +73.0 4.14 +74.0 3.92 +75.0 3.49 +76.0 4.33 +77.0 6.21 +78.0 5.1 +79.0 35.07 +80.0 9.85 +81.0 16.0 +82.0 5.37 +83.0 6.13 +84.0 2.96 +85.0 3.0 +90.0 12.01 +91.0 53.25 +92.0 28.32 +93.0 18.25 +94.0 3.51 +95.0 6.41 +96.0 5.43 +97.0 5.12 +98.0 2.43 +105.0 3.76 +106.0 6.35 +107.0 38.97 +108.0 7.11 +109.0 3.98 +111.0 2.63 +120.0 2.12 +121.0 4.45 +122.0 4.0 +123.0 3.14 +126.0 2.12 +136.0 2.77 +137.0 3.14 +138.0 3.55 +149.0 4.12 +153.0 4.02 +154.0 39.3 +155.0 3.16 +168.0 3.29 +183.0 3.26 +184.0 99.99 +185.0 8.17 +186.0 1.34 + +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 +SMILES: Oc(c1)cc(Cl)c(Cl)c1 +INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335820 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,4-DICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 36 +51.0 2.25 +53.0 6.4 +60.0 4.13 +61.0 9.78 +62.0 20.36 +63.0 32.41 +64.0 5.58 +71.0 2.16 +72.0 8.31 +73.0 13.57 +74.0 6.23 +75.0 5.23 +81.0 8.28 +82.0 5.27 +83.0 2.81 +91.0 2.06 +97.0 6.25 +98.0 25.55 +99.0 33.74 +100.0 9.84 +101.0 12.32 +107.0 2.31 +109.0 2.08 +126.0 7.67 +127.0 3.67 +128.0 2.81 +133.0 5.09 +134.0 7.44 +135.0 3.61 +136.0 4.75 +161.0 3.6 +162.0 99.99 +163.0 8.7 +164.0 62.28 +165.0 4.54 +166.0 9.78 + +SYNONYM: 2,5-DICHLOROPHENOL +DB#: JP000004 +INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000004 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)ccc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335825 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,5-DICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 44 +51.0 5.05 +52.0 2.29 +53.0 22.87 +59.0 3.69 +60.0 16.58 +61.0 33.26 +62.0 62.1 +63.0 99.99 +64.0 11.61 +65.0 2.73 +66.0 4.11 +71.0 2.98 +72.0 12.03 +73.0 32.28 +74.0 12.69 +75.0 11.42 +81.0 6.65 +82.0 4.64 +83.0 3.82 +84.0 3.02 +85.0 2.81 +87.0 2.86 +89.0 2.17 +90.0 2.05 +91.0 6.28 +96.0 3.57 +97.0 15.64 +98.0 39.0 +99.0 33.72 +100.0 13.84 +101.0 10.87 +126.0 9.01 +127.0 3.11 +128.0 3.25 +133.0 6.28 +134.0 4.28 +135.0 4.21 +136.0 2.59 +161.0 11.74 +162.0 89.04 +163.0 12.37 +164.0 52.89 +165.0 4.62 +166.0 8.78 + |
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| diff -r f9c4f477ae91 -r e1ee139b279a test-data/split/chunk-size/chunk_1.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/chunk-size/chunk_1.msp Thu Apr 27 12:02:05 2023 +0000 |
| [ |
| @@ -0,0 +1,244 @@ +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 +SMILES: Clc(c1)c(O)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H +SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335848 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,6-DICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 33 +53.0 7.25 +60.0 3.0 +61.0 8.88 +62.0 17.84 +63.0 70.92 +64.0 8.02 +65.0 2.01 +72.0 5.48 +73.0 12.35 +74.0 4.63 +75.0 4.81 +81.0 6.73 +82.0 4.37 +83.0 2.09 +91.0 3.83 +97.0 7.27 +98.0 34.04 +99.0 15.04 +100.0 13.17 +101.0 4.37 +107.0 2.61 +125.0 2.01 +126.0 33.42 +127.0 3.34 +128.0 11.41 +133.0 3.34 +135.0 2.17 +161.0 2.35 +162.0 99.99 +163.0 8.23 +164.0 63.43 +165.0 4.35 +166.0 9.91 + +SYNONYM: 2,3-DICHLOROPHENOL +DB#: JP000006 +INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000006 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H +SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335870 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,3-DICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 42 +51.0 4.43 +53.0 10.39 +60.0 9.21 +61.0 24.93 +62.0 43.19 +63.0 99.99 +64.0 12.57 +65.0 4.81 +66.0 3.39 +71.0 3.67 +72.0 15.34 +73.0 25.07 +74.0 11.84 +75.0 8.79 +81.0 4.78 +82.0 3.25 +83.0 2.63 +84.0 3.87 +85.0 2.49 +87.0 5.09 +89.0 2.21 +91.0 6.02 +96.0 3.11 +97.0 12.05 +98.0 35.88 +99.0 22.09 +100.0 13.5 +101.0 6.26 +107.0 3.33 +109.0 2.73 +125.0 3.11 +126.0 59.16 +127.0 5.61 +128.0 19.32 +133.0 5.33 +135.0 2.84 +161.0 2.52 +162.0 68.96 +163.0 6.51 +164.0 51.64 +165.0 2.9 +166.0 7.58 + +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 +SMILES: Oc(c1)c(Cl)cc(Cl)c1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335864 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,4-DICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 37 +51.0 3.07 +53.0 12.34 +60.0 6.21 +61.0 19.31 +62.0 35.08 +63.0 99.99 +64.0 10.24 +66.0 2.25 +71.0 3.05 +72.0 10.59 +73.0 19.52 +74.0 8.59 +75.0 6.44 +81.0 6.82 +82.0 4.45 +83.0 2.77 +84.0 2.03 +91.0 2.34 +96.0 3.78 +97.0 31.79 +98.0 38.03 +99.0 21.59 +100.0 13.06 +101.0 4.67 +125.0 4.82 +126.0 20.32 +127.0 3.76 +128.0 7.38 +133.0 4.02 +134.0 2.72 +135.0 2.64 +161.0 19.22 +162.0 94.19 +163.0 15.34 +164.0 55.32 +165.0 5.54 +166.0 9.19 + +SYNONYM: 3,5-DICHLOROPHENOL +DB#: JP000008 +INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000008 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)cc(Cl)cc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H +SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,5-DICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 32 +51.0 1.24 +53.0 4.19 +60.0 3.61 +61.0 8.59 +62.0 16.38 +63.0 31.53 +64.0 4.94 +72.0 4.88 +73.0 10.01 +74.0 4.53 +75.0 3.92 +81.0 6.85 +82.0 4.37 +83.0 2.46 +97.0 7.3 +98.0 27.86 +99.0 28.43 +100.0 10.31 +101.0 9.88 +126.0 8.1 +127.0 4.51 +128.0 3.3 +133.0 4.08 +134.0 6.58 +135.0 2.96 +136.0 4.15 +161.0 3.31 +162.0 99.99 +163.0 8.57 +164.0 60.06 +165.0 4.43 +166.0 9.68 + |
