| Previous changeset 9:1d3ee4f9f63d (2024-01-15) Next changeset 11:f127d2bb3036 (2024-02-22) |
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Commit message:
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a |
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modified:
matchms_fingerprint_similarity.xml matchms_split.py test-data/convert/metadata.csv 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/subsetting/identifier.csv test-data/subsetting/subsetting_output.msp test-data/subsetting/subsetting_output2.msp |
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added:
test-data/add_key/add_key_test2.msp test-data/add_key/add_key_test2_out.msp test-data/add_key/out_matchms_add_key.msp test-data/split/one-per-file/0.msp test-data/split/one-per-file/1.msp test-data/split/one-per-file/2.msp test-data/split/one-per-file/3.msp test-data/split/one-per-file/4.msp test-data/split/one-per-file/5.msp test-data/split/one-per-file/6.msp test-data/split/one-per-file/7.msp test-data/split/one-per-file/8.msp test-data/split/one-per-file/9.msp |
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removed:
test-data/out_matchms_add_key.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 |
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| diff -r 1d3ee4f9f63d -r 5be32c7ce669 matchms_fingerprint_similarity.xml --- a/matchms_fingerprint_similarity.xml Mon Jan 15 12:31:52 2024 +0000 +++ b/matchms_fingerprint_similarity.xml Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -86,11 +86,11 @@ Similarity between molecular fingerprints can serve as a proxy for structural similarity and can therefore be used to compare molecules. .. rubric:: **Footnotes** - .. [1] SQL join types explained on LearnSQL_. + .. [1] SQL join types explained on W3School_. .. [2] Fingerprint - the `daylight fingerprint`_ is used to compute chemical similarity. Fingerprints are derived from SMILES or InChI structure notations present in the spectrum metadata. - .. _LearnSQL: https://learnsql.com/blog/sql-joins-types-explained/ + .. _W3School: https://www.w3schools.com/sql/sql_join.asp .. _daylight fingerprint: https://www.daylight.com/dayhtml/doc/theory/theory.finger.html @HELP_matchms@ |
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| diff -r 1d3ee4f9f63d -r 5be32c7ce669 matchms_split.py --- a/matchms_split.py Mon Jan 15 12:31:52 2024 +0000 +++ b/matchms_split.py Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -1,22 +1,13 @@ import argparse import itertools import os -from typing import List +import matchms from matchms.exporting import save_as_msp from matchms.importing import load_from_msp -def get_spectra_names(spectra: list) -> List[str]: - """Read the keyword 'compound_name' from a spectra. - - Args: - spectra (list): List of individual spectra. - - Returns: - List[str]: List with 'compoud_name' of individual spectra. - """ - return [x.get("compound_name") for x in spectra] +matchms.Metadata.set_key_replacements({}) def make_outdir(outdir: str): @@ -35,23 +26,8 @@ spectra (List[Spectrum]): Spectra to write to file outdir (str): Path to destination directory. """ - names = get_spectra_names(spectra) for i in range(len(spectra)): - outpath = assemble_outpath(names[i], outdir) - save_as_msp(spectra[i], outpath) - - -def assemble_outpath(name, outdir): - """Filter special chracteres from name. - - Args: - name (str): Name to be filetered. - outdir (str): Path to destination directory. - """ - filename = ''.join(filter(str.isalnum, name)) - outfile = str(filename) + ".msp" - outpath = os.path.join(outdir, outfile) - return outpath + save_as_msp(spectra[i], os.path.join(outdir, f"{i}.msp")) def split_round_robin(iterable, num_chunks): @@ -76,7 +52,7 @@ if __name__ == "__main__": - spectra = load_from_msp(filename, metadata_harmonization=True) + spectra = load_from_msp(filename, metadata_harmonization=False) make_outdir(outdir) if method == "one-per-file": |
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| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/add_key/add_key_test2.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/add_key/add_key_test2.msp Mon Feb 05 10:41:48 2024 +0000 |
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| @@ -0,0 +1,46 @@ +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N +SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Perylene +RETENTION_TIME: None +RETENTION_INDEX: 2886.9 +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 251.08595400000002 +NUM PEAKS: 3 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N +SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Phenanthrene +RETENTION_TIME: None +RETENTION_INDEX: 1832.9 +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 177.070224 +NUM PEAKS: 5 +152.0619 0.1657993569424221 +176.062 0.24558560966311757 +177.06982 0.12764433529926775 +178.0775 1.0 +179.08078 0.16394988149600653 + |
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| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/add_key/add_key_test2_out.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/add_key/add_key_test2_out.msp Mon Feb 05 10:41:48 2024 +0000 |
