| Previous changeset 16:1fd950c5586a (2024-11-14) Next changeset 18:e052eac8be4a (2025-08-14) |
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Commit message:
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a |
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modified:
help.xml macros.xml matchms_metadata_merge.xml test-data/add_key/add_key_test2_out.msp test-data/add_key/out_matchms_add_key.msp test-data/convert/harmonized_msp_out.msp test-data/convert/harmonized_msp_peakcomments_out.msp test-data/convert/metadata.tsv test-data/convert/ms_lima_output.msp test-data/convert/msp_out.msp test-data/filtering/clean_metadata.msp test-data/filtering/default_filters.msp test-data/filtering/derive_precursor_mz_out.msp test-data/filtering/mz_range.msp test-data/filtering/normalise_intensities.msp test-data/filtering/reduce_to_top_n_peaks.msp test-data/filtering/relative_intensity.msp test-data/metadata_merge/output.msp test-data/remove_key/out2_matchms_remove_key.msp test-data/remove_key/out_matchms_remove_key.msp test-data/remove_spectra/require_compound_name.msp test-data/remove_spectra/require_formula.msp test-data/remove_spectra/require_inchi.msp test-data/remove_spectra/require_inchi_removed_spectra.msp test-data/remove_spectra/require_inchikey.msp test-data/remove_spectra/require_precursor_mz.msp test-data/remove_spectra/require_retention_index.msp test-data/remove_spectra/require_retention_time.msp test-data/remove_spectra/require_smiles.msp 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/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 test-data/subsetting/subsetting_output.msp test-data/subsetting/subsetting_output2.msp |
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added:
test-data/convert/metadata.csv test-data/convert/metadata.json |
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| diff -r 1fd950c5586a -r e23c14cee5a9 help.xml --- a/help.xml Thu Nov 14 15:09:15 2024 +0000 +++ b/help.xml Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| @@ -3,8 +3,7 @@ Documentation The Python library matchms provides functions to convert, filter and compare mass spectrometry data. For an overview of the different galaxy modules, see the figure below. - For detailed documentation on the tool, see https://github.com/matchms/matchms/blob/master/README.rst - and https://matchms.readthedocs.io/en/latest/ for the Python API. + For detailed documentation on the tool, see https://matchms.readthedocs.io/en/latest/ for the Python API. Overview .. image:: https://github.com/RECETOX/galaxytools/raw/29e54e69dab6ab1263f56d35ea19f5d7f284d728/tools/matchms/images/matchms_galaxytools.png @@ -16,8 +15,7 @@ <token name="@HELP_matchms_networking@"> <![CDATA[ Documentation - For documentation on the tool see https://github.com/matchms/matchms/blob/master/README.rst - and https://matchms.readthedocs.io/en/latest/. + For documentation on the tool see https://matchms.readthedocs.io/en/latest/. **Upstream Tools** |
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| diff -r 1fd950c5586a -r e23c14cee5a9 macros.xml --- a/macros.xml Thu Nov 14 15:09:15 2024 +0000 +++ b/macros.xml Mon Jun 30 13:03:32 2025 +0000 |
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| @@ -1,5 +1,5 @@ <macros> - <token name="@TOOL_VERSION@">0.27.0</token> + <token name="@TOOL_VERSION@">0.30.2</token> <xml name="creator"> <creator> |
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| diff -r 1fd950c5586a -r e23c14cee5a9 matchms_metadata_merge.xml --- a/matchms_metadata_merge.xml Thu Nov 14 15:09:15 2024 +0000 +++ b/matchms_metadata_merge.xml Mon Jun 30 13:03:32 2025 +0000 |
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| @@ -1,4 +1,4 @@ -<tool id="matchms_metadata_merge" name="matchms metadata merge" version="@TOOL_VERSION@+galaxy0" profile="21.09"> +<tool id="matchms_metadata_merge" name="matchms metadata merge" version="@TOOL_VERSION@+galaxy0" profile="23.0" license="MIT"> <description>Merge metadata csv into MSP by a specified column</description> <macros> |
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| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/add_key/add_key_test2_out.msp --- a/test-data/add_key/add_key_test2_out.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/add_key/add_key_test2_out.msp Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| @@ -1,3 +1,4 @@ +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -8,7 +9,6 @@ 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 @@ -18,10 +18,11 @@ ADDUCT: [M]+ TOOL_USED: matchms NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 +COMPOUND_NAME: Phenanthrene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -32,7 +33,6 @@ 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 @@ -42,9 +42,9 @@ ADDUCT: [M]+ TOOL_USED: matchms NUM PEAKS: 5 -152.0619 0.1657993569424221 -176.062 0.24558560966311757 -177.06982 0.12764433529926775 -178.0775 1.0 -179.08078 0.16394988149600653 +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 1fd950c5586a -r e23c14cee5a9 test-data/add_key/out_matchms_add_key.msp --- a/test-data/add_key/out_matchms_add_key.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/add_key/out_matchms_add_key.msp Mon Jun 30 13:03:32 2025 +0000 |
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| @@ -5,63 +5,63 @@ 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 +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 @@ -70,41 +70,41 @@ 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 +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 @@ -112,32 +112,32 @@ 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 +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 @@ -145,30 +145,30 @@ 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 +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 @@ -176,24 +176,24 @@ 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/convert/harmonized_msp_out.msp --- a/test-data/convert/harmonized_msp_out.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/convert/harmonized_msp_out.msp Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| b'@@ -1,3 +1,4 @@\n+COMPOUND_NAME: Acephate\n SCANNUMBER: 1161\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -8,29 +9,29 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Acephate\n RETENTION_TIME: 1.232997\n PRECURSOR_MZ: 184.0194\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 16\n-90.09368 1128.0\n-93.11512 1241.0\n-95.10279 1118.0\n-101.31465 1152.0\n-102.90688 1322.0\n-103.98039 1201.0\n-112.01607 12289.0\n-112.99994 38027.0\n-115.00399 1634.0\n-124.98121 922.0\n-128.97701 9208.0\n-132.57193 1350.0\n-135.84808 1428.0\n-142.99275 16419.0\n-147.94205 1750.0\n-173.5094 2353.0\n-\n+90.09368\t1128.0\n+93.11512\t1241.0\n+95.10279\t1118.0\n+101.31465\t1152.0\n+102.90688\t1322.0\n+103.98039\t1201.0\n+112.01607\t12289.0\n+112.99994\t38027.0\n+115.00399\t1634.0\n+124.98121\t922.0\n+128.97701\t9208.0\n+132.57193\t1350.0\n+135.84808\t1428.0\n+142.99275\t16419.0\n+147.94205\t1750.0\n+173.5094\t2353.0\n+\n+COMPOUND_NAME: Carbaryl\n SCANNUMBER: 2257\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -41,14 +42,14 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Carbaryl\n RETENTION_TIME: 5.259445\n PRECURSOR_MZ: 202.0863\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 1\n-145.06491 1326147.0\n-\n+145.06491\t1326147.0\n+\n+COMPOUND_NAME: Dicrotophos\n SCANNUMBER: 1516\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -59,18 +60,18 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Dicrotophos\n RETENTION_TIME: 2.025499\n PRECURSOR_MZ: 238.0844\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 5\n-112.074 102027.0\n-112.07591 9070987.0\n-127.01563 3230337.0\n-193.02605 7897744.0\n-238.08437 2973124.0\n-\n+112.074\t102027.0\n+112.07591\t9070987.0\n+127.01563\t3230337.0\n+193.02605\t7897744.0\n+238.08437\t2973124.0\n+\n+COMPOUND_NAME: Dimethoate\n SCANNUMBER: 1865\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -81,21 +82,21 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Dimethoate\n RETENTION_TIME: 2.866696\n PRECURSOR_MZ: 230.0072\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 8\n-88.0219 548446.0\n-124.98233 183861.0\n-142.99275 722053.0\n-156.95422 80792.0\n-170.97 1426256.0\n-197.98123 240915.0\n-198.96501 5415933.0\n-230.00722 497851.0\n-\n+88.0219\t548446.0\n+124.98233\t183861.0\n+142.99275\t722053.0\n+156.95422\t80792.0\n+170.97\t1426256.0\n+197.98123\t240915.0\n+198.96501\t5415933.0\n+230.00722\t497851.0\n+\n+COMPOUND_NAME: Dimethomorph\n SCANNUMBER: 3852\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -106,35 +107,35 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Dimethomorph\n RETENTION_TIME: 7.060486\n PRECURSOR_MZ: 388.1316\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 22\n-114.05532 468862.0\n-125.01571 886745.0\n-138.99484 4138370.0\n-155.0705 425164.0\n-165.05519 15513399.0\n-165.06543 350695.0\n-195.08057 386226.0\n-215.0262 490061.0\n-223.07544 702025.0\n-227.02576 230514.0\n-229.04225 216308.0\n-235.07555 241142.0\n-238.09914 1323577.0\n-242.04929 2449236.0\n-243.02142 891584.0\n-257.03726 578874.0\n-258.04443 3232295.0\n-266.0943 358273.0\n-270.04492 608851.0\n-273.06772 3866006.0\n-286.03912 483547.0\n-301.06311 4060551.0\n-\n+114.05532\t468862.0\n+125.01571\t886745.0\n+138.99484\t4138370.0\n+155.0705\t425164.0\n+165.05519\t15513399.0\n+165.06543\t350695.0\n+195.08057\t386226.0\n+215.0262\t490061.0\n+223.07544\t702025.0\n+227.02576\t230514.0\n+229.04225\t216308.0\n+235.07555\t241142.0\n+238.09914\t1323577.0\n+242.04929\t2449236.0\n+243.02142\t891584.0\n+257.03726\t578874.0\n+258.04443\t3232295.0\n+266.0943\t358273.0\n+270.04492\t608851.0\n+273.06772\t3866006.0\n+286.03912\t483547.0\n+301.06311\t4060551.0\n+\n+COMPOUND_NAME: Methamidophos\n SCANNUMBER: 1009\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -145,17 +146,17 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICEN'..b': Propamocarb_2\n RETENTION_TIME: 1.081971\n PRECURSOR_MZ: 189.1603\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 2\n-86.0966 107829.0\n-102.05516 2507023.0\n-\n+86.0966\t107829.0\n+102.05516\t2507023.0\n+\n+COMPOUND_NAME: Formetanate_1\n SCANNUMBER: 711\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -5901,26 +5902,26 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Formetanate_1\n RETENTION_TIME: 0.7730471\n PRECURSOR_MZ: 222.1239\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 