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| diff -r f9c4f477ae91 -r e1ee139b279a test-data/split/chunk-size/chunk_2.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/chunk-size/chunk_2.msp Thu Apr 27 12:02:05 2023 +0000 |
| [ |
| @@ -0,0 +1,181 @@ +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 +SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H +SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336033 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 195.92495 +NUM PEAKS: 65 +51.0 2.58 +53.0 14.73 +59.0 2.03 +60.0 12.75 +61.0 30.62 +62.0 36.79 +63.0 19.11 +64.0 2.15 +65.0 5.23 +66.0 13.42 +67.0 7.46 +69.0 2.46 +71.0 6.55 +72.0 13.85 +73.0 16.02 +74.0 7.55 +75.0 4.47 +79.0 2.34 +80.0 8.06 +81.0 5.21 +82.0 3.22 +83.0 7.1 +84.0 6.05 +85.0 6.38 +86.0 2.53 +87.0 3.44 +89.0 1.93 +95.0 3.8 +96.0 33.63 +97.0 67.27 +98.0 25.02 +99.0 31.7 +100.0 5.86 +106.0 2.03 +107.0 8.66 +108.0 3.94 +109.0 6.55 +131.0 12.51 +132.0 48.06 +133.0 32.0 +134.0 33.42 +135.0 18.37 +136.0 6.55 +137.0 2.96 +149.0 6.48 +151.0 3.39 +160.0 10.69 +161.0 4.76 +162.0 10.76 +163.0 3.58 +164.0 3.61 +167.0 4.06 +169.0 3.89 +177.0 4.76 +179.0 2.94 +192.0 6.69 +194.0 4.64 +195.0 6.79 +196.0 99.99 +197.0 11.45 +198.0 92.58 +199.0 7.82 +200.0 29.54 +201.0 2.08 +202.0 3.15 + +SYNONYM: 2,4,6-TRICHLOROPHENOL +DB#: JP000010 +INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N +MW: 195.924947756 +FORMULA: C6H3Cl3O +ACCESSION: JP000010 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H +SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 195.92495 +NUM PEAKS: 66 +53.0 14.63 +55.0 2.49 +57.0 2.2 +60.0 12.21 +61.0 32.06 +62.0 42.22 +63.0 36.9 +64.0 4.32 +65.0 8.43 +66.0 23.0 +67.0 12.65 +68.0 2.71 +71.0 6.78 +72.0 13.68 +73.0 17.64 +74.0 8.84 +75.0 5.57 +80.0 9.94 +81.0 8.84 +82.0 4.21 +83.0 8.62 +84.0 6.16 +85.0 5.83 +87.0 3.92 +89.0 2.2 +90.0 2.89 +91.0 2.09 +95.0 4.84 +96.0 34.11 +97.0 70.76 +98.0 39.72 +99.0 38.18 +100.0 10.63 +101.0 2.64 +106.0 2.45 +107.0 9.09 +108.0 3.77 +109.0 7.22 +111.0 2.23 +125.0 3.44 +126.0 8.91 +127.0 2.05 +128.0 3.52 +131.0 18.48 +132.0 57.96 +133.0 22.12 +134.0 40.71 +135.0 10.45 +136.0 7.81 +160.0 31.84 +161.0 5.2 +162.0 50.47 +163.0 5.2 +164.0 22.81 +166.0 5.57 +167.0 4.1 +168.0 2.56 +169.0 3.63 +195.0 3.59 +196.0 99.99 +197.0 9.68 +198.0 91.34 +199.0 7.07 +200.0 28.42 +201.0 2.09 +202.0 3.04 + |
| b |
| diff -r f9c4f477ae91 -r e1ee139b279a test-data/split/num-chunks/chunk_0.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/num-chunks/chunk_0.msp Thu Apr 27 12:02:05 2023 +0000 |
| [ |
| b'@@ -0,0 +1,371 @@\n+SYNONYM: 1-NITROPYRENE\n+DB#: JP000001\n+INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N\n+MW: 247.063328528\n+FORMULA: C16H9NO2\n+ACCESSION: JP000001\n+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH\n+LICENSE: CC BY-NC-SA\n+INSTRUMENT: VARIAN MAT-44\n+SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1\n+INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H\n+SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O\n+INSTRUMENT_TYPE: EI-B\n+MS_LEVEL: MS1\n+IONIZATION_ENERGY: 70 eV\n+ION_TYPE: [M]+*\n+IONIZATION_MODE: positive\n+LAST_AUTO-CURATION: 1495210335755\n+MOLECULAR_FORMULA: C16H9NO2\n+TOTAL_EXACT_MASS: 247.063328528\n+COMPOUND_NAME: 1-NITROPYRENE\n+PRECURSOR_MZ: 0.0\n+PARENT_MASS: 247.06333\n+NUM PEAKS: 75\n+51.0 2.66\n+55.0 8.0\n+57.0 7.33\n+58.0 1.33\n+59.0 1.33\n+60.0 14.0\n+61.0 1.33\n+62.0 3.33\n+63.0 3.33\n+66.0 1.33\n+68.0 8.66\n+70.0 2.0\n+72.0 5.33\n+73.0 7.33\n+74.0 3.33\n+75.0 2.66\n+76.0 2.0\n+78.0 1.33\n+80.0 4.0\n+81.0 2.0\n+82.0 1.33\n+83.0 3.33\n+86.0 12.66\n+87.0 8.66\n+92.0 2.0\n+93.0 10.0\n+94.0 6.0\n+98.0 14.66\n+99.0 83.33\n+100.0 60.66\n+104.0 4.0\n+107.0 1.33\n+108.0 1.33\n+110.0 3.33\n+112.0 1.33\n+113.0 1.33\n+115.0 1.33\n+116.0 1.33\n+120.0 1.33\n+122.0 4.0\n+123.0 2.66\n+124.0 2.66\n+125.0 2.0\n+126.0 1.33\n+134.0 1.33\n+135.0 2.0\n+137.0 1.33\n+147.0 1.33\n+149.0 2.0\n+150.0 4.66\n+151.0 3.33\n+159.0 2.0\n+162.0 2.0\n+163.0 2.66\n+173.0 2.0\n+174.0 8.66\n+175.0 4.66\n+177.0 2.0\n+187.0 5.33\n+188.0 4.66\n+189.0 56.66\n+190.0 12.0\n+191.0 16.66\n+198.0 10.66\n+199.0 9.33\n+200.0 72.66\n+201.0 99.99\n+202.0 16.0\n+203.0 1.33\n+207.0 1.33\n+214.0 1.33\n+217.0 25.33\n+218.0 5.33\n+247.0 52.66\n+248.0 10.16\n+\n+SYNONYM: 3,4-DICHLOROPHENOL\n+DB#: JP000003\n+INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N\n+MW: 161.963920108\n+FORMULA: C6H4Cl2O\n+ACCESSION: JP000003\n+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH\n+LICENSE: CC BY-NC-SA\n+INSTRUMENT: VARIAN MAT-44\n+SMILES: Oc(c1)cc(Cl)c(Cl)c1\n+INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H\n+SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]\n+INSTRUMENT_TYPE: EI-B\n+MS_LEVEL: MS1\n+IONIZATION_ENERGY: 70 eV\n+ION_TYPE: [M]+*\n+IONIZATION_MODE: positive\n+LAST_AUTO-CURATION: 1495210335820\n+MOLECULAR_FORMULA: C6H4Cl2O\n+TOTAL_EXACT_MASS: 161.963920108\n+COMPOUND_NAME: 3,4-DICHLOROPHENOL\n+PRECURSOR_MZ: 0.0\n+PARENT_MASS: 161.96392\n+NUM PEAKS: 36\n+51.0 2.25\n+53.0 6.4\n+60.0 4.13\n+61.0 9.78\n+62.0 20.36\n+63.0 32.41\n+64.0 5.58\n+71.0 2.16\n+72.0 8.31\n+73.0 13.57\n+74.0 6.23\n+75.0 5.23\n+81.0 8.28\n+82.0 5.27\n+83.0 2.81\n+91.0 2.06\n+97.0 6.25\n+98.0 25.55\n+99.0 33.74\n+100.0 9.84\n+101.0 12.32\n+107.0 2.31\n+109.0 2.08\n+126.0 7.67\n+127.0 3.67\n+128.0 2.81\n+133.0 5.09\n+134.0 7.44\n+135.0 3.61\n+136.0 4.75\n+161.0 3.6\n+162.0 99.99\n+163.0 8.7\n+164.0 62.28\n+165.0 4.54\n+166.0 9.78\n+\n+SYNONYM: 2,6-DICHLOROPHENOL\n+DB#: JP000005\n+INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N\n+MW: 161.963920108\n+FORMULA: C6H4Cl2O\n+ACCESSION: JP000005\n+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH\n+LICENSE: CC BY-NC-SA\n+INSTRUMENT: VARIAN MAT-44\n+SMILES: Clc(c1)c(O)c(Cl)cc1\n+INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H\n+SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl\n+INSTRUMENT_TYPE: EI-B\n+MS_LEVEL: MS1\n+IONIZATION_ENERGY: 70 eV\n+ION_TYPE: [M]+*\n+IONIZATION_MODE: positive\n+LAST_AU'..b' C6H4Cl2O\n+TOTAL_EXACT_MASS: 161.963920108\n+COMPOUND_NAME: 2,6-DICHLOROPHENOL\n+PRECURSOR_MZ: 0.0\n+PARENT_MASS: 161.96392\n+NUM PEAKS: 33\n+53.0 7.25\n+60.0 3.0\n+61.0 8.88\n+62.0 17.84\n+63.0 70.92\n+64.0 8.02\n+65.0 2.01\n+72.0 5.48\n+73.0 12.35\n+74.0 4.63\n+75.0 4.81\n+81.0 6.73\n+82.0 4.37\n+83.0 2.09\n+91.0 3.83\n+97.0 7.27\n+98.0 34.04\n+99.0 15.04\n+100.0 13.17\n+101.0 4.37\n+107.0 2.61\n+125.0 2.01\n+126.0 33.42\n+127.0 3.34\n+128.0 11.41\n+133.0 3.34\n+135.0 2.17\n+161.0 2.35\n+162.0 99.99\n+163.0 8.23\n+164.0 63.43\n+165.0 4.35\n+166.0 9.91\n+\n+SYNONYM: 2,4-DICHLOROPHENOL\n+DB#: JP000007\n+INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N\n+MW: 161.963920108\n+FORMULA: C6H4Cl2O\n+ACCESSION: JP000007\n+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH\n+LICENSE: CC BY-NC-SA\n+INSTRUMENT: VARIAN MAT-44\n+SMILES: Oc(c1)c(Cl)cc(Cl)c1\n+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H\n+SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl\n+INSTRUMENT_TYPE: EI-B\n+MS_LEVEL: MS1\n+IONIZATION_ENERGY: 70 eV\n+ION_TYPE: [M]+*\n+IONIZATION_MODE: positive\n+LAST_AUTO-CURATION: 1495210335864\n+MOLECULAR_FORMULA: C6H4Cl2O\n+TOTAL_EXACT_MASS: 161.963920108\n+COMPOUND_NAME: 2,4-DICHLOROPHENOL\n+PRECURSOR_MZ: 0.0\n+PARENT_MASS: 161.96392\n+NUM PEAKS: 37\n+51.0 3.07\n+53.0 12.34\n+60.0 6.21\n+61.0 19.31\n+62.0 35.08\n+63.0 99.99\n+64.0 10.24\n+66.0 2.25\n+71.0 3.05\n+72.0 10.59\n+73.0 19.52\n+74.0 8.59\n+75.0 6.44\n+81.0 6.82\n+82.0 4.45\n+83.0 2.77\n+84.0 2.03\n+91.0 2.34\n+96.0 3.78\n+97.0 31.79\n+98.0 38.03\n+99.0 21.59\n+100.0 13.06\n+101.0 4.67\n+125.0 4.82\n+126.0 20.32\n+127.0 3.76\n+128.0 7.38\n+133.0 4.02\n+134.0 2.72\n+135.0 2.64\n+161.0 19.22\n+162.0 94.19\n+163.0 15.34\n+164.0 55.32\n+165.0 5.54\n+166.0 9.19\n+\n+SYNONYM: 2,4,5-TRICHLOROPHENOL\n+DB#: JP000009\n+INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N\n+MW: 195.924947756\n+FORMULA: C6H3Cl3O\n+ACCESSION: JP000009\n+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH\n+LICENSE: CC BY-NC-SA\n+INSTRUMENT: VARIAN MAT-44\n+SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1\n+INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H\n+SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl\n+INSTRUMENT_TYPE: EI-B\n+MS_LEVEL: MS1\n+IONIZATION_ENERGY: 70 eV\n+ION_TYPE: [M]+*\n+IONIZATION_MODE: positive\n+LAST_AUTO-CURATION: 1495210336033\n+MOLECULAR_FORMULA: C6H3Cl3O\n+TOTAL_EXACT_MASS: 195.924947756\n+COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL\n+PRECURSOR_MZ: 0.0\n+PARENT_MASS: 195.92495\n+NUM PEAKS: 65\n+51.0 2.58\n+53.0 14.73\n+59.0 2.03\n+60.0 12.75\n+61.0 30.62\n+62.0 36.79\n+63.0 19.11\n+64.0 2.15\n+65.0 5.23\n+66.0 13.42\n+67.0 7.46\n+69.0 2.46\n+71.0 6.55\n+72.0 13.85\n+73.0 16.02\n+74.0 7.55\n+75.0 4.47\n+79.0 2.34\n+80.0 8.06\n+81.0 5.21\n+82.0 3.22\n+83.0 7.1\n+84.0 6.05\n+85.0 6.38\n+86.0 2.53\n+87.0 3.44\n+89.0 1.93\n+95.0 3.8\n+96.0 33.63\n+97.0 67.27\n+98.0 25.02\n+99.0 31.7\n+100.0 5.86\n+106.0 2.03\n+107.0 8.66\n+108.0 3.94\n+109.0 6.55\n+131.0 12.51\n+132.0 48.06\n+133.0 32.0\n+134.0 33.42\n+135.0 18.37\n+136.0 6.55\n+137.0 2.96\n+149.0 6.48\n+151.0 3.39\n+160.0 10.69\n+161.0 4.76\n+162.0 10.76\n+163.0 3.58\n+164.0 3.61\n+167.0 4.06\n+169.0 3.89\n+177.0 4.76\n+179.0 2.94\n+192.0 6.69\n+194.0 4.64\n+195.0 6.79\n+196.0 99.99\n+197.0 11.45\n+198.0 92.58\n+199.0 7.82\n+200.0 29.54\n+201.0 2.08\n+202.0 3.15\n+\n' |
| b |
| diff -r f9c4f477ae91 -r e1ee139b279a test-data/split/num-chunks/chunk_1.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/num-chunks/chunk_1.msp Thu Apr 27 12:02:05 2023 +0000 |
| [ |