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| @@ -0,0 +1,48 @@ +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N +SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Perylene +RETENTION_TIME: None +RETENTION_INDEX: 2886.9 +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 251.08595400000002 +ADDUCT: [M]+ +NUM PEAKS: 3 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N +SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Phenanthrene +RETENTION_TIME: None +RETENTION_INDEX: 1832.9 +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 177.070224 +ADDUCT: [M]+ +NUM PEAKS: 5 +152.0619 0.1657993569424221 +176.062 0.24558560966311757 +177.06982 0.12764433529926775 +178.0775 1.0 +179.08078 0.16394988149600653 + |
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| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/add_key/out_matchms_add_key.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/add_key/out_matchms_add_key.msp Mon Feb 05 10:41:48 2024 +0000 |
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| @@ -0,0 +1,199 @@ +NAME: C001 +IONMODE: Negative +RETENTIONTIME: 38.74 +RETENTIONINDEX: -1 +SPECTRUMTYPE: Centroid +TOOL_USED: matchms +NUM PEAKS: 57 +138.9121 10186226.0 +148.9337 1008656.0 +175.0641 26780143.0 +186.1095 2675456.0 +196.8658 21390430.0 +198.8647 21688594.0 +200.8848 7742528.0 +206.9034 26130980.0 +216.9205 32607700.0 +234.0134 2550129.0 +254.8252 23747536.0 +256.8215 31377637.0 +258.8237 15532799.0 +266.8652 9805546.0 +268.8537 3090354.0 +306.9914 3169316.0 +312.7841 10051801.0 +316.7777 10734168.0 +322.8157 6317648.0 +324.9549 8619910.0 +334.849 4178412.0 +342.8093 3285552.0 +349.9455 2050695.0 +350.9875 6150799.0 +351.941 1965882.0 +366.8281 3253770.0 +370.7418 9765463.0 +372.7383 19374863.0 +382.8218 12815572.0 +384.8177 8311500.0 +392.7685 10913351.0 +413.2664 3965867.0 +426.7772 5431633.0 +428.7834 8554675.0 +434.7287 9943329.0 +436.8161 3705247.0 +440.7322 10603010.0 +442.7401 8271752.0 +450.7016 8762673.0 +460.7076 4528973.0 +462.7862 2123666.0 +484.7242 4273989.0 +486.7743 4886062.0 +488.6825 12267966.0 +492.744 7662344.0 +494.8953 7188793.0 +498.8794 6811405.0 +500.8484 6520691.0 +502.7832 3567833.0 +510.763 4989757.0 +518.7415 4243468.0 +546.6093 7177067.0 +550.6949 6104789.0 +566.5977 5171811.0 +612.6927 2005587.0 +676.6436 1982714.0 +800.4451 2792137.0 + +NAME: C002 +IONMODE: Negative +RETENTIONTIME: 520.25 +RETENTIONINDEX: 1234.5 +SPECTRUMTYPE: Centroid +TOOL_USED: matchms +NUM PEAKS: 35 +131.1733 1971789.0 +267.2688 6103973.0 +279.0196 1946255.0 +289.6491 46498377.0 +301.1565 15185412.0 +309.1649 18045974.0 +310.1623 295359836.0 +311.1658 13124727.0 +312.0296 38757284.0 +330.6757 12666597.0 +525.375 1073323842.0 +526.3783 181668883.0 +527.3812 23642795.0 +551.3321 111616808.0 +552.3348 28340614.0 +553.3314 2609936.0 +562.3269 7538206.0 +578.2905 7578406.0 +619.3008 4742103.0 +624.296 11790213.0 +813.5403 25060147.0 +814.5336 5865975.0 +955.1171 2322927.0 +1047.7378 150394804.0 +1048.7399 90978863.0 +1049.7432 29946438.0 +1050.7453 6807767.0 +1069.7158 5074652.0 +1074.1979 3402288.0 +1075.1968 33352763.0 +1076.2004 10417953.0 +1101.6535 2023916.0 +1206.3127 3738816.0 +1216.8041 4439324.0 +1217.807 3565334.0 + +NAME: C003 +IONMODE: Negative +RETENTIONTIME: 483.67 +SPECTRUMTYPE: Centroid +TOOL_USED: matchms +NUM PEAKS: 26 +265.2529 11366224.0 +266.2564 1420444.0 +279.6362 29849749.0 +280.6546 8848921.0 +288.6414 202172046.0 +378.2093 15309961.0 +379.1966 2902366.0 +522.3565 4089569222.0 +523.354 1201714423.0 +549.3267 63300808.0 +576.2749 7386007.0 +577.3074 2354251.0 +617.2778 2323470.0 +625.4543 4040374.0 +796.9808 13576738.0 +797.9841 6368973.0 +809.9883 12596682.0 +810.9916 6601055.0 +1043.7028 144351468.0 +1044.7068 83271854.0 +1045.706 27998321.0 +1046.7131 6505178.0 +1058.1594 20718345.0 +1059.1626 6608764.0 +1071.1639 15461047.0 +1072.1671 5096642.0 + +NAME: C004 +IONMODE: Negative +RETENTIONTIME: 473.48 +SPECTRUMTYPE: Centroid +TOOL_USED: matchms +NUM PEAKS: 24 +124.1405 6517662.0 +170.2437 1237313.0 +275.6336 28001849.0 +296.147 190395687.0 +482.3247 145772322.0 +483.3283 36245876.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +499.3493 68176083.0 +770.964 49250157.0 +771.9675 22666873.0 +783.9721 9839299.0 +784.9749 3622908.0 +949.6233 8009033.0 +950.6274 3674694.0 +991.6726 1420557258.0 +992.6749 763118028.0 +993.6787 239161906.0 +994.6801 53549573.0 +1017.6897 168186952.0 +1018.6656 120599518.0 +1019.6555 57647644.0 +1020.6591 12469103.0 + +NAME: C005 +IONMODE: Negative +RETENTIONTIME: 41.72 +SPECTRUMTYPE: Centroid +TOOL_USED: matchms +NUM PEAKS: 20 +218.1386 14009249.0 +337.0623 88672453.0 +338.0654 8770055.0 +353.0361 37061354.0 +359.0443 48435582.0 +360.0459 5025128.0 +375.018 29159485.0 +376.0216 2740193.0 +381.0261 13522755.0 +396.9999 10317665.0 +417.0027 13822994.0 +418.9966 4386311.0 +432.9764 9779399.0 +438.9851 11307111.0 +440.9796 3364168.0 +454.9592 9820452.0 +456.9603 3774845.0 +470.9263 3632486.0 +512.8989 4072570.0 +572.871 3485486.0 + |