13\n-93.03365 1796.0\n-107.04935 1981.0\n-111.04435 82262.0\n-118.04142 1927.0\n-120.04462 150907.0\n-121.03984 67610.0\n-122.06016 5909.0\n-122.75254 1678.0\n-150.98424 1930.0\n-165.1024 143887.0\n-173.50876 2616.0\n-200.05632 2056.0\n-208.52768 2170.0\n-\n+93.03365\t1796.0\n+107.04935\t1981.0\n+111.04435\t82262.0\n+118.04142\t1927.0\n+120.04462\t150907.0\n+121.03984\t67610.0\n+122.06016\t5909.0\n+122.75254\t1678.0\n+150.98424\t1930.0\n+165.1024\t143887.0\n+173.50876\t2616.0\n+200.05632\t2056.0\n+208.52768\t2170.0\n+\n+COMPOUND_NAME: Formetanate_2\n SCANNUMBER: 1161\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -5931,28 +5932,28 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Formetanate_2\n RETENTION_TIME: 1.13043\n PRECURSOR_MZ: 222.1239\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 15\n-91.05441 6330.0\n-93.03365 27201.0\n-107.04935 4024.0\n-111.04435 131558.0\n-115.05429 3711.0\n-117.06996 5571.0\n-118.04177 4476.0\n-120.04462 274740.0\n-121.03984 113412.0\n-122.06016 7843.0\n-124.07605 4049.0\n-135.04427 4178.0\n-145.06488 3067.0\n-164.95049 3848.0\n-165.1024 263802.0\n-\n+91.05441\t6330.0\n+93.03365\t27201.0\n+107.04935\t4024.0\n+111.04435\t131558.0\n+115.05429\t3711.0\n+117.06996\t5571.0\n+118.04177\t4476.0\n+120.04462\t274740.0\n+121.03984\t113412.0\n+122.06016\t7843.0\n+124.07605\t4049.0\n+135.04427\t4178.0\n+145.06488\t3067.0\n+164.95049\t3848.0\n+165.1024\t263802.0\n+\n+COMPOUND_NAME: Mexacarbate\n SCANNUMBER: 1328\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -5963,18 +5964,18 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Mexacarbate\n RETENTION_TIME: 1.682191\n PRECURSOR_MZ: 223.1443\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 5\n-134.07283 2632951.0\n-136.07611 26036728.0\n-150.092 1572118.0\n-151.09932 54847764.0\n-166.12282 1541928.0\n-\n+134.07283\t2632951.0\n+136.07611\t26036728.0\n+150.092\t1572118.0\n+151.09932\t54847764.0\n+166.12282\t1541928.0\n+\n+COMPOUND_NAME: Monceren\n SCANNUMBER: 3999\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -5985,18 +5986,18 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Monceren\n RETENTION_TIME: 7.14553\n PRECURSOR_MZ: 329.1426\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 5\n-89.03881 550831.0\n-94.06543 635265.0\n-106.06545 446416.0\n-125.01307 512150.0\n-125.01532 37442116.0\n-\n+89.03881\t550831.0\n+94.06543\t635265.0\n+106.06545\t446416.0\n+125.01307\t512150.0\n+125.01532\t37442116.0\n+\n+COMPOUND_NAME: Desmedipham\n SCANNUMBER: 2271\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -6007,16 +6008,16 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Desmedipham\n RETENTION_TIME: 6.430396\n PRECURSOR_MZ: 301.1192\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 3\n-136.03947 1773399.0\n-154.04993 1002798.0\n-182.08162 6480130.0\n-\n+136.03947\t1773399.0\n+154.04993\t1002798.0\n+182.08162\t6480130.0\n+\n+COMPOUND_NAME: Phenmedipham\n SCANNUMBER: 2458\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -6027,12 +6028,11 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Phenmedipham\n RETENTION_TIME: 6.570995\n PRECURSOR_MZ: 301.1185\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 2\n-136.03947 2596929.0\n-168.06587 7038054.0\n-\n+136.03947\t2596929.0\n+168.06587\t7038054.0\n+\n' |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/convert/harmonized_msp_peakcomments_out.msp --- a/test-data/convert/harmonized_msp_peakcomments_out.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/convert/harmonized_msp_peakcomments_out.msp Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| b'@@ -1,3 +1,4 @@\n+COMPOUND_NAME: Acephate\n SCANNUMBER: 1161\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -8,29 +9,29 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Acephate\n RETENTION_TIME: 1.232997\n PRECURSOR_MZ: 184.0194\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 16\n-90.09368 1128.0\n-93.11512 1241.0\n-95.10279 1118.0\n-101.31465 1152.0\n-102.90688 1322.0\n-103.98039 1201.0\n-112.01607 12289.0\n-112.99994 38027.0\n-115.00399 1634.0\n-124.98121 922.0\n-128.97701 9208.0\n-132.57193 1350.0\n-135.84808 1428.0\n-142.99275 16419.0\n-147.94205 1750.0\n-173.5094 2353.0\n-\n+90.09368\t1128.0\n+93.11512\t1241.0\n+95.10279\t1118.0\n+101.31465\t1152.0\n+102.90688\t1322.0\n+103.98039\t1201.0\n+112.01607\t12289.0\n+112.99994\t38027.0\n+115.00399\t1634.0\n+124.98121\t922.0\n+128.97701\t9208.0\n+132.57193\t1350.0\n+135.84808\t1428.0\n+142.99275\t16419.0\n+147.94205\t1750.0\n+173.5094\t2353.0\n+\n+COMPOUND_NAME: Carbaryl\n SCANNUMBER: 2257\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -41,14 +42,14 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Carbaryl\n RETENTION_TIME: 5.259445\n PRECURSOR_MZ: 202.0863\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 1\n-145.06491 1326147.0 "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"\n-\n+145.06491\t1326147.0\t"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"\n+\n+COMPOUND_NAME: Dicrotophos\n SCANNUMBER: 1516\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -59,18 +60,18 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Dicrotophos\n RETENTION_TIME: 2.025499\n PRECURSOR_MZ: 238.0844\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 5\n-112.074 102027.0\n-112.07591 9070987.0 "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"\n-127.01563 3230337.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"\n-193.02605 7897744.0 "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"\n-238.08437 2973124.0 "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"\n-\n+112.074\t102027.0\n+112.07591\t9070987.0\t"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"\n+127.01563\t3230337.0\t"Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"\n+193.02605\t7897744.0\t"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"\n+238.08437\t2973124.0\t"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"\n+\n+COMPOUND_NAME: Dimethoate\n SCANNUMBER: 1865\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -81,21 +82,21 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Dimethoate\n RETENTION_TIME: 2.866696\n PRECURSOR_MZ: 230.0072\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 8\n-88.0219 548446.0 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True"\n-124.98233 183861.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"\n-142.99275 722053.0 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"\n-156.95422 80792.0 "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True"\n-170.97 1426256.0 "Theoretical m/z 17'..b'=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True"\n+151.09932\t54847764.0\t"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"\n+166.12282\t1541928.0\t"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"\n+\n+COMPOUND_NAME: Monceren\n SCANNUMBER: 3999\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -5985,18 +5986,18 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Monceren\n RETENTION_TIME: 7.14553\n PRECURSOR_MZ: 329.1426\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 5\n-89.03881 550831.0 "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"\n-94.06543 635265.0 "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"\n-106.06545 446416.0 "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"\n-125.01307 512150.0\n-125.01532 37442116.0 "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"\n-\n+89.03881\t550831.0\t"Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"\n+94.06543\t635265.0\t"Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"\n+106.06545\t446416.0\t"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"\n+125.01307\t512150.0\n+125.01532\t37442116.0\t"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"\n+\n+COMPOUND_NAME: Desmedipham\n SCANNUMBER: 2271\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -6007,16 +6008,16 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Desmedipham\n RETENTION_TIME: 6.430396\n PRECURSOR_MZ: 301.1192\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 3\n-136.03947 1773399.0 "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"\n-154.04993 1002798.0 "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"\n-182.08162 6480130.0 "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"\n-\n+136.03947\t1773399.0\t"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"\n+154.04993\t1002798.0\t"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"\n+182.08162\t6480130.0\t"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"\n+\n+COMPOUND_NAME: Phenmedipham\n SCANNUMBER: 2458\n IONMODE: positive\n SPECTRUMTYPE: Centroid\n@@ -6027,12 +6028,11 @@\n INSTRUMENT: LC Orbitrap Fusion Tribrid MS\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n-COMPOUND_NAME: Phenmedipham\n RETENTION_TIME: 6.570995\n PRECURSOR_MZ: 301.1185\n ADDUCT: [M+H]+\n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 2\n-136.03947 2596929.0 "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"\n-168.06587 7038054.0 "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"\n-\n+136.03947\t2596929.0\t"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"\n+168.06587\t7038054.0\t"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"\n+\n' |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/convert/metadata.