| b'@@ -0,0 +1,373 @@\n+SYNONYM: 2,4-DINITROPHENOL\n+DB#: JP000002\n+INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N\n+MW: 184.01202122799998\n+FORMULA: C6H4N2O5\n+ACCESSION: JP000002\n+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH\n+LICENSE: CC BY-NC-SA\n+INSTRUMENT: VARIAN MAT-44\n+SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1\n+INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H\n+SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O\n+INSTRUMENT_TYPE: EI-B\n+MS_LEVEL: MS1\n+IONIZATION_ENERGY: 70 eV\n+ION_TYPE: [M]+*\n+IONIZATION_MODE: positive\n+LAST_AUTO-CURATION: 1495210335764\n+MOLECULAR_FORMULA: C6H4N2O5\n+TOTAL_EXACT_MASS: 184.01202122799998\n+COMPOUND_NAME: 2,4-DINITROPHENOL\n+PRECURSOR_MZ: 0.0\n+PARENT_MASS: 184.01202\n+NUM PEAKS: 64\n+51.0 27.22\n+52.0 19.9\n+53.0 61.8\n+54.0 6.76\n+55.0 13.95\n+56.0 3.86\n+57.0 11.52\n+60.0 6.43\n+61.0 13.38\n+62.0 36.19\n+63.0 61.37\n+64.0 26.2\n+65.0 6.74\n+66.0 5.1\n+67.0 7.43\n+68.0 10.32\n+69.0 29.16\n+70.0 5.53\n+71.0 6.11\n+73.0 4.14\n+74.0 3.92\n+75.0 3.49\n+76.0 4.33\n+77.0 6.21\n+78.0 5.1\n+79.0 35.07\n+80.0 9.85\n+81.0 16.0\n+82.0 5.37\n+83.0 6.13\n+84.0 2.96\n+85.0 3.0\n+90.0 12.01\n+91.0 53.25\n+92.0 28.32\n+93.0 18.25\n+94.0 3.51\n+95.0 6.41\n+96.0 5.43\n+97.0 5.12\n+98.0 2.43\n+105.0 3.76\n+106.0 6.35\n+107.0 38.97\n+108.0 7.11\n+109.0 3.98\n+111.0 2.63\n+120.0 2.12\n+121.0 4.45\n+122.0 4.0\n+123.0 3.14\n+126.0 2.12\n+136.0 2.77\n+137.0 3.14\n+138.0 3.55\n+149.0 4.12\n+153.0 4.02\n+154.0 39.3\n+155.0 3.16\n+168.0 3.29\n+183.0 3.26\n+184.0 99.99\n+185.0 8.17\n+186.0 1.34\n+\n+SYNONYM: 2,5-DICHLOROPHENOL\n+DB#: JP000004\n+INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N\n+MW: 161.963920108\n+FORMULA: C6H4Cl2O\n+ACCESSION: JP000004\n+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH\n+LICENSE: CC BY-NC-SA\n+INSTRUMENT: VARIAN MAT-44\n+SMILES: Oc(c1)c(Cl)ccc(Cl)1\n+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H\n+SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl\n+INSTRUMENT_TYPE: EI-B\n+MS_LEVEL: MS1\n+IONIZATION_ENERGY: 70 eV\n+ION_TYPE: [M]+*\n+IONIZATION_MODE: positive\n+LAST_AUTO-CURATION: 1495210335825\n+MOLECULAR_FORMULA: C6H4Cl2O\n+TOTAL_EXACT_MASS: 161.963920108\n+COMPOUND_NAME: 2,5-DICHLOROPHENOL\n+PRECURSOR_MZ: 0.0\n+PARENT_MASS: 161.96392\n+NUM PEAKS: 44\n+51.0 5.05\n+52.0 2.29\n+53.0 22.87\n+59.0 3.69\n+60.0 16.58\n+61.0 33.26\n+62.0 62.1\n+63.0 99.99\n+64.0 11.61\n+65.0 2.73\n+66.0 4.11\n+71.0 2.98\n+72.0 12.03\n+73.0 32.28\n+74.0 12.69\n+75.0 11.42\n+81.0 6.65\n+82.0 4.64\n+83.0 3.82\n+84.0 3.02\n+85.0 2.81\n+87.0 2.86\n+89.0 2.17\n+90.0 2.05\n+91.0 6.28\n+96.0 3.57\n+97.0 15.64\n+98.0 39.0\n+99.0 33.72\n+100.0 13.84\n+101.0 10.87\n+126.0 9.01\n+127.0 3.11\n+128.0 3.25\n+133.0 6.28\n+134.0 4.28\n+135.0 4.21\n+136.0 2.59\n+161.0 11.74\n+162.0 89.04\n+163.0 12.37\n+164.0 52.89\n+165.0 4.62\n+166.0 8.78\n+\n+SYNONYM: 2,3-DICHLOROPHENOL\n+DB#: JP000006\n+INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N\n+MW: 161.963920108\n+FORMULA: C6H4Cl2O\n+ACCESSION: JP000006\n+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH\n+LICENSE: CC BY-NC-SA\n+INSTRUMENT: VARIAN MAT-44\n+SMILES: Oc(c1)c(Cl)c(Cl)cc1\n+INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H\n+SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl\n+INSTRUMENT_TYPE: EI-B\n+MS_LEVEL: MS1\n+IONIZATION_ENERGY: 70 eV\n+ION_TYPE: [M]+*\n+IONIZATION_MODE: positive\n+LAST_AUTO-CURATION: 1495210335870\n+MOLECULAR_FORMULA: C6H4Cl2O\n+TOTAL_EXACT_MASS: 161'..b'URSOR_MZ: 0.0\n+PARENT_MASS: 161.96392\n+NUM PEAKS: 42\n+51.0 4.43\n+53.0 10.39\n+60.0 9.21\n+61.0 24.93\n+62.0 43.19\n+63.0 99.99\n+64.0 12.57\n+65.0 4.81\n+66.0 3.39\n+71.0 3.67\n+72.0 15.34\n+73.0 25.07\n+74.0 11.84\n+75.0 8.79\n+81.0 4.78\n+82.0 3.25\n+83.0 2.63\n+84.0 3.87\n+85.0 2.49\n+87.0 5.09\n+89.0 2.21\n+91.0 6.02\n+96.0 3.11\n+97.0 12.05\n+98.0 35.88\n+99.0 22.09\n+100.0 13.5\n+101.0 6.26\n+107.0 3.33\n+109.0 2.73\n+125.0 3.11\n+126.0 59.16\n+127.0 5.61\n+128.0 19.32\n+133.0 5.33\n+135.0 2.84\n+161.0 2.52\n+162.0 68.96\n+163.0 6.51\n+164.0 51.64\n+165.0 2.9\n+166.0 7.58\n+\n+SYNONYM: 3,5-DICHLOROPHENOL\n+DB#: JP000008\n+INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N\n+MW: 161.963920108\n+FORMULA: C6H4Cl2O\n+ACCESSION: JP000008\n+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH\n+LICENSE: CC BY-NC-SA\n+INSTRUMENT: VARIAN MAT-44\n+SMILES: Oc(c1)cc(Cl)cc(Cl)1\n+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H\n+SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]\n+INSTRUMENT_TYPE: EI-B\n+MS_LEVEL: MS1\n+IONIZATION_ENERGY: 70 eV\n+ION_TYPE: [M]+*\n+IONIZATION_MODE: positive\n+LAST_AUTO-CURATION: 1495210336053\n+MOLECULAR_FORMULA: C6H4Cl2O\n+TOTAL_EXACT_MASS: 161.963920108\n+COMPOUND_NAME: 3,5-DICHLOROPHENOL\n+PRECURSOR_MZ: 0.0\n+PARENT_MASS: 161.96392\n+NUM PEAKS: 32\n+51.0 1.24\n+53.0 4.19\n+60.0 3.61\n+61.0 8.59\n+62.0 16.38\n+63.0 31.53\n+64.0 4.94\n+72.0 4.88\n+73.0 10.01\n+74.0 4.53\n+75.0 3.92\n+81.0 6.85\n+82.0 4.37\n+83.0 2.46\n+97.0 7.3\n+98.0 27.86\n+99.0 28.43\n+100.0 10.31\n+101.0 9.88\n+126.0 8.1\n+127.0 4.51\n+128.0 3.3\n+133.0 