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| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/convert/metadata.csv --- a/test-data/convert/metadata.csv Mon Jan 15 12:31:52 2024 +0000 +++ b/test-data/convert/metadata.csv Mon Feb 05 10:41:48 2024 +0000 |
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| b'@@ -1,171 +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 C'..b'ical 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\'}",MYPKGPZHHQEODQ-UHFFFAOYSA-N,222.1239,15,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Formetanate_2,1.13043,C11H15N3O2,LC-ESI-Orbitrap,positive,1161,CN=C(Oc1cccc(c1)N=CN(C)C)O,LC Orbitrap Fusion Tribrid MS,Centroid,ESI+,[M+H]+,CC BY-NC\r\n+"{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\'}",YNEVBPNZHBAYOA-UHFFFAOYSA-N,223.1443,5,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mexacarbate,1.682191,C12H18N2O2,LC-ESI-Orbitrap,positive,1328,CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O,LC Orbitrap Fusion Tribrid MS,Centroid,ESI+,[M+H]+,CC BY-NC\r\n+"{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\'}",OGYFATSSENRIKG-UHFFFAOYSA-N,329.1426,5,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Monceren,7.14553,C19H21N2OCl,LC-ESI-Orbitrap,positive,3999,Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1,LC Orbitrap Fusion Tribrid MS,Centroid,ESI+,[M+H]+,CC BY-NC\r\n+"{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\'}",WZJZMXBKUWKXTQ-UHFFFAOYSA-N,301.1192,3,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Desmedipham,6.430396,C16H16N2O4,LC-ESI-Orbitrap,positive,2271,CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O,LC Orbitrap Fusion Tribrid MS,Centroid,ESI+,[M+H]+,CC BY-NC\r\n+"{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\'}",IDOWTHOLJBTAFI-UHFFFAOYSA-N,301.1185,2,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Phenmedipham,6.570995,C16H16N2O4,LC-ESI-Orbitrap,positive,2458,COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O,LC Orbitrap Fusion Tribrid MS,Centroid,ESI+,[M+H]+,CC BY-NC\r\n' |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/out_matchms_add_key.msp --- a/test-data/out_matchms_add_key.msp Mon Jan 15 12:31:52 2024 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| @@ -1,199 +0,0 @@ -IONMODE: Negative -SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 -RETENTION_TIME: 38.74 -RETENTION_INDEX: -1 -TOOL_USED: matchms -NUM PEAKS: 57 -138.9121 10186226.0 -148.9337 1008656.0 -175.0641 26780143.0 -186.1095 2675456.0 -196.8658 21390430.0 -198.8647 21688594.0 -200.8848 7742528.0 -206.9034 26130980.0 -216.9205 32607700.0 -234.0134 2550129.0 -254.8252 23747536.0 -256.8215 31377637.0 -258.8237 15532799.0 -266.8652 9805546.0 -268.8537 3090354.0 -306.9914 3169316.0 -312.7841 10051801.0 -316.7777 10734168.0 -322.8157 6317648.0 -324.9549 8619910.0 -334.849 4178412.0 -342.8093 3285552.0 -349.9455 2050695.0 -350.9875 6150799.0 -351.941 1965882.0 -366.8281 3253770.0 -370.7418 9765463.0 -372.7383 19374863.0 -382.8218 12815572.0 -384.8177 8311500.0 -392.7685 10913351.0 -413.2664 3965867.0 -426.7772 5431633.0 -428.7834 8554675.0 -434.7287 9943329.0 -436.8161 3705247.0 -440.7322 10603010.0 -442.7401 8271752.0 -450.7016 8762673.0 -460.7076 4528973.0 -462.7862 2123666.0 -484.7242 4273989.0 -486.7743 4886062.0 -488.6825 12267966.0 -492.744 7662344.0 -494.8953 7188793.0 -498.8794 6811405.0 -500.8484 6520691.0 -502.7832 3567833.0 -510.763 4989757.0 -518.7415 4243468.0 -546.6093 7177067.0 -550.6949 6104789.0 -566.5977 5171811.0 -612.6927 2005587.0 -676.6436 1982714.0 -800.4451 2792137.0 - -IONMODE: Negative -SPECTRUMTYPE: Centroid -COMPOUND_NAME: C002 -RETENTION_TIME: 520.25 -RETENTION_INDEX: 1234.5 -TOOL_USED: matchms -NUM PEAKS: 35 -131.1733 1971789.0 -267.2688 6103973.0 -279.0196 1946255.0 -289.6491 46498377.0 -301.1565 15185412.0 -309.1649 18045974.0 -310.1623 295359836.0 -311.1658 13124727.0 -312.0296 38757284.0 -330.6757 12666597.0 -525.375 1073323842.0 -526.3783 181668883.0 -527.3812 23642795.0 -551.3321 111616808.0 -552.3348 28340614.0 -553.3314 2609936.0 -562.3269 7538206.0 -578.2905 7578406.0 -619.3008 4742103.0 -624.296 11790213.0 -813.5403 25060147.0 -814.5336 5865975.0 -955.1171 2322927.0 -1047.7378 150394804.0 -1048.7399 90978863.0 -1049.7432 29946438.0 -1050.7453 6807767.0 -1069.7158 5074652.0 -1074.1979 3402288.0 -1075.1968 33352763.0 -1076.2004 10417953.0 -1101.6535 2023916.0 -1206.3127 3738816.0 -1216.8041 4439324.0 -1217.807 3565334.0 - -IONMODE: Negative -SPECTRUMTYPE: Centroid -COMPOUND_NAME: C003 -RETENTION_TIME: 483.67 -TOOL_USED: matchms -NUM PEAKS: 26 -265.2529 11366224.0 -266.2564 1420444.0 -279.6362 29849749.0 -280.6546 8848921.0 -288.6414 202172046.0 -378.2093 15309961.0 -379.1966 2902366.0 -522.3565 4089569222.0 -523.354 1201714423.0 -549.3267 63300808.0 -576.2749 7386007.0 -577.3074 2354251.0 -617.2778 2323470.0 -625.4543 4040374.0 -796.9808 13576738.0 -797.9841 6368973.0 -809.9883 12596682.0 -810.9916 6601055.0 -1043.7028 144351468.0 -1044.7068 83271854.0 -1045.706 27998321.0 -1046.7131 6505178.0 -1058.1594 20718345.0 -1059.1626 6608764.0 -1071.1639 15461047.0 -1072.1671 5096642.0 - -IONMODE: Negative -SPECTRUMTYPE: Centroid -COMPOUND_NAME: C004 -RETENTION_TIME: 473.48 -TOOL_USED: matchms -NUM PEAKS: 24 -124.1405 6517662.0 -170.2437 1237313.0 -275.6336 28001849.0 -296.147 190395687.0 -482.3247 145772322.0 -483.3283 36245876.0 -496.34 12577588056.0 -497.3442 3337125302.0 -498.3462 532285213.0 -499.3493 68176083.0 -770.964 49250157.0 -771.9675 22666873.0 -783.9721 9839299.0 -784.9749 3622908.0 -949.6233 8009033.0 -950.6274 3674694.0 -991.6726 1420557258.0 -992.6749 763118028.0 -993.6787 239161906.0 -994.6801 53549573.0 -1017.6897 168186952.0 -1018.6656 120599518.0 -1019.6555 57647644.0 -1020.6591 12469103.0 - -IONMODE: Negative -SPECTRUMTYPE: Centroid -COMPOUND_NAME: C005 -RETENTION_TIME: 41.72 -TOOL_USED: matchms -NUM PEAKS: 20 -218.1386 14009249.0 -337.0623 88672453.0 -338.0654 8770055.0 -353.0361 37061354.0 -359.0443 48435582.0 -360.0459 5025128.0 -375.018 29159485.0 -376.0216 2740193.0 -381.0261 13522755.0 -396.9999 10317665.0 -417.0027 13822994.0 -418.9966 4386311.0 -432.9764 9779399.0 -438.9851 11307111.0 -440.9796 3364168.0 -454.9592 9820452.0 -456.9603 3774845.0 -470.9263 3632486.0 -512.8989 4072570.0 -572.871 3485486.0 - |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/chunk-size/chunk_0.msp --- a/test-data/split/chunk-size/chunk_0.msp Mon Jan 15 12:31:52 2024 +0000 +++ b/test-data/split/chunk-size/chunk_0.msp Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -1,12 +1,18 @@ +NAME: 1-NITROPYRENE SYNONYM: 1-NITROPYRENE +DB#: JP000001 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N +MW: 247.063328528 FORMULA: C16H9NO2 +PRECURSORMZ: 0 +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 +EXACT_MASS: 247.06333 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -15,11 +21,6 @@ LAST_AUTO-CURATION: 1495210335755 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 51.0 2.66 55.0 8.0 @@ -97,15 +98,21 @@ 247.0 52.66 248.0 10.16 +NAME: 2,4-DINITROPHENOL SYNONYM: 2,4-DINITROPHENOL +DB#: JP000002 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N +MW: 184.01202122799998 FORMULA: C6H4N2O5 +PRECURSORMZ: 0 +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 +EXACT_MASS: 184.01202 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -114,11 +121,6 @@ LAST_AUTO-CURATION: 1495210335764 MOLECULAR_FORMULA: C6H4N2O5 TOTAL_EXACT_MASS: 184.01202122799998 -COMPOUND_NAME: 2,4-DINITROPHENOL -SPECTRUM_ID: JP000002 -NOMINAL_MASS: 184.01202122799998 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 184.01202 NUM PEAKS: 64 51.0 27.22 52.0 19.9 @@ -185,15 +187,21 @@ 185.0 8.17 186.0 1.34 +NAME: 3,4-DICHLOROPHENOL SYNONYM: 3,4-DICHLOROPHENOL +DB#: JP000003 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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] +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -202,11 +210,6 @@ LAST_AUTO-CURATION: 1495210335820 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 51.0 2.25 53.0 6.4 @@ -245,15 +248,21 @@ 165.0 4.54 166.0 9.78 +NAME: 2,5-DICHLOROPHENOL SYNONYM: 2,5-DICHLOROPHENOL +DB#: JP000004 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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 +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -262,11 +271,6 @@ LAST_AUTO-CURATION: 1495210335825 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 -COMPOUND_NAME: 2,5-DICHLOROPHENOL -SPECTRUM_ID: JP000004 -NOMINAL_MASS: 161.963920108 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 161.96392 NUM PEAKS: 44 51.0 5.05 52.0 2.29 |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/chunk-size/chunk_1.msp --- a/test-data/split/chunk-size/chunk_1.msp Mon Jan 15 12:31:52 2024 +0000 +++ b/test-data/split/chunk-size/chunk_1.msp Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -1,12 +1,18 @@ +NAME: 2,6-DICHLOROPHENOL SYNONYM: 2,6-DICHLOROPHENOL +DB#: JP000005 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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 +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -15,11 +21,6 @@ LAST_AUTO-CURATION: 1495210335848 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 53.0 7.25 60.0 3.0 @@ -55,15 +56,21 @@ 165.0 4.35 166.0 9.91 +NAME: 2,3-DICHLOROPHENOL SYNONYM: 2,3-DICHLOROPHENOL +DB#: JP000006 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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 +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -72,11 +79,6 @@ LAST_AUTO-CURATION: 1495210335870 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 -COMPOUND_NAME: 2,3-DICHLOROPHENOL -SPECTRUM_ID: JP000006 -NOMINAL_MASS: 161.963920108 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 161.96392 NUM PEAKS: 42 51.0 4.43 53.0 10.39 @@ -121,15 +123,21 @@ 165.0 2.9 166.0 7.58 +NAME: 2,4-DICHLOROPHENOL SYNONYM: 2,4-DICHLOROPHENOL +DB#: JP000007 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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 +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -138,11 +146,6 @@ LAST_AUTO-CURATION: 1495210335864 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 51.0 3.07 53.0 12.34 @@ -182,15 +185,21 @@ 165.0 5.54 166.0 9.19 +NAME: 3,5-DICHLOROPHENOL SYNONYM: 3,5-DICHLOROPHENOL +DB#: JP000008 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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] +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -199,11 +208,6 @@ LAST_AUTO-CURATION: 1495210336053 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 -COMPOUND_NAME: 3,5-DICHLOROPHENOL -SPECTRUM_ID: JP000008 -NOMINAL_MASS: 161.963920108 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 161.96392 NUM PEAKS: 32 51.0 1.24 53.0 4.19 |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/chunk-size/chunk_2.msp --- a/test-data/split/chunk-size/chunk_2.msp Mon Jan 15 12:31:52 2024 +0000 +++ b/test-data/split/chunk-size/chunk_2.msp Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -1,12 +1,18 @@ +NAME: 2,4,5-TRICHLOROPHENOL SYNONYM: 2,4,5-TRICHLOROPHENOL +DB#: JP000009 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N +MW: 195.924947756 FORMULA: C6H3Cl3O +PRECURSORMZ: 0 +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 +EXACT_MASS: 195.92495 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -15,11 +21,6 @@ LAST_AUTO-CURATION: 1495210336033 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 51.0 2.58 53.0 14.73 @@ -87,15 +88,21 @@ 201.0 2.08 202.0 3.15 +NAME: 2,4,6-TRICHLOROPHENOL SYNONYM: 2,4,6-TRICHLOROPHENOL +DB#: JP000010 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N +MW: 195.924947756 FORMULA: C6H3Cl3O +PRECURSORMZ: 0 +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 +EXACT_MASS: 195.92495 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -104,11 +111,6 @@ LAST_AUTO-CURATION: 1495210336053 MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 -COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL -SPECTRUM_ID: JP000010 -NOMINAL_MASS: 195.924947756 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 195.92495 NUM PEAKS: 66 53.0 14.63 55.0 2.49 |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/num-chunks/chunk_0.msp --- a/test-data/split/num-chunks/chunk_0.msp Mon Jan 15 12:31:52 2024 +0000 +++ b/test-data/split/num-chunks/chunk_0.msp Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -1,12 +1,18 @@ +NAME: 1-NITROPYRENE SYNONYM: 1-NITROPYRENE +DB#: JP000001 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N +MW: 247.063328528 FORMULA: C16H9NO2 +PRECURSORMZ: 0 +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 +EXACT_MASS: 247.06333 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -15,11 +21,6 @@ LAST_AUTO-CURATION: 1495210335755 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 51.0 2.66 55.0 8.0 @@ -97,15 +98,21 @@ 247.0 52.66 248.0 10.16 +NAME: 3,4-DICHLOROPHENOL SYNONYM: 3,4-DICHLOROPHENOL +DB#: JP000003 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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] +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -114,11 +121,6 @@ LAST_AUTO-CURATION: 1495210335820 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 51.0 2.25 53.0 6.4 @@ -157,15 +159,21 @@ 165.0 4.54 166.0 9.78 +NAME: 2,6-DICHLOROPHENOL SYNONYM: 2,6-DICHLOROPHENOL +DB#: JP000005 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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 +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -174,11 +182,6 @@ LAST_AUTO-CURATION: 1495210335848 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 53.0 7.25 60.0 3.0 @@ -214,15 +217,21 @@ 165.0 4.35 166.0 9.91 +NAME: 2,4-DICHLOROPHENOL SYNONYM: 2,4-DICHLOROPHENOL +DB#: JP000007 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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 +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -231,11 +240,6 @@ LAST_AUTO-CURATION: 1495210335864 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 51.0 3.07 53.0 12.34 @@ -275,15 +279,21 @@ 165.0 5.54 166.0 9.19 +NAME: 2,4,5-TRICHLOROPHENOL SYNONYM: 2,4,5-TRICHLOROPHENOL +DB#: JP000009 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N +MW: 195.924947756 FORMULA: C6H3Cl3O +PRECURSORMZ: 0 +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 +EXACT_MASS: 195.92495 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -292,11 +302,6 @@ LAST_AUTO-CURATION: 1495210336033 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 51.0 2.58 53.0 14.73 |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/num-chunks/chunk_1.msp --- a/test-data/split/num-chunks/chunk_1.msp Mon Jan 15 12:31:52 2024 +0000 +++ b/test-data/split/num-chunks/chunk_1.msp Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -1,12 +1,18 @@ +NAME: 2,4-DINITROPHENOL SYNONYM: 2,4-DINITROPHENOL +DB#: JP000002 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N +MW: 184.01202122799998 FORMULA: C6H4N2O5 +PRECURSORMZ: 0 +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 +EXACT_MASS: 184.01202 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -15,11 +21,6 @@ LAST_AUTO-CURATION: 1495210335764 MOLECULAR_FORMULA: C6H4N2O5 TOTAL_EXACT_MASS: 184.01202122799998 -COMPOUND_NAME: 2,4-DINITROPHENOL -SPECTRUM_ID: JP000002 -NOMINAL_MASS: 184.01202122799998 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 184.01202 NUM PEAKS: 64 51.0 27.22 52.0 19.9 @@ -86,15 +87,21 @@ 185.0 8.17 186.0 1.34 +NAME: 2,5-DICHLOROPHENOL SYNONYM: 2,5-DICHLOROPHENOL +DB#: JP000004 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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 +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -103,11 +110,6 @@ LAST_AUTO-CURATION: 1495210335825 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 -COMPOUND_NAME: 2,5-DICHLOROPHENOL -SPECTRUM_ID: JP000004 -NOMINAL_MASS: 161.963920108 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 161.96392 NUM PEAKS: 44 51.0 5.05 52.0 2.29 @@ -154,15 +156,21 @@ 165.0 4.62 166.0 8.78 +NAME: 2,3-DICHLOROPHENOL SYNONYM: 2,3-DICHLOROPHENOL +DB#: JP000006 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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 +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -171,11 +179,6 @@ LAST_AUTO-CURATION: 1495210335870 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 -COMPOUND_NAME: 2,3-DICHLOROPHENOL -SPECTRUM_ID: JP000006 -NOMINAL_MASS: 161.963920108 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 161.96392 NUM PEAKS: 42 51.0 4.43 53.0 10.39 @@ -220,15 +223,21 @@ 165.0 2.9 166.0 7.58 +NAME: 3,5-DICHLOROPHENOL SYNONYM: 3,5-DICHLOROPHENOL +DB#: JP000008 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N +MW: 161.963920108 FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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] +EXACT_MASS: 161.96392 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -237,11 +246,6 @@ LAST_AUTO-CURATION: 1495210336053 MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 -COMPOUND_NAME: 3,5-DICHLOROPHENOL -SPECTRUM_ID: JP000008 -NOMINAL_MASS: 161.963920108 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 161.96392 NUM PEAKS: 32 51.0 1.24 53.0 4.19 @@ -276,15 +280,21 @@ 165.0 4.43 166.0 9.68 +NAME: 2,4,6-TRICHLOROPHENOL SYNONYM: 2,4,6-TRICHLOROPHENOL +DB#: JP000010 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N +MW: 195.924947756 FORMULA: C6H3Cl3O +PRECURSORMZ: 0 +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 +EXACT_MASS: 195.92495 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV @@ -293,11 +303,6 @@ LAST_AUTO-CURATION: 1495210336053 MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 -COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL -SPECTRUM_ID: JP000010 -NOMINAL_MASS: 195.924947756 -PRECURSOR_MZ: 0.0 -PARENT_MASS: 195.92495 NUM PEAKS: 66 53.0 14.63 55.0 2.49 |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/0.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/0.msp Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -0,0 +1,100 @@ +NAME: 1-NITROPYRENE +SYNONYM: 1-NITROPYRENE +DB#: JP000001 +INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N +MW: 247.063328528 +FORMULA: C16H9NO2 +PRECURSORMZ: 0 +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 +EXACT_MASS: 247.06333 +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 +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 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/1.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/1.msp Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -0,0 +1,89 @@ +NAME: 2,4-DINITROPHENOL +SYNONYM: 2,4-DINITROPHENOL +DB#: JP000002 +INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N +MW: 184.01202122799998 +FORMULA: C6H4N2O5 +PRECURSORMZ: 0 +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 +EXACT_MASS: 184.01202 +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 +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 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/1NITROPYRENE.msp --- a/test-data/split/one-per-file/1NITROPYRENE.msp Mon Jan 15 12:31:52 2024 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| [ |
| @@ -1,99 +0,0 @@ -SYNONYM: 1-NITROPYRENE -INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N -FORMULA: C16H9NO2 -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 -SPECTRUM_ID: JP000001 -NOMINAL_MASS: 247.063328528 -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 - |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/2.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/2.msp Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -0,0 +1,61 @@ +NAME: 3,4-DICHLOROPHENOL +SYNONYM: 3,4-DICHLOROPHENOL +DB#: JP000003 +INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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] +EXACT_MASS: 161.96392 +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 +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 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/23DICHLOROPHENOL.msp --- a/test-data/split/one-per-file/23DICHLOROPHENOL.msp Mon Jan 15 12:31:52 2024 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| [ |