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/convert/metadata.csv Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| b'@@ -0,0 +1,171 @@\n+adduct,authors,compound_name,formula,inchikey,instrument,instrument_type,ionization,ionmode,license,num_peaks,peak_comments,precursor_mz,retention_time,scannumber,smiles,spectrumtype\r\n+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Acephate,C4H10NO3PS,YASYVMFAVPKPKE-SECBINFHSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,16,,184.0194,1.232997,1161,COP(=O)(N=C(O)C)SC,Centroid\r\n+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Carbaryl,C12H11NO2,CVXBEEMKQHEXEN-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,1,"{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\'}",202.0863,5.259445,2257,CN=C(Oc1cccc2c1cccc2)O,Centroid\r\n+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dicrotophos,C8H16NO5P,VEENJGZXVHKXNB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{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\'}",238.0844,2.025499,1516,COP(=O)(OC(=CC(=O)N(C)C)C)OC,Centroid\r\n+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dimethoate,C5H12NO3PS2,MCWXGJITAZMZEV-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{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\'}",230.0072,2.866696,1865,CN=C(CSP(=S)(OC)OC)O,Centroid\r\n+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dimethomorph,C21H22NO4Cl,QNBTYORWCCMPQP-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{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 C14H8ClO\', 229.04225: \'Theoretical m/z 229.041467, Mass diff 0.001 (3.42 p'..b'ff 0 (0 ppm), Formula C6H7O2\', 115.05429: \'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7\', 117.06996: \'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9\', 118.04177: \'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O\', 120.04462: \'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True\', 121.03984: \'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O\', 122.06016: \'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True\', 124.07605: \'Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True\', 135.04427: \'Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2\', 145.06488: \'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O\', 165.1024: \'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True\'}",222.1239,1.13043,1161,CN=C(Oc1cccc(c1)N=CN(C)C)O,Centroid\r\n+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mexacarbate,C12H18N2O2,YNEVBPNZHBAYOA-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{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\'}",223.1443,1.682191,1328,CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O,Centroid\r\n+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Monceren,C19H21N2OCl,OGYFATSSENRIKG-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{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\'}",329.1426,7.14553,3999,Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1,Centroid\r\n+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Desmedipham,C16H16N2O4,WZJZMXBKUWKXTQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{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\'}",301.1192,6.430396,2271,CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O,Centroid\r\n+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Phenmedipham,C16H16N2O4,IDOWTHOLJBTAFI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,2,"{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\'}",301.1185,6.570995,2458,COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O,Centroid\r\n' |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/convert/metadata.json --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/convert/metadata.json Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| b'@@ -0,0 +1,6574 @@\n+[\n+ {\n+ "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",\n+ "collisionenergy": "",\n+ "comment": "",\n+ "formula": "C4H10NO3PS",\n+ "inchi": "",\n+ "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N",\n+ "instrument": "LC Orbitrap Fusion Tribrid MS",\n+ "instrumenttype": "LC-ESI-Orbitrap",\n+ "ionization": "ESI+",\n+ "ionmode": "Positive",\n+ "license": "CC BY-NC",\n+ "name": "Acephate",\n+ "num_peaks": "16",\n+ "precursormz": "184.0194",\n+ "precursortype": "[M+H]+",\n+ "retentiontime": "1.232997",\n+ "scannumber": "1161",\n+ "smiles": "COP(=O)(N=C(O)C)SC",\n+ "spectrumtype": "Centroid"\n+ },\n+ {\n+ "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",\n+ "collisionenergy": "",\n+ "comment": "",\n+ "formula": "C12H11NO2",\n+ "inchi": "",\n+ "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N",\n+ "instrument": "LC Orbitrap Fusion Tribrid MS",\n+ "instrumenttype": "LC-ESI-Orbitrap",\n+ "ionization": "ESI+",\n+ "ionmode": "Positive",\n+ "license": "CC BY-NC",\n+ "name": "Carbaryl",\n+ "num_peaks": "1",\n+ "peak_comments": {\n+ "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"\n+ },\n+ "precursormz": "202.0863",\n+ "precursortype": "[M+H]+",\n+ "retentiontime": "5.259445",\n+ "scannumber": "2257",\n+ "smiles": "CN=C(Oc1cccc2c1cccc2)O",\n+ "spectrumtype": "Centroid"\n+ },\n+ {\n+ "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",\n+ "collisionenergy": "",\n+ "comment": "",\n+ "formula": "C8H16NO5P",\n+ "inchi": "",\n+ "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N",\n+ "instrument": "LC Orbitrap Fusion Tribrid MS",\n+ "instrumenttype": "LC-ESI-Orbitrap",\n+ "ionization": "ESI+",\n+ "ionmode": "Positive",\n+ "license": "CC BY-NC",\n+ "name": "Dicrotophos",\n+ "num_peaks": "5",\n+ "peak_comments": {\n+ "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",\n+ "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",\n+ "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",\n+ "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"\n+ },\n+ "precursormz": "238.0844",\n+ "precursortype": "[M+H]+",\n+ "retentiontime": "2.025499",\n+ "scannumber": "1516",\n+ "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC",\n+ "spectrumtype": "Centroid"\n+ },\n+ {\n+ "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",\n+ "collisionenergy": "",\n+ "comment": "",\n+ "formula": "C5H12NO3PS2",\n+ "inchi": "",\n+ "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N",\n+ "instrument": "LC Orbitrap Fusion Tribrid MS",\n+ "instrumenttype": "LC-ESI-Orbitrap",\n+ "ionization": "ESI+",\n+ "ionmode": "Positive",\n+ "license": "CC BY-NC",\n+ "name": "Dimethoate",\n+ "num_peaks": "8",\n+ "peak_comments": {\n+ "88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True",\n+ "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",\n+ "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS",\n+ "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",\n+ "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",\n+ "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMI'..b', Annotation [C9H13NO-H]+, Rule of HR True",\n+ "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",\n+ "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"\n+ },\n+ "precursormz": "223.1443",\n+ "precursortype": "[M+H]+",\n+ "retentiontime": "1.682191",\n+ "scannumber": "1328",\n+ "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O",\n+ "spectrumtype": "Centroid"\n+ },\n+ {\n+ "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",\n+ "collisionenergy": "",\n+ "comment": "",\n+ "formula": "C19H21N2OCl",\n+ "inchi": "",\n+ "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N",\n+ "instrument": "LC Orbitrap Fusion Tribrid MS",\n+ "instrumenttype": "LC-ESI-Orbitrap",\n+ "ionization": "ESI+",\n+ "ionmode": "Positive",\n+ "license": "CC BY-NC",\n+ "name": "Monceren",\n+ "num_peaks": "5",\n+ "peak_comments": {\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",\n+ "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",\n+ "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",\n+ "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"\n+ },\n+ "precursormz": "329.1426",\n+ "precursortype": "[M+H]+",\n+ "retentiontime": "7.14553",\n+ "scannumber": "3999",\n+ "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1",\n+ "spectrumtype": "Centroid"\n+ },\n+ {\n+ "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",\n+ "collisionenergy": "",\n+ "comment": "",\n+ "formula": "C16H16N2O4",\n+ "inchi": "",\n+ "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N",\n+ "instrument": "LC Orbitrap Fusion Tribrid MS",\n+ "instrumenttype": "LC-ESI-Orbitrap",\n+ "ionization": "ESI+",\n+ "ionmode": "Positive",\n+ "license": "CC BY-NC",\n+ "name": "Desmedipham",\n+ "num_peaks": "3",\n+ "peak_comments": {\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",\n+ "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",\n+ "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"\n+ },\n+ "precursormz": "301.1192",\n+ "precursortype": "[M+H]+",\n+ "retentiontime": "6.430396",\n+ "scannumber": "2271",\n+ "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O",\n+ "spectrumtype": "Centroid"\n+ },\n+ {\n+ "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",\n+ "collisionenergy": "",\n+ "comment": "",\n+ "formula": "C16H16N2O4",\n+ "inchi": "",\n+ "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N",\n+ "instrument": "LC Orbitrap Fusion Tribrid MS",\n+ "instrumenttype": "LC-ESI-Orbitrap",\n+ "ionization": "ESI+",\n+ "ionmode": "Positive",\n+ "license": "CC BY-NC",\n+ "name": "Phenmedipham",\n+ "num_peaks": "2",\n+ "peak_comments": {\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",\n+ "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"\n+ },\n+ "precursormz": "301.1185",\n+ "precursortype": "[M+H]+",\n+ "retentiontime": "6.570995",\n+ "scannumber": "2458",\n+ "smiles": "COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O",\n+ "spectrumtype": "Centroid"\n+ }\n+]\n\\ No newline at end of file\n' |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/convert/metadata.tsv --- a/test-data/convert/metadata.tsv Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/convert/metadata.tsv Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| b"@@ -1,171 +1,171 @@\n-scannumber\tlicense\tadduct\tprecursor_mz\tpeak_comments\tspectrumtype\tinstrument\tsmiles\tformula\tauthors\tnum_peaks\tionmode\tcompound_name\tinstrument_type\tretention_time\tionization\tinchikey\n-1161\tCC BY-NC\t[M+H]+\t184.0194\t\tCentroid\tLC Orbitrap Fusion Tribrid MS\tCOP(=O)(N=C(O)C)SC\tC4H10NO3PS\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\t16\tpositive\tAcephate\tLC-ESI-Orbitrap\t1.232997\tESI+\tYASYVMFAVPKPKE-SECBINFHSA-N\n-2257\tCC BY-NC\t[M+H]+\t202.0863\t{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'}\tCentroid\tLC Orbitrap Fusion Tribrid MS\tCN=C(Oc1cccc2c1cccc2)O\tC12H11NO2\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\t1\tpositive\tCarbaryl\tLC-ESI-Orbitrap\t5.259445\tESI+\tCVXBEEMKQHEXEN-UHFFFAOYSA-N\n-1516\tCC BY-NC\t[M+H]+\t238.0844\t{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'}\tCentroid\tLC Orbitrap Fusion Tribrid MS\tCOP(=O)(OC(=CC(=O)N(C)C)C)OC\tC8H16NO5P\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\t5\tpositive\tDicrotophos\tLC-ESI-Orbitrap\t2.025499\tESI+\tVEENJGZXVHKXNB-UHFFFAOYSA-N\n-1865\tCC BY-NC\t[M+H]+\t230.0072\t{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'}\tCentroid\tLC Orbitrap Fusion Tribrid MS\tCN=C(CSP(=S)(OC)OC)O\tC5H12NO3PS2\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\t8\tpositive\tDimethoate\tLC-ESI-Orbitrap\t2.866696\tESI+\tMCWXGJITAZMZEV-UHFFFAOYSA-N\n-3852\tCC BY-NC\t[M+H]+\t388.1316\t{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 C14H8ClO', 229.04225: 'Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True', 235.07555: 'Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)"..b"1.