4.08\n+134.0 6.58\n+135.0 2.96\n+136.0 4.15\n+161.0 3.31\n+162.0 99.99\n+163.0 8.57\n+164.0 60.06\n+165.0 4.43\n+166.0 9.68\n+\n+SYNONYM: 2,4,6-TRICHLOROPHENOL\n+DB#: JP000010\n+INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N\n+MW: 195.924947756\n+FORMULA: C6H3Cl3O\n+ACCESSION: JP000010\n+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH\n+LICENSE: CC BY-NC-SA\n+INSTRUMENT: VARIAN MAT-44\n+SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1\n+INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H\n+SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl\n+INSTRUMENT_TYPE: EI-B\n+MS_LEVEL: MS1\n+IONIZATION_ENERGY: 70 eV\n+ION_TYPE: [M]+*\n+IONIZATION_MODE: positive\n+LAST_AUTO-CURATION: 1495210336053\n+MOLECULAR_FORMULA: C6H3Cl3O\n+TOTAL_EXACT_MASS: 195.924947756\n+COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL\n+PRECURSOR_MZ: 0.0\n+PARENT_MASS: 195.92495\n+NUM PEAKS: 66\n+53.0 14.63\n+55.0 2.49\n+57.0 2.2\n+60.0 12.21\n+61.0 32.06\n+62.0 42.22\n+63.0 36.9\n+64.0 4.32\n+65.0 8.43\n+66.0 23.0\n+67.0 12.65\n+68.0 2.71\n+71.0 6.78\n+72.0 13.68\n+73.0 17.64\n+74.0 8.84\n+75.0 5.57\n+80.0 9.94\n+81.0 8.84\n+82.0 4.21\n+83.0 8.62\n+84.0 6.16\n+85.0 5.83\n+87.0 3.92\n+89.0 2.2\n+90.0 2.89\n+91.0 2.09\n+95.0 4.84\n+96.0 34.11\n+97.0 70.76\n+98.0 39.72\n+99.0 38.18\n+100.0 10.63\n+101.0 2.64\n+106.0 2.45\n+107.0 9.09\n+108.0 3.77\n+109.0 7.22\n+111.0 2.23\n+125.0 3.44\n+126.0 8.91\n+127.0 2.05\n+128.0 3.52\n+131.0 18.48\n+132.0 57.96\n+133.0 22.12\n+134.0 40.71\n+135.0 10.45\n+136.0 7.81\n+160.0 31.84\n+161.0 5.2\n+162.0 50.47\n+163.0 5.2\n+164.0 22.81\n+166.0 5.57\n+167.0 4.1\n+168.0 2.56\n+169.0 3.63\n+195.0 3.59\n+196.0 99.99\n+197.0 9.68\n+198.0 91.34\n+199.0 7.07\n+200.0 28.42\n+201.0 2.09\n+202.0 3.04\n+\n' |
| b |
| diff -r f9c4f477ae91 -r e1ee139b279a test-data/split/one-per-file/1NITROPYRENE.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/1NITROPYRENE.msp Thu Apr 27 12:02:05 2023 +0000 |
| [ |
| @@ -0,0 +1,100 @@ +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 +SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1 +INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H +SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335755 +MOLECULAR_FORMULA: C16H9NO2 +TOTAL_EXACT_MASS: 247.063328528 +COMPOUND_NAME: 1-NITROPYRENE +PRECURSOR_MZ: 0 +PARENT_MASS: 247.06333 +NUM PEAKS: 75 +51.0 2.66 +55.0 8.0 +57.0 7.33 +58.0 1.33 +59.0 1.33 +60.0 14.0 +61.0 1.33 +62.0 3.33 +63.0 3.33 +66.0 1.33 +68.0 8.66 +70.0 2.0 +72.0 5.33 +73.0 7.33 +74.0 3.33 +75.0 2.66 +76.0 2.0 +78.0 1.33 +80.0 4.0 +81.0 2.0 +82.0 1.33 +83.0 3.33 +86.0 12.66 +87.0 8.66 +92.0 2.0 +93.0 10.0 +94.0 6.0 +98.0 14.66 +99.0 83.33 +100.0 60.66 +104.0 4.0 +107.0 1.33 +108.0 1.33 +110.0 3.33 +112.0 1.33 +113.0 1.33 +115.0 1.33 +116.0 1.33 +120.0 1.33 +122.0 4.0 +123.0 2.66 +124.0 2.66 +125.0 2.0 +126.0 1.33 +134.0 1.33 +135.0 2.0 +137.0 1.33 +147.0 1.33 +149.0 2.0 +150.0 4.66 +151.0 3.33 +159.0 2.0 +162.0 2.0 +163.0 2.66 +173.0 2.0 +174.0 8.66 +175.0 4.66 +177.0 2.0 +187.0 5.33 +188.0 4.66 +189.0 56.66 +190.0 12.0 +191.0 16.66 +198.0 10.66 +199.0 9.33 +200.0 72.66 +201.0 99.99 +202.0 16.0 +203.0 1.33 +207.0 1.33 +214.0 1.33 +217.0 25.33 +218.0 5.33 +247.0 52.66 +248.0 10.16 + |
| b |
| diff -r f9c4f477ae91 -r e1ee139b279a test-data/split/one-per-file/23DICHLOROPHENOL.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/23DICHLOROPHENOL.msp Thu Apr 27 12:02:05 2023 +0000 |
| [ |
| @@ -0,0 +1,67 @@ +SYNONYM: 2,3-DICHLOROPHENOL +DB#: JP000006 +INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000006 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H +SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335870 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,3-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 42 +51.0 4.43 +53.0 10.39 +60.0 9.21 +61.0 24.93 +62.0 43.19 +63.0 99.99 +64.0 12.57 +65.0 4.81 +66.0 3.39 +71.0 3.67 +72.0 15.34 +73.0 25.07 +74.0 11.84 +75.0 8.79 +81.0 4.78 +82.0 3.25 +83.0 2.63 +84.0 3.87 +85.0 2.49 +87.0 5.09 +89.0 2.21 +91.0 6.02 +96.0 3.11 +97.0 12.05 +98.0 35.88 +99.0 22.09 +100.0 13.5 +101.0 6.26 +107.0 3.33 +109.0 2.73 +125.0 3.11 +126.0 59.16 +127.0 5.61 +128.0 19.32 +133.0 5.33 +135.0 2.84 +161.0 2.52 +162.0 68.96 +163.0 6.51 +164.0 51.64 +165.0 2.9 +166.0 7.58 + |
| b |
| diff -r f9c4f477ae91 -r e1ee139b279a test-data/split/one-per-file/245TRICHLOROPHENOL.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/245TRICHLOROPHENOL.msp Thu Apr 27 12:02:05 2023 +0000 |
| [ |