| @@ -1,66 +0,0 @@ -SYNONYM: 2,3-DICHLOROPHENOL -INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N -FORMULA: C6H4Cl2O -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 -SPECTRUM_ID: JP000006 -NOMINAL_MASS: 161.963920108 -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 - |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/245TRICHLOROPHENOL.msp --- a/test-data/split/one-per-file/245TRICHLOROPHENOL.msp Mon Jan 15 12:31:52 2024 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| [ |
| @@ -1,89 +0,0 @@ -SYNONYM: 2,4,5-TRICHLOROPHENOL -INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N -FORMULA: C6H3Cl3O -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 -SPECTRUM_ID: JP000009 -NOMINAL_MASS: 195.924947756 -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 - |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/246TRICHLOROPHENOL.msp --- a/test-data/split/one-per-file/246TRICHLOROPHENOL.msp Mon Jan 15 12:31:52 2024 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| [ |
| @@ -1,90 +0,0 @@ -SYNONYM: 2,4,6-TRICHLOROPHENOL -INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N -FORMULA: C6H3Cl3O -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 -SPECTRUM_ID: JP000010 -NOMINAL_MASS: 195.924947756 -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 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/24DICHLOROPHENOL.msp --- a/test-data/split/one-per-file/24DICHLOROPHENOL.msp Mon Jan 15 12:31:52 2024 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| [ |
| @@ -1,61 +0,0 @@ -SYNONYM: 2,4-DICHLOROPHENOL -INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N -FORMULA: C6H4Cl2O -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 -SPECTRUM_ID: JP000007 -NOMINAL_MASS: 161.963920108 -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 - |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/24DINITROPHENOL.msp --- a/test-data/split/one-per-file/24DINITROPHENOL.msp Mon Jan 15 12:31:52 2024 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| [ |
| @@ -1,88 +0,0 @@ -SYNONYM: 2,4-DINITROPHENOL -INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N -FORMULA: C6H4N2O5 -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 -SPECTRUM_ID: JP000002 -NOMINAL_MASS: 184.01202122799998 -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 - |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/25DICHLOROPHENOL.msp --- a/test-data/split/one-per-file/25DICHLOROPHENOL.msp Mon Jan 15 12:31:52 2024 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| [ |
| @@ -1,68 +0,0 @@ -SYNONYM: 2,5-DICHLOROPHENOL -INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N -FORMULA: C6H4Cl2O -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 -SPECTRUM_ID: JP000004 -NOMINAL_MASS: 161.963920108 -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 - |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/26DICHLOROPHENOL.msp --- a/test-data/split/one-per-file/26DICHLOROPHENOL.msp Mon Jan 15 12:31:52 2024 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| [ |
| @@ -1,57 +0,0 @@ -SYNONYM: 2,6-DICHLOROPHENOL -INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N -FORMULA: C6H4Cl2O -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 -SPECTRUM_ID: JP000005 -NOMINAL_MASS: 161.963920108 -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 - |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/3.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/3.msp Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -0,0 +1,69 @@ +NAME: 2,5-DICHLOROPHENOL +SYNONYM: 2,5-DICHLOROPHENOL +DB#: JP000004 +INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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 +EXACT_MASS: 161.96392 +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 +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 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/34DICHLOROPHENOL.msp --- a/test-data/split/one-per-file/34DICHLOROPHENOL.msp Mon Jan 15 12:31:52 2024 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| [ |
| @@ -1,60 +0,0 @@ -SYNONYM: 3,4-DICHLOROPHENOL -INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N -FORMULA: C6H4Cl2O -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 -SPECTRUM_ID: JP000003 -NOMINAL_MASS: 161.963920108 -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 - |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/35DICHLOROPHENOL.msp --- a/test-data/split/one-per-file/35DICHLOROPHENOL.msp Mon Jan 15 12:31:52 2024 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| [ |