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 115.05429: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06996: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.04177: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True', 135.04427: 'Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2', 145.06488: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}\t222.1239\t1.13043\t1161\tCN=C(Oc1cccc(c1)N=CN(C)C)O\tCentroid\r\n+[M+H]+\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\tMexacarbate\tC12H18N2O2\tYNEVBPNZHBAYOA-UHFFFAOYSA-N\tLC Orbitrap Fusion Tribrid MS\tLC-ESI-Orbitrap\tESI+\tpositive\tCC BY-NC\t5\t{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'}\t223.1443\t1.682191\t1328\tCN=C(Oc1cc(C)c(c(c1)C)N(C)C)O\tCentroid\r\n+[M+H]+\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\tMonceren\tC19H21N2OCl\tOGYFATSSENRIKG-UHFFFAOYSA-N\tLC Orbitrap Fusion Tribrid MS\tLC-ESI-Orbitrap\tESI+\tpositive\tCC BY-NC\t5\t{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'}\t329.1426\t7.14553\t3999\tClc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1\tCentroid\r\n+[M+H]+\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\tDesmedipham\tC16H16N2O4\tWZJZMXBKUWKXTQ-UHFFFAOYSA-N\tLC Orbitrap Fusion Tribrid MS\tLC-ESI-Orbitrap\tESI+\tpositive\tCC BY-NC\t3\t{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'}\t301.1192\t6.430396\t2271\tCCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O\tCentroid\r\n+[M+H]+\tBiomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\tPhenmedipham\tC16H16N2O4\tIDOWTHOLJBTAFI-UHFFFAOYSA-N\tLC Orbitrap Fusion Tribrid MS\tLC-ESI-Orbitrap\tESI+\tpositive\tCC BY-NC\t2\t{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'}\t301.1185\t6.570995\t2458\tCOC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O\tCentroid\r\n" |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/convert/ms_lima_output.msp --- a/test-data/convert/ms_lima_output.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/convert/ms_lima_output.msp Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| b'@@ -1,7 +1,7 @@\n+NAME: Acephate\n FORMULA: C4H10NO3PS\n INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N\n SMILES: COP(=O)(N=C(O)C)SC\n-NAME: Acephate\n RETENTIONTIME: 1.232997\n PRECURSORMZ: 184.0194\n PRECURSORTYPE: [M+H]+\n@@ -24,10 +24,10 @@\n 147.94205 1750.0\n 173.5094 2353.0\n \n+NAME: Carbaryl\n FORMULA: C12H11NO2\n INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N\n SMILES: CN=C(Oc1cccc2c1cccc2)O\n-NAME: Carbaryl\n RETENTIONTIME: 5.259445\n PRECURSORMZ: 202.0863\n PRECURSORTYPE: [M+H]+\n@@ -35,10 +35,10 @@\n NUM PEAKS: 1\n 145.06491 1326147.0\n \n+NAME: Dicrotophos\n FORMULA: C8H16NO5P\n INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N\n SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC\n-NAME: Dicrotophos\n RETENTIONTIME: 2.025499\n PRECURSORMZ: 238.0844\n PRECURSORTYPE: [M+H]+\n@@ -50,10 +50,10 @@\n 193.02605 7897744.0\n 238.08437 2973124.0\n \n+NAME: Dimethoate\n FORMULA: C5H12NO3PS2\n INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N\n SMILES: CN=C(CSP(=S)(OC)OC)O\n-NAME: Dimethoate\n RETENTIONTIME: 2.866696\n PRECURSORMZ: 230.0072\n PRECURSORTYPE: [M+H]+\n@@ -68,10 +68,10 @@\n 198.96501 5415933.0\n 230.00722 497851.0\n \n+NAME: Dimethomorph\n FORMULA: C21H22NO4Cl\n INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N\n SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl\n-NAME: Dimethomorph\n RETENTIONTIME: 7.060486\n PRECURSORMZ: 388.1316\n PRECURSORTYPE: [M+H]+\n@@ -100,10 +100,10 @@\n 286.03912 483547.0\n 301.06311 4060551.0\n \n+NAME: Methamidophos\n FORMULA: C2H8NO2PS\n INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N\n SMILES: COP(=O)(SC)N\n-NAME: Methamidophos\n RETENTIONTIME: 1.153307\n PRECURSORMZ: 142.0089\n PRECURSORTYPE: [M+H]+\n@@ -114,10 +114,10 @@\n 112.01607 2867923.0\n 127.99321 75837.0\n \n+NAME: Mevinphos\n FORMULA: C7H13O6P\n INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N\n SMILES: COC(=O)C=C(OP(=O)(OC)OC)C\n-NAME: Mevinphos\n RETENTIONTIME: 2.876307\n PRECURSORMZ: 225.0525\n PRECURSORTYPE: [M+H]+\n@@ -128,10 +128,10 @@\n 193.02605 1150190.0\n 225.05209 101872.0\n \n+NAME: Omethoate\n FORMULA: C5H12NO4PS\n INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N\n SMILES: CN=C(CSP(=O)(OC)OC)O\n-NAME: Omethoate\n RETENTIONTIME: 1.33423\n PRECURSORMZ: 214.0303\n PRECURSORTYPE: [M+H]+\n@@ -143,10 +143,10 @@\n 128.97701 47970.0\n 142.99275 4310988.0\n \n+NAME: Temephos\n FORMULA: C16H20O6P2S3\n INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N\n SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC\n-NAME: Temephos\n RETENTIONTIME: 7.736881\n PRECURSORMZ: 466.9978\n PRECURSORTYPE: [M+H]+\n@@ -197,10 +197,10 @@\n 357.03922 75786.0\n 387.9765 125383.0\n \n+NAME: Trichlorfon\n FORMULA: C4H8O4Cl3P\n INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N\n SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC\n-NAME: Trichlorfon\n RETENTIONTIME: 2.242985\n PRECURSORMZ: 256.9308\n PRECURSORTYPE: [M+H]+\n@@ -211,10 +211,10 @@\n 112.99994 32292.0\n 127.01563 3150219.0\n \n+NAME: Vamidothion\n FORMULA: C8H18NO4PS2\n INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N\n SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O\n-NAME: Vamidothion\n RETENTIONTIME: 2.914602\n PRECURSORMZ: 288.0491\n PRECURSORTYPE: [M+H]+\n@@ -224,10 +224,10 @@\n 146.06366 10321336.0\n 288.04907 1456244.0\n \n+NAME: Aldicarb sulfone\n FORMULA: C7H14N2O4S\n INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N\n SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O\n-NAME: Aldicarb sulfone\n RETENTIONTIME: 1.483623\n PRECURSORMZ: 223.075\n PRECURSORTYPE: [M+H]+\n@@ -243,10 +243,10 @@\n 223.06381 99297.0\n 223.07454 90546.0\n \n+NAME: Benfuracarb\n FORMULA: C20H30N2O5S\n INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N\n SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C\n-NAME: Benfuracarb\n RETENTIONTIME: 7.163228\n PRECURSORMZ: 411.1956\n PRECURSORTYPE: [M+H]+\n@@ -275,10 +275,10 @@\n 177.03709 172641.0\n 195.04765 2265269.0\n \n+NAME: Butoxycarboxim\n FORMULA: C7H14N2O4S\n INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N\n SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O\n-NAME: Butoxycarboxim\n RETENTIONTIME: 1.483623\n PRECURSORMZ: 223.075\n PRECURSORTYPE: [M+H]+\n@@ -294,10 +294,10 @@\n 223.06381 99297.0\n 223.07454 90546.0\n \n+NAME: Furathiocarb\n FORMULA: C18H26N2O5S\n INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N\n SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C\n-NAME: Furathiocarb\n RETENTIONTIME: 7.19165\n PRECURSORMZ: 383.1642\n PRECURSORTY'..b'0 @@\n 313.03952 12618725.0\n 411.11246 2380661.0\n \n+NAME: Spinosad\n FORMULA: C41H65NO10\n INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N\n SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC\n-NAME: Spinosad\n RETENTIONTIME: 6.884336\n PRECURSORMZ: 732.4695\n PRECURSORTYPE: [M+H]+\n@@ -4567,10 +4567,10 @@\n 201.0916 354498.0\n 225.09103 339682.0\n \n+NAME: Spirotetramat\n FORMULA: C21H27NO5\n INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N\n SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C\n-NAME: Spirotetramat\n RETENTIONTIME: 6.637813\n PRECURSORMZ: 374.1972\n PRECURSORTYPE: [M+H]+\n@@ -4602,10 +4602,10 @@\n 270.14972 5260680.0\n 302.17508 467268.0\n \n+NAME: Spinetoram J\n FORMULA: C42H69NO10\n INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N\n SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C\n-NAME: Spinetoram J\n RETENTIONTIME: 6.875065\n PRECURSORMZ: 748.4996\n PRECURSORTYPE: [M+H]+\n@@ -4631,10 +4631,10 @@\n 203.10715 581698.0\n 217.12222 236328.0\n \n+NAME: Hydramethylnon\n FORMULA: C25H24N4F6\n INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N\n SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F\n-NAME: Hydramethylnon\n RETENTIONTIME: 6.67979\n PRECURSORMZ: 495.1986\n PRECURSORTYPE: [M+H]+\n@@ -4689,10 +4689,10 @@\n 368.08932 5815862.0\n 495.20059 2433116.0\n \n+NAME: Aminocarb_1\n FORMULA: C11H16N2O2\n INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N\n SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O\n-NAME: Aminocarb_1\n RETENTIONTIME: 0.8035756\n PRECURSORMZ: 209.129\n PRECURSORTYPE: [M+H]+\n@@ -4704,10 +4704,10 @@\n 137.08363 8823033.0\n 152.10725 186336.0\n \n+NAME: Aminocarb_2\n FORMULA: C11H16N2O2\n INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N\n SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O\n-NAME: Aminocarb_2\n RETENTIONTIME: 1.13997\n PRECURSORMZ: 209.129\n PRECURSORTYPE: [M+H]+\n@@ -4719,10 +4719,10 @@\n 137.08363 12201258.0\n 152.10725 242082.0\n \n+NAME: Propamocarb_1\n FORMULA: C9H20N2O2\n INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N\n SMILES: CCCOC(=NCCCN(C)C)O\n-NAME: Propamocarb_1\n RETENTIONTIME: 0.7535679\n PRECURSORMZ: 189.1603\n PRECURSORTYPE: [M+H]+\n@@ -4731,10 +4731,10 @@\n 86.0966 201548.0\n 102.05516 5038638.0\n \n+NAME: Propamocarb_2\n FORMULA: C9H20N2O2\n INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N\n SMILES: CCCOC(=NCCCN(C)C)O\n-NAME: Propamocarb_2\n RETENTIONTIME: 1.081971\n PRECURSORMZ: 189.1603\n PRECURSORTYPE: [M+H]+\n@@ -4743,10 +4743,10 @@\n 86.0966 107829.0\n 102.05516 2507023.0\n \n+NAME: Formetanate_1\n FORMULA: C11H15N3O2\n INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N\n SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O\n-NAME: Formetanate_1\n RETENTIONTIME: 0.7730471\n PRECURSORMZ: 222.1239\n PRECURSORTYPE: [M+H]+\n@@ -4766,10 +4766,10 @@\n 200.05632 2056.0\n 208.52768 2170.0\n \n+NAME: Formetanate_2\n FORMULA: C11H15N3O2\n INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N\n SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O\n-NAME: Formetanate_2\n RETENTIONTIME: 1.13043\n PRECURSORMZ: 222.1239\n PRECURSORTYPE: [M+H]+\n@@ -4791,10 +4791,10 @@\n 164.95049 3848.0\n 165.1024 263802.0\n \n+NAME: Mexacarbate\n FORMULA: C12H18N2O2\n INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N\n SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O\n-NAME: Mexacarbate\n RETENTIONTIME: 1.682191\n PRECURSORMZ: 223.1443\n PRECURSORTYPE: [M+H]+\n@@ -4806,10 +4806,10 @@\n 151.09932 54847764.0\n 166.12282 1541928.0\n \n+NAME: Monceren\n FORMULA: C19H21N2OCl\n INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N\n SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1\n-NAME: Monceren\n RETENTIONTIME: 7.14553\n PRECURSORMZ: 329.1426\n PRECURSORTYPE: [M+H]+\n@@ -4821,10 +4821,10 @@\n 125.01307 512150.0\n 125.01532 37442116.0\n \n+NAME: Desmedipham\n FORMULA: C16H16N2O4\n INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N\n SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O\n-NAME: Desmedipham\n RETENTIONTIME: 6.430396\n PRECURSORMZ: 301.1192\n PRECURSORTYPE: [M+H]+\n@@ -4834,10 +4834,10 @@\n 154.04993 1002798.0\n 182.08162 6480130.0\n \n+NAME: Phenmedipham\n FORMULA: C16H16N2O4\n INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N\n SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O\n-NAME: Phenmedipham\n RETENTIONTIME: 6.570995\n PRECURSORMZ: 301.1185\n PRECURSORTYPE: [M+H]+\n' |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/convert/msp_out.msp --- a/test-data/convert/msp_out.