| @@ -0,0 +1,90 @@ +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 +SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H +SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336033 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 195.92495 +NUM PEAKS: 65 +51.0 2.58 +53.0 14.73 +59.0 2.03 +60.0 12.75 +61.0 30.62 +62.0 36.79 +63.0 19.11 +64.0 2.15 +65.0 5.23 +66.0 13.42 +67.0 7.46 +69.0 2.46 +71.0 6.55 +72.0 13.85 +73.0 16.02 +74.0 7.55 +75.0 4.47 +79.0 2.34 +80.0 8.06 +81.0 5.21 +82.0 3.22 +83.0 7.1 +84.0 6.05 +85.0 6.38 +86.0 2.53 +87.0 3.44 +89.0 1.93 +95.0 3.8 +96.0 33.63 +97.0 67.27 +98.0 25.02 +99.0 31.7 +100.0 5.86 +106.0 2.03 +107.0 8.66 +108.0 3.94 +109.0 6.55 +131.0 12.51 +132.0 48.06 +133.0 32.0 +134.0 33.42 +135.0 18.37 +136.0 6.55 +137.0 2.96 +149.0 6.48 +151.0 3.39 +160.0 10.69 +161.0 4.76 +162.0 10.76 +163.0 3.58 +164.0 3.61 +167.0 4.06 +169.0 3.89 +177.0 4.76 +179.0 2.94 +192.0 6.69 +194.0 4.64 +195.0 6.79 +196.0 99.99 +197.0 11.45 +198.0 92.58 +199.0 7.82 +200.0 29.54 +201.0 2.08 +202.0 3.15 + |
| b |
| diff -r f9c4f477ae91 -r e1ee139b279a test-data/split/one-per-file/246TRICHLOROPHENOL.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/246TRICHLOROPHENOL.msp Thu Apr 27 12:02:05 2023 +0000 |
| [ |
| @@ -0,0 +1,91 @@ +SYNONYM: 2,4,6-TRICHLOROPHENOL +DB#: JP000010 +INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N +MW: 195.924947756 +FORMULA: C6H3Cl3O +ACCESSION: JP000010 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H +SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 195.92495 +NUM PEAKS: 66 +53.0 14.63 +55.0 2.49 +57.0 2.2 +60.0 12.21 +61.0 32.06 +62.0 42.22 +63.0 36.9 +64.0 4.32 +65.0 8.43 +66.0 23.0 +67.0 12.65 +68.0 2.71 +71.0 6.78 +72.0 13.68 +73.0 17.64 +74.0 8.84 +75.0 5.57 +80.0 9.94 +81.0 8.84 +82.0 4.21 +83.0 8.62 +84.0 6.16 +85.0 5.83 +87.0 3.92 +89.0 2.2 +90.0 2.89 +91.0 2.09 +95.0 4.84 +96.0 34.11 +97.0 70.76 +98.0 39.72 +99.0 38.18 +100.0 10.63 +101.0 2.64 +106.0 2.45 +107.0 9.09 +108.0 3.77 +109.0 7.22 +111.0 2.23 +125.0 3.44 +126.0 8.91 +127.0 2.05 +128.0 3.52 +131.0 18.48 +132.0 57.96 +133.0 22.12 +134.0 40.71 +135.0 10.45 +136.0 7.81 +160.0 31.84 +161.0 5.2 +162.0 50.47 +163.0 5.2 +164.0 22.81 +166.0 5.57 +167.0 4.1 +168.0 2.56 +169.0 3.63 +195.0 3.59 +196.0 99.99 +197.0 9.68 +198.0 91.34 +199.0 7.07 +200.0 28.42 +201.0 2.09 +202.0 3.04 + |
| b |
| diff -r f9c4f477ae91 -r e1ee139b279a test-data/split/one-per-file/24DICHLOROPHENOL.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/24DICHLOROPHENOL.msp Thu Apr 27 12:02:05 2023 +0000 |
| [ |
| @@ -0,0 +1,62 @@ +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 +SMILES: Oc(c1)c(Cl)cc(Cl)c1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335864 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,4-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 37 +51.0 3.07 +53.0 12.34 +60.0 6.21 +61.0 19.31 +62.0 35.08 +63.0 99.99 +64.0 10.24 +66.0 2.25 +71.0 3.05 +72.0 10.59 +73.0 19.52 +74.0 8.59 +75.0 6.44 +81.0 6.82 +82.0 4.45 +83.0 2.77 +84.0 2.03 +91.0 2.34 +96.0 3.78 +97.0 31.79 +98.0 38.03 +99.0 21.59 +100.0 13.06 +101.0 4.67 +125.0 4.82 +126.0 20.32 +127.0 3.76 +128.0 7.38 +133.0 4.02 +134.0 2.72 +135.0 2.64 +161.0 19.22 +162.0 94.19 +163.0 15.34 +164.0 55.32 +165.0 5.54 +166.0 9.19 + |
| b |
| diff -r f9c4f477ae91 -r e1ee139b279a test-data/split/one-per-file/24DINITROPHENOL.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/24DINITROPHENOL.msp Thu Apr 27 12:02:05 2023 +0000 |
| [ |
| @@ -0,0 +1,89 @@ +SYNONYM: 2,4-DINITROPHENOL +DB#: JP000002 +INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N +MW: 184.01202122799998 +FORMULA: C6H4N2O5 +ACCESSION: JP000002 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1 +INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335764 +MOLECULAR_FORMULA: C6H4N2O5 +TOTAL_EXACT_MASS: 184.01202122799998 +COMPOUND_NAME: 2,4-DINITROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 184.01202 +NUM PEAKS: 64 +51.0 27.22 +52.0 19.9 +53.0 61.8 +54.0 6.76 +55.0 13.95 +56.0 3.86 +57.0 11.52 +60.0 6.43 +61.0 13.38 +62.0 36.19 +63.0 61.37 +64.0 26.2 +65.0 6.74 +66.0 5.1 +67.0 7.43 +68.0 10.32 +69.0 29.16 +70.0 5.53 +71.0 6.11 +73.0 4.14 +74.0 3.92 +75.0 3.49 +76.0 4.33 +77.0 6.21 +78.0 5.1 +79.0 35.07 +80.0 9.85 +81.0 16.0 +82.0 5.37 +83.0 6.13 +84.0 2.96 +85.0 3.0 +90.0 12.01 +91.0 53.25 +92.0 28.32 +93.0 18.25 +94.0 3.51 +95.0 6.41 +96.0 5.43 +97.0 5.12 +98.0 2.43 +105.0 3.76 +106.0 6.35 +107.0 38.97 +108.0 7.11 +109.0 3.98 +111.0 2.63 +120.0 2.12 +121.0 4.45 +122.0 4.0 +123.0 3.14 +126.0 2.12 +136.0 2.77 +137.0 3.14 +138.0 3.55 +149.0 4.12 +153.0 4.02 +154.0 39.3 +155.0 3.16 +168.0 3.29 +183.0 3.26 +184.0 99.99 +185.0 8.17 +186.0 1.34 + |
| b |
| diff -r f9c4f477ae91 -r e1ee139b279a test-data/split/one-per-file/25DICHLOROPHENOL.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/25DICHLOROPHENOL.msp Thu Apr 27 12:02:05 2023 +0000 |
| [ |
| @@ -0,0 +1,69 @@ +SYNONYM: 2,5-DICHLOROPHENOL +DB#: JP000004 +INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000004 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)ccc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335825 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,5-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 44 +51.0 5.05 +52.0 2.29 +53.0 22.87 +59.0 3.69 +60.0 16.58 +61.0 33.26 +62.0 62.1 +63.0 99.99 +64.0 11.61 +65.0 2.73 +66.0 4.11 +71.0 2.98 +72.0 12.03 +73.0 32.28 +74.0 12.69 +75.0 11.42 +81.0 6.65 +82.0 4.64 +83.0 3.82 +84.0 3.02 +85.0 2.81 +87.0 2.86 +89.0 2.17 +90.0 2.05 +91.0 6.28 +96.0 3.57 +97.0 15.64 +98.0 39.0 +99.0 33.72 +100.0 13.84 +101.0 10.87 +126.0 9.01 +127.0 3.11 +128.0 3.25 +133.0 6.28 +134.0 4.28 +135.0 4.21 +136.0 2.59 +161.0 11.74 +162.0 89.04 +163.0 12.37 +164.0 52.89 +165.0 4.62 +166.0 8.78 + |