| @@ -1,56 +0,0 @@ -SYNONYM: 3,5-DICHLOROPHENOL -INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N -FORMULA: C6H4Cl2O -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 -SPECTRUM_ID: JP000008 -NOMINAL_MASS: 161.963920108 -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 - |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/4.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/4.msp Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -0,0 +1,58 @@ +NAME: 2,6-DICHLOROPHENOL +SYNONYM: 2,6-DICHLOROPHENOL +DB#: JP000005 +INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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 +EXACT_MASS: 161.96392 +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 +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 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/5.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/5.msp Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -0,0 +1,67 @@ +NAME: 2,3-DICHLOROPHENOL +SYNONYM: 2,3-DICHLOROPHENOL +DB#: JP000006 +INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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 +EXACT_MASS: 161.96392 +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 +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 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/6.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/6.msp Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -0,0 +1,62 @@ +NAME: 2,4-DICHLOROPHENOL +SYNONYM: 2,4-DICHLOROPHENOL +DB#: JP000007 +INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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 +EXACT_MASS: 161.96392 +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 +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 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/7.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/7.msp Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -0,0 +1,57 @@ +NAME: 3,5-DICHLOROPHENOL +SYNONYM: 3,5-DICHLOROPHENOL +DB#: JP000008 +INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +PRECURSORMZ: 0 +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] +EXACT_MASS: 161.96392 +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 +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 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/8.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/8.msp Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -0,0 +1,90 @@ +NAME: 2,4,5-TRICHLOROPHENOL +SYNONYM: 2,4,5-TRICHLOROPHENOL +DB#: JP000009 +INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N +MW: 195.924947756 +FORMULA: C6H3Cl3O +PRECURSORMZ: 0 +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 +EXACT_MASS: 195.92495 +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 +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 1d3ee4f9f63d -r 5be32c7ce669 test-data/split/one-per-file/9.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/9.msp Mon Feb 05 10:41:48 2024 +0000 |
| [ |
| @@ -0,0 +1,91 @@ +NAME: 2,4,6-TRICHLOROPHENOL +SYNONYM: 2,4,6-TRICHLOROPHENOL +DB#: JP000010 +INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N +MW: 195.924947756 +FORMULA: C6H3Cl3O +PRECURSORMZ: 0 +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 +EXACT_MASS: 195.92495 +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 +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 1d3ee4f9f63d -r 5be32c7ce669 test-data/subsetting/identifier.csv --- a/test-data/subsetting/identifier.csv Mon Jan 15 12:31:52 2024 +0000 +++ b/test-data/subsetting/identifier.csv Mon Feb 05 10:41:48 2024 +0000 |
| b |
| @@ -1,4 +1,4 @@ -COMPOUND_NAME +NAME C001 C002 C004 \ No newline at end of file |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/subsetting/subsetting_output.msp --- a/test-data/subsetting/subsetting_output.msp Mon Jan 15 12:31:52 2024 +0000 +++ b/test-data/subsetting/subsetting_output.msp Mon Feb 05 10:41:48 2024 +0000 |
| b |
| @@ -1,9 +1,8 @@ +NAME: C001 IONMODE: Negative +RETENTIONTIME: 38.74 +RETENTIONINDEX: -1 SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 -RETENTION_TIME: 38.74 -RETENTION_INDEX: -1 -TOOL_USED: matchms NUM PEAKS: 57 138.9121 10186226.0 148.9337 1008656.0 @@ -63,12 +62,11 @@ 676.6436 1982714.0 800.4451 2792137.0 +NAME: C002 IONMODE: Negative +RETENTIONTIME: 520.25 +RETENTIONINDEX: 1234.5 SPECTRUMTYPE: Centroid -COMPOUND_NAME: C002 -RETENTION_TIME: 520.25 -RETENTION_INDEX: 1234.5 -TOOL_USED: matchms NUM PEAKS: 35 131.1733 1971789.0 267.2688 6103973.0 @@ -106,11 +104,10 @@ 1216.8041 4439324.0 1217.807 3565334.0 +NAME: C004 IONMODE: Negative +RETENTIONTIME: 473.48 SPECTRUMTYPE: Centroid -COMPOUND_NAME: C004 -RETENTION_TIME: 473.48 -TOOL_USED: matchms NUM PEAKS: 24 124.1405 6517662.0 170.2437 1237313.0 |
| b |
| diff -r 1d3ee4f9f63d -r 5be32c7ce669 test-data/subsetting/subsetting_output2.msp --- a/test-data/subsetting/subsetting_output2.msp Mon Jan 15 12:31:52 2024 +0000 +++ b/test-data/subsetting/subsetting_output2.msp Mon Feb 05 10:41:48 2024 +0000 |
| b |
| @@ -1,8 +1,7 @@ +NAME: C003 IONMODE: Negative +RETENTIONTIME: 483.67 SPECTRUMTYPE: Centroid -COMPOUND_NAME: C003 -RETENTION_TIME: 483.67 -TOOL_USED: matchms NUM PEAKS: 26 265.2529 11366224.0 266.2564 1420444.0 @@ -31,11 +30,10 @@ 1071.1639 15461047.0 1072.1671 5096642.0 +NAME: C005 IONMODE: Negative +RETENTIONTIME: 41.72 SPECTRUMTYPE: Centroid -COMPOUND_NAME: C005 -RETENTION_TIME: 41.72 -TOOL_USED: matchms NUM PEAKS: 20 218.1386 14009249.0 337.0623 88672453.0 |