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/convert/msp_out.msp Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| b'@@ -1,3 +1,4 @@\n+COMPOUND_NAME: Acephate\n SCANNUMBER: 1161\n IONMODE: Positive\n SPECTRUMTYPE: Centroid\n@@ -10,30 +11,30 @@\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n COMMENT: \n-COMPOUND_NAME: Acephate\n RETENTION_TIME: 1.232997\n PRECURSOR_MZ: 184.0194\n ADDUCT: [M+H]+\n COLLISION_ENERGY: \n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 16\n-90.09368 1128.0\n-93.11512 1241.0\n-95.10279 1118.0\n-101.31465 1152.0\n-102.90688 1322.0\n-103.98039 1201.0\n-112.01607 12289.0\n-112.99994 38027.0\n-115.00399 1634.0\n-124.98121 922.0\n-128.97701 9208.0\n-132.57193 1350.0\n-135.84808 1428.0\n-142.99275 16419.0\n-147.94205 1750.0\n-173.5094 2353.0\n-\n+90.09368\t1128.0\n+93.11512\t1241.0\n+95.10279\t1118.0\n+101.31465\t1152.0\n+102.90688\t1322.0\n+103.98039\t1201.0\n+112.01607\t12289.0\n+112.99994\t38027.0\n+115.00399\t1634.0\n+124.98121\t922.0\n+128.97701\t9208.0\n+132.57193\t1350.0\n+135.84808\t1428.0\n+142.99275\t16419.0\n+147.94205\t1750.0\n+173.5094\t2353.0\n+\n+COMPOUND_NAME: Carbaryl\n SCANNUMBER: 2257\n IONMODE: Positive\n SPECTRUMTYPE: Centroid\n@@ -46,15 +47,15 @@\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n COMMENT: \n-COMPOUND_NAME: Carbaryl\n RETENTION_TIME: 5.259445\n PRECURSOR_MZ: 202.0863\n ADDUCT: [M+H]+\n COLLISION_ENERGY: \n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 1\n-145.06491 1326147.0\n-\n+145.06491\t1326147.0\n+\n+COMPOUND_NAME: Dicrotophos\n SCANNUMBER: 1516\n IONMODE: Positive\n SPECTRUMTYPE: Centroid\n@@ -67,19 +68,19 @@\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n COMMENT: \n-COMPOUND_NAME: Dicrotophos\n RETENTION_TIME: 2.025499\n PRECURSOR_MZ: 238.0844\n ADDUCT: [M+H]+\n COLLISION_ENERGY: \n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 5\n-112.074 102027.0\n-112.07591 9070987.0\n-127.01563 3230337.0\n-193.02605 7897744.0\n-238.08437 2973124.0\n-\n+112.074\t102027.0\n+112.07591\t9070987.0\n+127.01563\t3230337.0\n+193.02605\t7897744.0\n+238.08437\t2973124.0\n+\n+COMPOUND_NAME: Dimethoate\n SCANNUMBER: 1865\n IONMODE: Positive\n SPECTRUMTYPE: Centroid\n@@ -92,22 +93,22 @@\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n COMMENT: \n-COMPOUND_NAME: Dimethoate\n RETENTION_TIME: 2.866696\n PRECURSOR_MZ: 230.0072\n ADDUCT: [M+H]+\n COLLISION_ENERGY: \n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 8\n-88.0219 548446.0\n-124.98233 183861.0\n-142.99275 722053.0\n-156.95422 80792.0\n-170.97 1426256.0\n-197.98123 240915.0\n-198.96501 5415933.0\n-230.00722 497851.0\n-\n+88.0219\t548446.0\n+124.98233\t183861.0\n+142.99275\t722053.0\n+156.95422\t80792.0\n+170.97\t1426256.0\n+197.98123\t240915.0\n+198.96501\t5415933.0\n+230.00722\t497851.0\n+\n+COMPOUND_NAME: Dimethomorph\n SCANNUMBER: 3852\n IONMODE: Positive\n SPECTRUMTYPE: Centroid\n@@ -120,36 +121,36 @@\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n COMMENT: \n-COMPOUND_NAME: Dimethomorph\n RETENTION_TIME: 7.060486\n PRECURSOR_MZ: 388.1316\n ADDUCT: [M+H]+\n COLLISION_ENERGY: \n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 22\n-114.05532 468862.0\n-125.01571 886745.0\n-138.99484 4138370.0\n-155.0705 425164.0\n-165.05519 15513399.0\n-165.06543 350695.0\n-195.08057 386226.0\n-215.0262 490061.0\n-223.07544 702025.0\n-227.02576 230514.0\n-229.04225 216308.0\n-235.07555 241142.0\n-238.09914 1323577.0\n-242.04929 2449236.0\n-243.02142 891584.0\n-257.03726 578874.0\n-258.04443 3232295.0\n-266.0943 358273.0\n-270.04492 608851.0\n-273.06772 3866006.0\n-286.03912 483547.0\n-301.06311 4060551.0\n-\n+114.05532\t468862.0\n+125.01571\t886745.0\n+138.99484\t4138370.0\n+155.0705\t425164.0\n+165.05519\t15513399.0\n+165.06543\t350695.0\n+195.08057\t386226.0\n+215.0262\t490061.0\n+223.07544\t702025.0\n+227.02576\t230514.0\n+229.04225\t216308.0\n+235.07555\t241142.0\n+238.09914\t1323577.0\n+242.04929\t2449236.0\n+243.02142\t891584.0\n+257.03726\t578874.0\n+258.04443\t3232295.0\n+266.0943\t358273.0\n+270.04492\t608851.0\n+273.06772\t3866006.0\n+286.03912\t483547.0\n+301.06311\t4060551.0\n+\n+COMPOUND_NAME: Methamidophos\n SCANNUMBER: 1009\n IONMODE: Positive\n SPECTRUMTYPE: Centroid\n@@ -162,18 +163,18 @@\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n COMMENT: \n-COMPOUND_NAME: Methamidophos\n RETENTION_TIME: 1.153307\n PRECURSOR_MZ: 142.00'..b'N: ESI+\n LICENSE: CC BY-NC\n COMMENT: \n-COMPOUND_NAME: Propamocarb_2\n RETENTION_TIME: 1.081971\n PRECURSOR_MZ: 189.1603\n ADDUCT: [M+H]+\n COLLISION_ENERGY: \n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 2\n-86.0966 107829.0\n-102.05516 2507023.0\n-\n+86.0966\t107829.0\n+102.05516\t2507023.0\n+\n+COMPOUND_NAME: Formetanate_1\n SCANNUMBER: 711\n IONMODE: Positive\n SPECTRUMTYPE: Centroid\n@@ -6395,27 +6396,27 @@\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n COMMENT: \n-COMPOUND_NAME: Formetanate_1\n RETENTION_TIME: 0.7730471\n PRECURSOR_MZ: 222.1239\n ADDUCT: [M+H]+\n COLLISION_ENERGY: \n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 13\n-93.03365 1796.0\n-107.04935 1981.0\n-111.04435 82262.0\n-118.04142 1927.0\n-120.04462 150907.0\n-121.03984 67610.0\n-122.06016 5909.0\n-122.75254 1678.0\n-150.98424 1930.0\n-165.1024 143887.0\n-173.50876 2616.0\n-200.05632 2056.0\n-208.52768 2170.0\n-\n+93.03365\t1796.0\n+107.04935\t1981.0\n+111.04435\t82262.0\n+118.04142\t1927.0\n+120.04462\t150907.0\n+121.03984\t67610.0\n+122.06016\t5909.0\n+122.75254\t1678.0\n+150.98424\t1930.0\n+165.1024\t143887.0\n+173.50876\t2616.0\n+200.05632\t2056.0\n+208.52768\t2170.0\n+\n+COMPOUND_NAME: Formetanate_2\n SCANNUMBER: 1161\n IONMODE: Positive\n SPECTRUMTYPE: Centroid\n@@ -6428,29 +6429,29 @@\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n COMMENT: \n-COMPOUND_NAME: Formetanate_2\n RETENTION_TIME: 1.13043\n PRECURSOR_MZ: 222.1239\n ADDUCT: [M+H]+\n COLLISION_ENERGY: \n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 15\n-91.05441 6330.0\n-93.03365 27201.0\n-107.04935 4024.0\n-111.04435 131558.0\n-115.05429 3711.0\n-117.06996 5571.0\n-118.04177 4476.0\n-120.04462 274740.0\n-121.03984 113412.0\n-122.06016 7843.0\n-124.07605 4049.0\n-135.04427 4178.0\n-145.06488 3067.0\n-164.95049 3848.0\n-165.1024 263802.0\n-\n+91.05441\t6330.0\n+93.03365\t27201.0\n+107.04935\t4024.0\n+111.04435\t131558.0\n+115.05429\t3711.0\n+117.06996\t5571.0\n+118.04177\t4476.0\n+120.04462\t274740.0\n+121.03984\t113412.0\n+122.06016\t7843.0\n+124.07605\t4049.0\n+135.04427\t4178.0\n+145.06488\t3067.0\n+164.95049\t3848.0\n+165.1024\t263802.0\n+\n+COMPOUND_NAME: Mexacarbate\n SCANNUMBER: 1328\n IONMODE: Positive\n SPECTRUMTYPE: Centroid\n@@ -6463,19 +6464,19 @@\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n COMMENT: \n-COMPOUND_NAME: Mexacarbate\n RETENTION_TIME: 1.682191\n PRECURSOR_MZ: 223.1443\n ADDUCT: [M+H]+\n COLLISION_ENERGY: \n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 5\n-134.07283 2632951.0\n-136.07611 26036728.0\n-150.092 1572118.0\n-151.09932 54847764.0\n-166.12282 1541928.0\n-\n+134.07283\t2632951.0\n+136.07611\t26036728.0\n+150.092\t1572118.0\n+151.09932\t54847764.0\n+166.12282\t1541928.0\n+\n+COMPOUND_NAME: Monceren\n SCANNUMBER: 3999\n IONMODE: Positive\n SPECTRUMTYPE: Centroid\n@@ -6488,19 +6489,19 @@\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n COMMENT: \n-COMPOUND_NAME: Monceren\n RETENTION_TIME: 7.14553\n PRECURSOR_MZ: 329.1426\n ADDUCT: [M+H]+\n COLLISION_ENERGY: \n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 5\n-89.03881 550831.0\n-94.06543 635265.0\n-106.06545 446416.0\n-125.01307 512150.0\n-125.01532 37442116.0\n-\n+89.03881\t550831.0\n+94.06543\t635265.0\n+106.06545\t446416.0\n+125.01307\t512150.0\n+125.01532\t37442116.0\n+\n+COMPOUND_NAME: Desmedipham\n SCANNUMBER: 2271\n IONMODE: Positive\n SPECTRUMTYPE: Centroid\n@@ -6513,17 +6514,17 @@\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n COMMENT: \n-COMPOUND_NAME: Desmedipham\n RETENTION_TIME: 6.430396\n PRECURSOR_MZ: 301.1192\n ADDUCT: [M+H]+\n COLLISION_ENERGY: \n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 3\n-136.03947 1773399.0\n-154.04993 1002798.0\n-182.08162 6480130.0\n-\n+136.03947\t1773399.0\n+154.04993\t1002798.0\n+182.08162\t6480130.0\n+\n+COMPOUND_NAME: Phenmedipham\n SCANNUMBER: 2458\n IONMODE: Positive\n SPECTRUMTYPE: Centroid\n@@ -6536,13 +6537,12 @@\n IONIZATION: ESI+\n LICENSE: CC BY-NC\n COMMENT: \n-COMPOUND_NAME: Phenmedipham\n RETENTION_TIME: 6.570995\n PRECURSOR_MZ: 301.1185\n ADDUCT: [M+H]+\n COLLISION_ENERGY: \n INSTRUMENT_TYPE: LC-ESI-Orbitrap\n NUM PEAKS: 2\n-136.03947 2596929.0\n-168.06587 7038054.0\n-\n+136.03947\t2596929.0\n+168.06587\t7038054.0\n+\n' |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/filtering/clean_metadata.msp --- a/test-data/filtering/clean_metadata.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/filtering/clean_metadata.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -1,197 +1,197 @@ +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None 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 +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 +COMPOUND_NAME: C002 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C002 RETENTION_TIME: 520.25 RETENTION_INDEX: 1234.5 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 +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 +COMPOUND_NAME: C003 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C003 RETENTION_TIME: 483.67 RETENTION_INDEX: None 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 +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 +COMPOUND_NAME: C004 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C004 RETENTION_TIME: 473.48 RETENTION_INDEX: None 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 +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 +COMPOUND_NAME: C005 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C005 RETENTION_TIME: 41.72 RETENTION_INDEX: None 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/filtering/default_filters.msp --- a/test-data/filtering/default_filters.