| b |
| diff -r f9c4f477ae91 -r e1ee139b279a test-data/split/one-per-file/26DICHLOROPHENOL.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/26DICHLOROPHENOL.msp Thu Apr 27 12:02:05 2023 +0000 |
| [ |
| @@ -0,0 +1,58 @@ +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 +SMILES: Clc(c1)c(O)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H +SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335848 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,6-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 33 +53.0 7.25 +60.0 3.0 +61.0 8.88 +62.0 17.84 +63.0 70.92 +64.0 8.02 +65.0 2.01 +72.0 5.48 +73.0 12.35 +74.0 4.63 +75.0 4.81 +81.0 6.73 +82.0 4.37 +83.0 2.09 +91.0 3.83 +97.0 7.27 +98.0 34.04 +99.0 15.04 +100.0 13.17 +101.0 4.37 +107.0 2.61 +125.0 2.01 +126.0 33.42 +127.0 3.34 +128.0 11.41 +133.0 3.34 +135.0 2.17 +161.0 2.35 +162.0 99.99 +163.0 8.23 +164.0 63.43 +165.0 4.35 +166.0 9.91 + |
| b |
| diff -r f9c4f477ae91 -r e1ee139b279a test-data/split/one-per-file/34DICHLOROPHENOL.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/34DICHLOROPHENOL.msp Thu Apr 27 12:02:05 2023 +0000 |
| [ |
| @@ -0,0 +1,61 @@ +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 +SMILES: Oc(c1)cc(Cl)c(Cl)c1 +INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335820 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,4-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 36 +51.0 2.25 +53.0 6.4 +60.0 4.13 +61.0 9.78 +62.0 20.36 +63.0 32.41 +64.0 5.58 +71.0 2.16 +72.0 8.31 +73.0 13.57 +74.0 6.23 +75.0 5.23 +81.0 8.28 +82.0 5.27 +83.0 2.81 +91.0 2.06 +97.0 6.25 +98.0 25.55 +99.0 33.74 +100.0 9.84 +101.0 12.32 +107.0 2.31 +109.0 2.08 +126.0 7.67 +127.0 3.67 +128.0 2.81 +133.0 5.09 +134.0 7.44 +135.0 3.61 +136.0 4.75 +161.0 3.6 +162.0 99.99 +163.0 8.7 +164.0 62.28 +165.0 4.54 +166.0 9.78 + |
| b |
| diff -r f9c4f477ae91 -r e1ee139b279a test-data/split/one-per-file/35DICHLOROPHENOL.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/35DICHLOROPHENOL.msp Thu Apr 27 12:02:05 2023 +0000 |
| [ |
| @@ -0,0 +1,57 @@ +SYNONYM: 3,5-DICHLOROPHENOL +DB#: JP000008 +INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000008 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)cc(Cl)cc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H +SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,5-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 32 +51.0 1.24 +53.0 4.19 +60.0 3.61 +61.0 8.59 +62.0 16.38 +63.0 31.53 +64.0 4.94 +72.0 4.88 +73.0 10.01 +74.0 4.53 +75.0 3.92 +81.0 6.85 +82.0 4.37 +83.0 2.46 +97.0 7.3 +98.0 27.86 +99.0 28.43 +100.0 10.31 +101.0 9.88 +126.0 8.1 +127.0 4.51 +128.0 3.3 +133.0 4.08 +134.0 6.58 +135.0 2.96 +136.0 4.15 +161.0 3.31 +162.0 99.99 +163.0 8.57 +164.0 60.06 +165.0 4.43 +166.0 9.68 + |
| b |
| diff -r f9c4f477ae91 -r e1ee139b279a test-data/split/sample_input.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/sample_input.msp Thu Apr 27 12:02:05 2023 +0000 |
| [ |
| b'@@ -0,0 +1,603 @@\n+Name: 1-NITROPYRENE\n+Synonym: 1-NITROPYRENE\n+DB#: JP000001\n+InChIKey: ALRLPDGCPYIVHP-UHFFFAOYSA-N\n+MW: 247.063328528\n+Formula: C16H9NO2\n+PrecursorMZ: 0\n+Comments: "accession=JP000001" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=247.06333" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335755" "SMILES=[O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1" "InChI=InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H" "molecular formula=C16H9NO2" "total exact mass=247.063328528" "SMILES=[H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O" "InChIKey=ALRLPDGCPYIVHP-UHFFFAOYSA-N"\n+Num Peaks: 75\n+51 2.66\n+55 8\n+57 7.33\n+58 1.33\n+59 1.33\n+60 14\n+61 1.33\n+62 3.33\n+63 3.33\n+66 1.33\n+68 8.66\n+70 2\n+72 5.33\n+73 7.33\n+74 3.33\n+75 2.66\n+76 2\n+78 1.33\n+80 4\n+81 2\n+82 1.33\n+83 3.33\n+86 12.66\n+87 8.66\n+92 2\n+93 10\n+94 6\n+98 14.66\n+99 83.33\n+100 60.66\n+104 4\n+107 1.33\n+108 1.33\n+110 3.33\n+112 1.33\n+113 1.33\n+115 1.33\n+116 1.33\n+120 1.33\n+122 4\n+123 2.66\n+124 2.66\n+125 2\n+126 1.33\n+134 1.33\n+135 2\n+137 1.33\n+147 1.33\n+149 2\n+150 4.66\n+151 3.33\n+159 2\n+162 2\n+163 2.66\n+173 2\n+174 8.66\n+175 4.66\n+177 2\n+187 5.33\n+188 4.66\n+189 56.66\n+190 12\n+191 16.66\n+198 10.66\n+199 9.33\n+200 72.66\n+201 99.99\n+202 16\n+203 1.33\n+207 1.33\n+214 1.33\n+217 25.33\n+218 5.33\n+247 52.66\n+248 10.16\n+\n+\n+Name: 2,4-DINITROPHENOL\n+Synonym: 2,4-DINITROPHENOL\n+DB#: JP000002\n+InChIKey: UFBJCMHMOXMLKC-UHFFFAOYSA-N\n+MW: 184.01202122799998\n+Formula: C6H4N2O5\n+PrecursorMZ: 0\n+Comments: "accession=JP000002" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=184.01202" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335764" "SMILES=[O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1" "InChI=InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" "molecular formula=C6H4N2O5" "total exact mass=184.01202122799998" "SMILES=[H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O" "InChIKey=UFBJCMHMOXMLKC-UHFFFAOYSA-N"\n+Num Peaks: 64\n+51 27.22\n+52 19.9\n+53 61.8\n+54 6.76\n+55 13.95\n+56 3.86\n+57 11.52\n+60 6.43\n+61 13.38\n+62 36.19\n+63 61.37\n+64 26.2\n+65 6.74\n+66 5.1\n+67 7.43\n+68 10.32\n+69 29.16\n+70 5.53\n+71 6.11\n+73 4.14\n+74 3.92\n+75 3.49\n+76 4.33\n+77 6.21\n+78 5.1\n+79 35.07\n+80 9.85\n+81 16\n+82 5.37\n+83 6.13\n+84 2.96\n+85 3\n+90 12.01\n+91 53.25\n+92 28.32\n+93 18.25\n+94 3.51\n+95 6.41\n+96 5.43\n+97 5.12\n+98 2.43\n+105 3.76\n+106 6.35\n+107 38.97\n+108 7.11\n+109 3.98\n+111 2.63\n+120 2.12\n+121 4.45\n+122 4\n+123 3.14\n+126 2.12\n+136 2.77\n+137 3.14\n+138 3.55\n+149 4.12\n+153 4.02\n+154 39.3\n+155 3.16\n+168 3.29\n+183 3.26\n+184 99.99\n+185 8.17\n+186 1.34\n+\n+\n+Name: 3,4-DICHLOROPHENOL\n+Synonym: 3,4-DICHLOROPHENOL\n+DB#: JP000003\n+InChIKey: WDNBURPWRNALGP-UHFFFAOYSA-N\n+MW: 161.963920108\n+Formula: C6H4Cl2O\n+PrecursorMZ: 0\n+Comments: "accession=JP000003" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335820" "SMILES=Oc(c1)cc(Cl)c(Cl)c1" "InChI=InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]" "InChIKey=WDNBURPWRNALGP-UHFFFAOYSA-N"\n+Num Peaks: 36\n+51 2.25\n+53 6.4\n+60 4.13\n+61 9.78\n+62 20.36\n+63 32.41\n+64 5.58\n+71 2.16\n+72 8.31\n+73 13.57\n+74 6.23\n+75 5.23\n+81 8.28\n+82 5.27\n+83 2.81\n+91 2.06\n+97 6.25\n+98 25.55\n+99 33.74\n+100 9.84\n+101 12.32\n+107 2.31\n+109 2.08\n+126 7.67\n+127 3.67\n+128 2.81\n+133 5.09\n+134 7.44\n+135 3.61\n+136 4.75\n+161 3.6\n+162 99.99\n+163 8.7\n+164 62.28\n+165 4.54\n+166 9.78\n+\n+\n+Name: 2,5-DICHLOROPHEN'..b'84 2.03\n+91 2.34\n+96 3.78\n+97 31.79\n+98 38.03\n+99 21.59\n+100 13.06\n+101 4.67\n+125 4.82\n+126 20.32\n+127 3.76\n+128 7.38\n+133 4.02\n+134 2.72\n+135 2.64\n+161 19.22\n+162 94.19\n+163 15.34\n+164 55.32\n+165 5.54\n+166 9.19\n+\n+\n+Name: 3,5-DICHLOROPHENOL\n+Synonym: 3,5-DICHLOROPHENOL\n+DB#: JP000008\n+InChIKey: VPOMSPZBQMDLTM-UHFFFAOYSA-N\n+MW: 161.963920108\n+Formula: C6H4Cl2O\n+PrecursorMZ: 0\n+Comments: "accession=JP000008" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "SMILES=Oc(c1)cc(Cl)cc(Cl)1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]" "InChIKey=VPOMSPZBQMDLTM-UHFFFAOYSA-N"\n+Num Peaks: 32\n+51 1.24\n+53 4.19\n+60 3.61\n+61 8.59\n+62 16.38\n+63 31.53\n+64 4.94\n+72 4.88\n+73 10.01\n+74 4.53\n+75 3.92\n+81 6.85\n+82 4.37\n+83 2.46\n+97 7.3\n+98 27.86\n+99 28.43\n+100 10.31\n+101 9.88\n+126 8.1\n+127 4.51\n+128 3.3\n+133 4.08\n+134 6.58\n+135 2.96\n+136 4.15\n+161 3.31\n+162 99.99\n+163 8.57\n+164 60.06\n+165 4.43\n+166 9.68\n+\n+\n+Name: 2,4,5-TRICHLOROPHENOL\n+Synonym: 2,4,5-TRICHLOROPHENOL\n+DB#: JP000009\n+InChIKey: LHJGJYXLEPZJPM-UHFFFAOYSA-N\n+MW: 195.924947756\n+Formula: C6H3Cl3O\n+PrecursorMZ: 0\n+Comments: "accession=JP000009" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336033" "SMILES=Oc(c1)c(Cl)cc(Cl)c(Cl)1" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl" "InChIKey=LHJGJYXLEPZJPM-UHFFFAOYSA-N"\n+Num Peaks: 65\n+51 2.58\n+53 14.73\n+59 2.03\n+60 12.75\n+61 30.62\n+62 36.79\n+63 19.11\n+64 2.15\n+65 5.23\n+66 13.42\n+67 7.46\n+69 2.46\n+71 6.55\n+72 13.85\n+73 16.02\n+74 7.55\n+75 4.47\n+79 2.34\n+80 8.06\n+81 5.21\n+82 3.22\n+83 7.1\n+84 6.05\n+85 6.38\n+86 2.53\n+87 3.44\n+89 1.93\n+95 3.8\n+96 33.63\n+97 67.27\n+98 25.02\n+99 31.7\n+100 5.86\n+106 2.03\n+107 8.66\n+108 3.94\n+109 6.55\n+131 12.51\n+132 48.06\n+133 32\n+134 33.42\n+135 18.37\n+136 6.55\n+137 2.96\n+149 6.48\n+151 3.39\n+160 10.69\n+161 4.76\n+162 10.76\n+163 3.58\n+164 3.61\n+167 4.06\n+169 3.89\n+177 4.76\n+179 2.94\n+192 6.69\n+194 4.64\n+195 6.79\n+196 99.99\n+197 11.45\n+198 92.58\n+199 7.82\n+200 29.54\n+201 2.08\n+202 3.15\n+\n+\n+Name: 2,4,6-TRICHLOROPHENOL\n+Synonym: 2,4,6-TRICHLOROPHENOL\n+DB#: JP000010\n+InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N\n+MW: 195.924947756\n+Formula: C6H3Cl3O\n+PrecursorMZ: 0\n+Comments: "accession=JP000010" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "SMILES=Clc(c1)cc(Cl)c(O)c(Cl)1" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl" "InChIKey=LINPIYWFGCPVIE-UHFFFAOYSA-N"\n+Num Peaks: 66\n+53 14.63\n+55 2.49\n+57 2.2\n+60 12.21\n+61 32.06\n+62 42.22\n+63 36.9\n+64 4.32\n+65 8.43\n+66 23\n+67 12.65\n+68 2.71\n+71 6.78\n+72 13.68\n+73 17.64\n+74 8.84\n+75 5.57\n+80 9.94\n+81 8.84\n+82 4.21\n+83 8.62\n+84 6.16\n+85 5.83\n+87 3.92\n+89 2.2\n+90 2.89\n+91 2.09\n+95 4.84\n+96 34.11\n+97 70.76\n+98 39.72\n+99 38.18\n+100 10.63\n+101 2.64\n+106 2.45\n+107 9.09\n+108 3.77\n+109 7.22\n+111 2.23\n+125 3.44\n+126 8.91\n+127 2.05\n+128 3.52\n+131 18.48\n+132 57.96\n+133 22.12\n+134 40.71\n+135 10.45\n+136 7.81\n+160 31.84\n+161 5.2\n+162 50.47\n+163 5.2\n+164 22.81\n+166 5.57\n+167 4.1\n+168 2.56\n+169 3.63\n+195 3.59\n+196 99.99\n+197 9.68\n+198 91.34\n+199 7.07\n+200 28.42\n+201 2.09\n+202 3.04\n+\n' |