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/filtering/default_filters.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -1,199 +1,199 @@ +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None CHARGE: -1 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 +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 +COMPOUND_NAME: C002 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C002 RETENTION_TIME: 520.25 RETENTION_INDEX: 1234.5 CHARGE: -1 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 +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 +COMPOUND_NAME: C003 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C003 RETENTION_TIME: 483.67 CHARGE: -1 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 +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 +COMPOUND_NAME: C004 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C004 RETENTION_TIME: 473.48 CHARGE: -1 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 +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 +COMPOUND_NAME: C005 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C005 RETENTION_TIME: 41.72 CHARGE: -1 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/filtering/derive_precursor_mz_out.msp --- a/test-data/filtering/derive_precursor_mz_out.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/filtering/derive_precursor_mz_out.msp Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| @@ -1,3 +1,4 @@ +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -8,7 +9,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ @@ -18,10 +18,11 @@ PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 +COMPOUND_NAME: Phenanthrene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -32,7 +33,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Phenanthrene RETENTION_TIME: None RETENTION_INDEX: 1832.9 ADDUCT: [M]+ @@ -42,9 +42,9 @@ PARENT_MASS: 177.070224 PRECURSOR_MZ: 177.06967542009076 NUM PEAKS: 5 -152.0619 0.1657993569424221 -176.062 0.24558560966311757 -177.06982 0.12764433529926775 -178.0775 1.0 -179.08078 0.16394988149600653 +152.0619 0.1657993569424221 +176.062 0.24558560966311757 +177.06982 0.12764433529926775 +178.0775 1.0 +179.08078 0.16394988149600653 |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/filtering/mz_range.msp --- a/test-data/filtering/mz_range.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/filtering/mz_range.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -1,129 +1,129 @@ +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 41 -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 +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 +COMPOUND_NAME: C002 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C002 RETENTION_TIME: 520.25 RETENTION_INDEX: 1234.5 NUM PEAKS: 16 -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 +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 +COMPOUND_NAME: C003 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C003 RETENTION_TIME: 483.67 NUM PEAKS: 11 -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 +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 +COMPOUND_NAME: C004 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C004 RETENTION_TIME: 473.48 NUM PEAKS: 10 -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 +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 +COMPOUND_NAME: C005 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C005 RETENTION_TIME: 41.72 NUM PEAKS: 19 -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 +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 1fd950c5586a -r e23c14cee5a9 test-data/filtering/normalise_intensities.msp --- a/test-data/filtering/normalise_intensities.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/filtering/normalise_intensities.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| b'@@ -1,194 +1,194 @@\n+COMPOUND_NAME: C001\n IONMODE: negative\n SPECTRUMTYPE: Centroid\n-COMPOUND_NAME: C001\n RETENTION_TIME: 38.74\n RETENTION_INDEX: None\n NUM PEAKS: 57\n-138.9121 0.31238713555387226\n-148.9337 0.03093306182282099\n-175.0641 0.8212827951680125\n-186.1095 0.08204982258791635\n-196.8658 0.6559932163262051\n-198.8647 0.6651371915222478\n-200.8848 0.23744477531380626\n-206.9034 0.8013745219687375\n-216.9205 1.0\n-234.0134 0.0782063439003671\n-254.8252 0.7282800074828951\n-256.8215 0.9622769161885076\n-258.8237 0.4763537140000675\n-266.8652 0.30071259242448867\n-268.8537 0.09477374975849262\n-306.9914 0.09719532503059093\n-312.7841 0.30826464301376666\n-316.7777 0.3291912033047409\n-322.8157 0.1937471210787636\n-324.9549 0.2643519782137348\n-334.849 0.12814188059875428\n-342.8093 0.10076000453880525\n-349.9455 0.06288990023828728\n-350.9875 0.18863026217733847\n-351.941 0.06028888882073866\n-366.8281 0.09978532677864431\n-370.7418 0.29948334289140294\n-372.7383 0.5941806076478868\n-382.8218 0.3930228749651156\n-384.8177 0.2548937827568335\n-392.7685 0.33468631642219476\n-413.2664 0.1216236349083192\n-426.7772 0.1665751647616974\n-428.7834 0.262351377128715\n-434.7287 0.3049380667756389\n-436.8161 0.11363104420121628\n-440.7322 0.32516890182380237\n-442.7401 0.25367480687076976\n-450.7016 0.268730177228078\n-460.7076 0.13889274619185038\n-462.7862 0.06512774590050817\n-484.7242 0.13107299809554185\n-486.7743 0.14984380989766222\n-488.6825 0.376229111528872\n-492.744 0.23498572423077985\n-494.8953 0.22046305013846423\n-498.8794 0.20888946475832396\n-500.8484 0.19997396320500985\n-502.7832 0.10941688619559184\n-510.763 0.15302388699601627\n-518.7415 0.13013699218282798\n-546.6093 0.2201034418250904\n-550.6949 0.18721924576097057\n-566.5977 0.15860704680182902\n-612.6927 0.061506545999871196\n-676.6436 0.06080508591528995\n-800.4451 0.08562814917948829\n+138.9121\t0.31238713555387226\n+148.9337\t0.03093306182282099\n+175.0641\t0.8212827951680125\n+186.1095\t0.08204982258791635\n+196.8658\t0.6559932163262051\n+198.8647\t0.6651371915222478\n+200.8848\t0.23744477531380626\n+206.9034\t0.8013745219687375\n+216.9205\t1.0\n+234.0134\t0.0782063439003671\n+254.8252\t0.7282800074828951\n+256.8215\t0.9622769161885076\n+258.8237\t0.4763537140000675\n+266.8652\t0.30071259242448867\n+268.8537\t0.09477374975849262\n+306.9914\t0.09719532503059093\n+312.7841\t0.30826464301376666\n+316.7777\t0.3291912033047409\n+322.8157\t0.1937471210787636\n+324.9549\t0.2643519782137348\n+334.849\t0.12814188059875428\n+342.8093\t0.10076000453880525\n+349.9455\t0.06288990023828728\n+350.9875\t0.18863026217733847\n+351.941\t0.06028888882073866\n+366.8281\t0.09978532677864431\n+370.7418\t0.29948334289140294\n+372.7383\t0.5941806076478868\n+382.8218\t0.3930228749651156\n+384.8177\t0.2548937827568335\n+392.7685\t0.33468631642219476\n+413.2664\t0.1216236349083192\n+426.7772\t0.1665751647616974\n+428.7834\t0.262351377128715\n+434.7287\t0.3049380667756389\n+436.8161\t0.11363104420121628\n+440.7322\t0.32516890182380237\n+442.7401\t0.25367480687076976\n+450.7016\t0.268730177228078\n+460.7076\t0.13889274619185038\n+462.7862\t0.06512774590050817\n+484.7242\t0.13107299809554185\n+486.7743\t0.14984380989766222\n+488.6825\t0.376229111528872\n+492.744\t0.23498572423077985\n+494.8953\t0.22046305013846423\n+498.8794\t0.20888946475832396\n+500.8484\t0.19997396320500985\n+502.7832\t0.10941688619559184\n+510.763\t0.15302388699601627\n+518.7415\t0.13013699218282798\n+546.6093\t0.2201034418250904\n+550.6949\t0.18721924576097057\n+566.5977\t0.15860704680182902\n+612.6927\t0.061506545999871196\n+676.6436\t0.06080508591528995\n+800.4451\t0.08562814917948829\n \n+COMPOUND_NAME: C002\n IONMODE: negative\n SPECTRUMTYPE: Centroid\n-COMPOUND_NAME: C002\n RETENTION_TIME: 520.25\n RETENTION_INDEX: 1234.5\n NUM PEAKS: 35\n-131.1733 0.0018370867419900284\n-267.2688 0.005686981655625982\n-279.0196 0.0018132970906277511\n-289.6491 0.04332185234360982\n-301.1565 0.014148024487841387\n-3'..b'763386867055\n-1046.7131 0.0015906756058816994\n-1058.1594 0.00506614361447774\n-1059.1626 0.0016160049240511426\n-1071.1639 0.0037806052815603864\n-1072.1671 0.0012462539997079428\n+265.2529\t0.0027793206039538215\n+266.2564\t0.00034733340430054716\n+279.6362\t0.0072989959038771346\n+280.6546\t0.002163778266032735\n+288.6414\t0.049436024927126176\n+378.2093\t0.0037436610481220017\n+379.1966\t0.0007096996877780199\n+522.3565\t1.0\n+523.354\t0.29384865685493955\n+549.3267\t0.015478600450010918\n+576.2749\t0.0018060599048590942\n+577.3074\t0.0005756721239330571\n+617.2778\t0.0005681454143142512\n+625.4543\t0.0009879705613649104\n+796.9808\t0.0033198455052339984\n+797.9841\t0.0015573701420036753\n+809.9883\t0.0030801977705220513\n+810.9916\t0.0016141198844341264\n+1043.7028\t0.035297475152995465\n+1044.7068\t0.020362011126266247\n+1045.706\t0.0068462763386867055\n+1046.7131\t0.0015906756058816994\n+1058.1594\t0.00506614361447774\n+1059.1626\t0.0016160049240511426\n+1071.1639\t0.0037806052815603864\n+1072.1671\t0.0012462539997079428\n \n+COMPOUND_NAME: C004\n IONMODE: negative\n SPECTRUMTYPE: Centroid\n-COMPOUND_NAME: C004\n RETENTION_TIME: 473.48\n NUM PEAKS: 24\n-124.1405 0.0005181964913289414\n-170.2437 9.837442556482469e-05\n-275.6336 0.002226328996889195\n-296.147 0.015137694616192635\n-482.3247 0.011589847063758851\n-483.3283 0.00288178272643532\n-496.34 1.0\n-497.3442 0.2653231515567137\n-498.3462 0.04232013408533278\n-499.3493 0.005420441717160338\n-770.964 0.003915707588825487\n-771.9675 0.0018021637295703144\n-783.9721 0.0007822882222085712\n-784.9749 0.0002880447335267696\n-949.6233 0.0006367701791743273\n-950.6274 0.00029216205711611197\n-991.6726 0.11294353509394345\n-992.6749 0.06067284320350776\n-993.6787 0.01901492598860482\n-994.6801 0.004257539105397458\n-1017.6897 0.013371955835345416\n-1018.6656 0.00958844553208827\n-1019.6555 0.004583362385803359\n-1020.6591 0.0009913747329363162\n+124.1405\t0.0005181964913289414\n+170.2437\t9.837442556482469e-05\n+275.6336\t0.002226328996889195\n+296.147\t0.015137694616192635\n+482.3247\t0.011589847063758851\n+483.3283\t0.00288178272643532\n+496.34\t1.0\n+497.3442\t0.2653231515567137\n+498.3462\t0.04232013408533278\n+499.3493\t0.005420441717160338\n+770.964\t0.003915707588825487\n+771.9675\t0.0018021637295703144\n+783.9721\t0.0007822882222085712\n+784.9749\t0.0002880447335267696\n+949.6233\t0.0006367701791743273\n+950.6274\t0.00029216205711611197\n+991.6726\t0.11294353509394345\n+992.6749\t0.06067284320350776\n+993.6787\t0.01901492598860482\n+994.6801\t0.004257539105397458\n+1017.6897\t0.013371955835345416\n+1018.6656\t0.00958844553208827\n+1019.6555\t0.004583362385803359\n+1020.6591\t0.0009913747329363162\n \n+COMPOUND_NAME: C005\n IONMODE: negative\n SPECTRUMTYPE: Centroid\n-COMPOUND_NAME: C005\n RETENTION_TIME: 41.72\n NUM PEAKS: 20\n-218.1386 0.15798873862212878\n-337.0623 1.0\n-338.0654 0.09890394032518758\n-353.0361 0.4179579198062785\n-359.0443 0.5462303157441691\n-360.0459 0.0566706776455141\n-375.018 0.3288449119592981\n-376.0216 0.03090241565776916\n-381.0261 0.15250232222627247\n-396.9999 0.1163570494660839\n-417.0027 0.1558882553976487\n-418.9966 0.049466444781898614\n-432.9764 0.11028677643551825\n-438.9851 0.12751548668671656\n-440.9796 0.037939268467062706\n-454.9592 0.11074974998154162\n-456.9603 0.042570661713847026\n-470.9263 0.04096521385282981\n-512.8989 0.04592824335196862\n-572.871 0.03930742730214083\n+218.1386\t0.15798873862212878\n+337.0623\t1.0\n+338.0654\t0.09890394032518758\n+353.0361\t0.4179579198062785\n+359.0443\t0.5462303157441691\n+360.0459\t0.0566706776455141\n+375.018\t0.3288449119592981\n+376.0216\t0.03090241565776916\n+381.0261\t0.15250232222627247\n+396.9999\t0.1163570494660839\n+417.0027\t0.1558882553976487\n+418.9966\t0.049466444781898614\n+432.9764\t0.11028677643551825\n+438.9851\t0.12751548668671656\n+440.9796\t0.037939268467062706\n+454.9592\t0.11074974998154162\n+456.9603\t0.042570661713847026\n+470.9263\t0.04096521385282981\n+512.8989\t0.04592824335196862\n+572.871\t0.03930742730214083\n \n' |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/filtering/reduce_to_top_n_peaks.msp --- a/test-data/filtering/reduce_to_top_n_peaks.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/filtering/reduce_to_top_n_peaks.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -1,57 +1,57 @@ +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 5 -175.0641 26780143.0 -206.9034 26130980.0 -216.9205 32607700.0 -254.8252 23747536.0 -256.8215 31377637.0 +175.0641 26780143.0 +206.9034 26130980.0 +216.9205 32607700.0 +254.8252 23747536.0 +256.8215 31377637.0 +COMPOUND_NAME: C002 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C002 RETENTION_TIME: 520.25 RETENTION_INDEX: 1234.5 NUM PEAKS: 5 -310.1623 295359836.0 -525.375 1073323842.0 -526.3783 181668883.0 -551.3321 111616808.0 -1047.7378 150394804.0 +310.1623 295359836.0 +525.375 1073323842.0 +526.3783 181668883.0 +551.3321 111616808.0 +1047.7378 150394804.0 +COMPOUND_NAME: C003 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C003 RETENTION_TIME: 483.67 NUM PEAKS: 5 -288.6414 202172046.0 -522.3565 4089569222.0 -523.354 1201714423.0 -1043.7028 144351468.0 -1044.7068 83271854.0 +288.6414 202172046.0 +522.3565 4089569222.0 +523.354 1201714423.0 +1043.7028 144351468.0 +1044.7068 83271854.0 +COMPOUND_NAME: C004 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C004 RETENTION_TIME: 473.48 NUM PEAKS: 5 -496.34 12577588056.0 -497.3442 3337125302.0 -498.3462 532285213.0 -991.6726 1420557258.0 -992.6749 763118028.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +991.6726 1420557258.0 +992.6749 763118028.0 +COMPOUND_NAME: C005 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C005 RETENTION_TIME: 41.72 NUM PEAKS: 5 -218.1386 14009249.0 -337.0623 88672453.0 -353.0361 37061354.0 -359.0443 48435582.0 -375.018 29159485.0 +218.1386 14009249.0 +337.0623 88672453.0 +353.0361 37061354.0 +359.0443 48435582.0 +375.018 29159485.0 |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/filtering/relative_intensity.msp --- a/test-data/filtering/relative_intensity.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/filtering/relative_intensity.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -1,51 +1,51 @@ +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 16 -138.9121 10186226.0 -175.0641 26780143.0 -196.8658 21390430.0 -198.8647 21688594.0 -206.9034 26130980.0 -254.8252 23747536.0 -258.8237 15532799.0 -266.8652 9805546.0 -312.7841 10051801.0 -316.7777 10734168.0 -372.7383 19374863.0 -382.8218 12815572.0 -392.7685 10913351.0 -434.7287 9943329.0 -440.7322 10603010.0 -488.6825 12267966.0 +138.9121 10186226.0 +175.0641 26780143.0 +196.8658 21390430.0 +198.8647 21688594.0 +206.9034 26130980.0 +254.8252 23747536.0 +258.8237 15532799.0 +266.8652 9805546.0 +312.7841 10051801.0 +316.7777 10734168.0 +372.7383 19374863.0 +382.8218 12815572.0 +392.7685 10913351.0 +434.7287 9943329.0 +440.7322 10603010.0 +488.6825 12267966.0 +COMPOUND_NAME: C002 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C002 RETENTION_TIME: 520.25 RETENTION_INDEX: 1234.5 NUM PEAKS: 0 +COMPOUND_NAME: C003 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C003 RETENTION_TIME: 483.67 NUM PEAKS: 0 +COMPOUND_NAME: C004 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C004 RETENTION_TIME: 473.48 NUM PEAKS: 0 +COMPOUND_NAME: C005 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C005 RETENTION_TIME: 41.72 NUM PEAKS: 3 -353.0361 37061354.0 -359.0443 48435582.0 -375.018 29159485.0 +353.0361 37061354.0 +359.0443 48435582.0 +375.018 29159485.0 |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/metadata_merge/output.msp --- a/test-data/metadata_merge/output.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/metadata_merge/output.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -8,8 +8,8 @@ INCHIKEY: XTWYTFMLZFPYCI-UHFFFAOYSA-N SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O NUM PEAKS: 2 -135.0 83.0 -136.0 999.0 +135.0 83.0 +136.0 999.0 INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N INCHI: InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 @@ -22,7 +22,7 @@ IONMODE: negative SMILES: C1=C(OC=C(C1=O)O)CO NUM PEAKS: 1 -141.0194 999.0 +141.0194 999.0 INCHI: InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3 INSTRUMENTTYPE: LC-ESI-ITFT @@ -35,7 +35,7 @@ INCHIKEY: nan SMILES: CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3 NUM PEAKS: 3 -99.0917 6.0 -165.0698 2.0 -167.0856 999.0 +99.0917 6.0 +165.0698 2.0 +167.0856 999.0 |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/remove_key/out2_matchms_remove_key.msp --- a/test-data/remove_key/out2_matchms_remove_key.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/remove_key/out2_matchms_remove_key.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -2,183 +2,183 @@ RETENTIONTIME: 38.74 RETENTIONINDEX: -1 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 +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 RETENTIONTIME: 520.25 RETENTIONINDEX: 1234.5 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 +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 RETENTIONTIME: 483.67 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 +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 RETENTIONTIME: 473.48 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 +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 RETENTIONTIME: 41.72 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/remove_key/out_matchms_remove_key.msp --- a/test-data/remove_key/out_matchms_remove_key.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/remove_key/out_matchms_remove_key.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -3,187 +3,187 @@ RETENTIONINDEX: -1 SPECTRUMTYPE: Centroid 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 +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 RETENTIONTIME: 520.25 RETENTIONINDEX: 1234.5 SPECTRUMTYPE: Centroid 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 +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 RETENTIONTIME: 483.67 SPECTRUMTYPE: Centroid 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 +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 RETENTIONTIME: 473.48 SPECTRUMTYPE: Centroid 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 +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 RETENTIONTIME: 41.72 SPECTRUMTYPE: Centroid 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/remove_spectra/require_compound_name.msp --- a/test-data/remove_spectra/require_compound_name.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/remove_spectra/require_compound_name.msp Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| @@ -1,40 +1,40 @@ +COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol FORMULA: C13H14O CASNO: 2000130-22-2 ID: 7198 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588| -COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol PARENT_MASS: 186.1044655 RETENTION_INDEX: 1588.0 PUBCHEMID: 130762197 NOMINAL_MASS: 186 INCHI: nan NUM PEAKS: 20 -51.0 89.92 -63.0 89.92 -77.0 179.84 -88.0 39.96 -89.0 59.95 -91.0 49.95 -102.0 149.86 -113.0 49.95 -115.0 229.79 -127.0 139.87 -128.0 999.0 -129.0 199.82 -144.0 99.91 -155.0 119.89 -156.0 14.89 -157.0 1.1 -158.0 0.1 -186.0 39.96 -187.0 5.89 -188.0 0.5 +51.0 89.92 +63.0 89.92 +77.0 179.84 +88.0 39.96 +89.0 59.95 +91.0 49.95 +102.0 149.86 +113.0 49.95 +115.0 229.79 +127.0 139.87 +128.0 999.0 +129.0 199.82 +144.0 99.91 +155.0 119.89 +156.0 14.89 +157.0 1.1 +158.0 0.1 +186.0 39.96 +187.0 5.89 +188.0 0.5 +COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate FORMULA: C34H54O4 CASNO: 2000774-54-3 ID: 36905 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353| -COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate PARENT_MASS: 526.40221 RETENTION_INDEX: 3353.0 PUBCHEMID: 236415 @@ -42,44 +42,45 @@ INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 NUM PEAKS: 14 -189.0 419.62 -203.0 249.77 -216.0 149.86 -262.0 79.93 -276.0 49.95 -393.0 149.86 -423.0 219.8 -453.0 179.84 -466.0 999.0 -526.0 179.84 -527.0 68.94 -528.0 14.29 -529.0 2.1 -530.0 0.2 +189.0 419.62 +203.0 249.77 +216.0 149.86 +262.0 79.93 +276.0 49.95 +393.0 149.86 +423.0 219.8 +453.0 179.84 +466.0 999.0 +526.0 179.84 +527.0 68.94 +528.0 14.29 +529.0 2.1 +530.0 0.2 +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 16 -138.9121 10186226.0 -175.0641 26780143.0 -196.8658 21390430.0 -198.8647 21688594.0 -206.9034 26130980.0 -254.8252 23747536.0 -258.8237 15532799.0 -266.8652 9805546.0 -312.7841 10051801.0 -316.7777 10734168.0 -372.7383 19374863.0 -382.8218 12815572.0 -392.7685 10913351.0 -434.7287 9943329.0 -440.7322 10603010.0 -488.6825 12267966.0 +138.9121 10186226.0 +175.0641 26780143.0 +196.8658 21390430.0 +198.8647 21688594.0 +206.9034 26130980.0 +254.8252 23747536.0 +258.8237 15532799.0 +266.8652 9805546.0 +312.7841 10051801.0 +316.7777 10734168.0 +372.7383 19374863.0 +382.8218 12815572.0 +392.7685 10913351.0 +434.7287 9943329.0 +440.7322 10603010.0 +488.6825 12267966.0 +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -90,7 +91,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ @@ -100,7 +100,7 @@ PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/remove_spectra/require_formula.msp --- a/test-data/remove_spectra/require_formula.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/remove_spectra/require_formula.msp Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| @@ -1,40 +1,40 @@ +COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol FORMULA: C13H14O CASNO: 2000130-22-2 ID: 7198 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588| -COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol PARENT_MASS: 186.1044655 RETENTION_INDEX: 1588.0 PUBCHEMID: 130762197 NOMINAL_MASS: 186 INCHI: nan NUM PEAKS: 20 -51.0 89.92 -63.0 89.92 -77.0 179.84 -88.0 39.96 -89.0 59.95 -91.0 49.95 -102.0 149.86 -113.0 49.95 -115.0 229.79 -127.0 139.87 -128.0 999.0 -129.0 199.82 -144.0 99.91 -155.0 119.89 -156.0 14.89 -157.0 1.1 -158.0 0.1 -186.0 39.96 -187.0 5.89 -188.0 0.5 +51.0 89.92 +63.0 89.92 +77.0 179.84 +88.0 39.96 +89.0 59.95 +91.0 49.95 +102.0 149.86 +113.0 49.95 +115.0 229.79 +127.0 139.87 +128.0 999.0 +129.0 199.82 +144.0 99.91 +155.0 119.89 +156.0 14.89 +157.0 1.1 +158.0 0.1 +186.0 39.96 +187.0 5.89 +188.0 0.5 +COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate FORMULA: C34H54O4 CASNO: 2000774-54-3 ID: 36905 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353| -COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate PARENT_MASS: 526.40221 RETENTION_INDEX: 3353.0 PUBCHEMID: 236415 @@ -42,21 +42,22 @@ INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 NUM PEAKS: 14 -189.0 419.62 -203.0 249.77 -216.0 149.86 -262.0 79.93 -276.0 49.95 -393.0 149.86 -423.0 219.8 -453.0 179.84 -466.0 999.0 -526.0 179.84 -527.0 68.94 -528.0 14.29 -529.0 2.1 -530.0 0.2 +189.0 419.62 +203.0 249.77 +216.0 149.86 +262.0 79.93 +276.0 49.95 +393.0 149.86 +423.0 219.8 +453.0 179.84 +466.0 999.0 +526.0 179.84 +527.0 68.94 +528.0 14.29 +529.0 2.1 +530.0 0.2 +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -67,7 +68,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ @@ -77,7 +77,7 @@ PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/remove_spectra/require_inchi.msp --- a/test-data/remove_spectra/require_inchi.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/remove_spectra/require_inchi.msp Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| @@ -1,8 +1,8 @@ +COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate FORMULA: C34H54O4 CASNO: 2000774-54-3 ID: 36905 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353| -COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate PARENT_MASS: 526.40221 RETENTION_INDEX: 3353.0 PUBCHEMID: 236415 @@ -10,18 +10,18 @@ INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 NUM PEAKS: 14 -189.0 419.62 -203.0 249.77 -216.0 149.86 -262.0 79.93 -276.0 49.95 -393.0 149.86 -423.0 219.8 -453.0 179.84 -466.0 999.0 -526.0 179.84 -527.0 68.94 -528.0 14.29 -529.0 2.1 -530.0 0.2 +189.0 419.62 +203.0 249.77 +216.0 149.86 +262.0 79.93 +276.0 49.95 +393.0 149.86 +423.0 219.8 +453.0 179.84 +466.0 999.0 +526.0 179.84 +527.0 68.94 +528.0 14.29 +529.0 2.1 +530.0 0.2 |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/remove_spectra/require_inchi_removed_spectra.msp --- a/test-data/remove_spectra/require_inchi_removed_spectra.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/remove_spectra/require_inchi_removed_spectra.msp Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| @@ -7,65 +7,66 @@ RETENTION_INDEX: 0.0 SMILES: nan NUM PEAKS: 3 -292.0 999.0 -314.0 118.89 -348.0 734.24 +292.0 999.0 +314.0 118.89 +348.0 734.24 +COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol FORMULA: C13H14O CASNO: 2000130-22-2 ID: 7198 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588| -COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol PARENT_MASS: 186.1044655 RETENTION_INDEX: 1588.0 PUBCHEMID: 130762197 NOMINAL_MASS: 186 INCHI: nan NUM PEAKS: 20 -51.0 89.92 -63.0 89.92 -77.0 179.84 -88.0 39.96 -89.0 59.95 -91.0 49.95 -102.0 149.86 -113.0 49.95 -115.0 229.79 -127.0 139.87 -128.0 999.0 -129.0 199.82 -144.0 99.91 -155.0 119.89 -156.0 14.89 -157.0 1.1 -158.0 0.1 -186.0 39.96 -187.0 5.89 -188.0 0.5 +51.0 89.92 +63.0 89.92 +77.0 179.84 +88.0 39.96 +89.0 59.95 +91.0 49.95 +102.0 149.86 +113.0 49.95 +115.0 229.79 +127.0 139.87 +128.0 999.0 +129.0 199.82 +144.0 99.91 +155.0 119.89 +156.0 14.89 +157.0 1.1 +158.0 0.1 +186.0 39.96 +187.0 5.89 +188.0 0.5 +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 16 -138.9121 10186226.0 -175.0641 26780143.0 -196.8658 21390430.0 -198.8647 21688594.0 -206.9034 26130980.0 -254.8252 23747536.0 -258.8237 15532799.0 -266.8652 9805546.0 -312.7841 10051801.0 -316.7777 10734168.0 -372.7383 19374863.0 -382.8218 12815572.0 -392.7685 10913351.0 -434.7287 9943329.0 -440.7322 10603010.0 -488.6825 12267966.0 +138.9121 10186226.0 +175.0641 26780143.0 +196.8658 21390430.0 +198.8647 21688594.0 +206.9034 26130980.0 +254.8252 23747536.0 +258.8237 15532799.0 +266.8652 9805546.0 +312.7841 10051801.0 +316.7777 10734168.0 +372.7383 19374863.0 +382.8218 12815572.0 +392.7685 10913351.0 +434.7287 9943329.0 +440.7322 10603010.0 +488.6825 12267966.0 +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -76,7 +77,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ @@ -86,7 +86,7 @@ PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/remove_spectra/require_inchikey.msp --- a/test-data/remove_spectra/require_inchikey.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/remove_spectra/require_inchikey.msp Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| @@ -1,3 +1,4 @@ +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -8,7 +9,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ @@ -18,7 +18,7 @@ PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/remove_spectra/require_precursor_mz.msp --- a/test-data/remove_spectra/require_precursor_mz.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/remove_spectra/require_precursor_mz.msp Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| @@ -1,3 +1,4 @@ +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -8,7 +9,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ @@ -18,7 +18,7 @@ PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/remove_spectra/require_retention_index.msp --- a/test-data/remove_spectra/require_retention_index.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/remove_spectra/require_retention_index.msp Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| @@ -1,40 +1,40 @@ +COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol FORMULA: C13H14O CASNO: 2000130-22-2 ID: 7198 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588| -COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol PARENT_MASS: 186.1044655 RETENTION_INDEX: 1588.0 PUBCHEMID: 130762197 NOMINAL_MASS: 186 INCHI: nan NUM PEAKS: 20 -51.0 89.92 -63.0 89.92 -77.0 179.84 -88.0 39.96 -89.0 59.95 -91.0 49.95 -102.0 149.86 -113.0 49.95 -115.0 229.79 -127.0 139.87 -128.0 999.0 -129.0 199.82 -144.0 99.91 -155.0 119.89 -156.0 14.89 -157.0 1.1 -158.0 0.1 -186.0 39.96 -187.0 5.89 -188.0 0.5 +51.0 89.92 +63.0 89.92 +77.0 179.84 +88.0 39.96 +89.0 59.95 +91.0 49.95 +102.0 149.86 +113.0 49.95 +115.0 229.79 +127.0 139.87 +128.0 999.0 +129.0 199.82 +144.0 99.91 +155.0 119.89 +156.0 14.89 +157.0 1.1 +158.0 0.1 +186.0 39.96 +187.0 5.89 +188.0 0.5 +COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate FORMULA: C34H54O4 CASNO: 2000774-54-3 ID: 36905 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353| -COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate PARENT_MASS: 526.40221 RETENTION_INDEX: 3353.0 PUBCHEMID: 236415 @@ -42,21 +42,22 @@ INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 NUM PEAKS: 14 -189.0 419.62 -203.0 249.77 -216.0 149.86 -262.0 79.93 -276.0 49.95 -393.0 149.86 -423.0 219.8 -453.0 179.84 -466.0 999.0 -526.0 179.84 -527.0 68.94 -528.0 14.29 -529.0 2.1 -530.0 0.2 +189.0 419.62 +203.0 249.77 +216.0 149.86 +262.0 79.93 +276.0 49.95 +393.0 149.86 +423.0 219.8 +453.0 179.84 +466.0 999.0 +526.0 179.84 +527.0 68.94 +528.0 14.29 +529.0 2.1 +530.0 0.2 +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -67,7 +68,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ @@ -77,7 +77,7 @@ PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/remove_spectra/require_retention_time.msp --- a/test-data/remove_spectra/require_retention_time.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/remove_spectra/require_retention_time.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -1,23 +1,23 @@ +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 16 -138.9121 10186226.0 -175.0641 26780143.0 -196.8658 21390430.0 -198.8647 21688594.0 -206.9034 26130980.0 -254.8252 23747536.0 -258.8237 15532799.0 -266.8652 9805546.0 -312.7841 10051801.0 -316.7777 10734168.0 -372.7383 19374863.0 -382.8218 12815572.0 -392.7685 10913351.0 -434.7287 9943329.0 -440.7322 10603010.0 -488.6825 12267966.0 +138.9121 10186226.0 +175.0641 26780143.0 +196.8658 21390430.0 +198.8647 21688594.0 +206.9034 26130980.0 +254.8252 23747536.0 +258.8237 15532799.0 +266.8652 9805546.0 +312.7841 10051801.0 +316.7777 10734168.0 +372.7383 19374863.0 +382.8218 12815572.0 +392.7685 10913351.0 +434.7287 9943329.0 +440.7322 10603010.0 +488.6825 12267966.0 |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/remove_spectra/require_smiles.msp --- a/test-data/remove_spectra/require_smiles.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/remove_spectra/require_smiles.msp Mon Jun 30 13:03:32 2025 +0000 |
| [ |
| @@ -1,8 +1,8 @@ +COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate FORMULA: C34H54O4 CASNO: 2000774-54-3 ID: 36905 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353| -COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate PARENT_MASS: 526.40221 RETENTION_INDEX: 3353.0 PUBCHEMID: 236415 @@ -10,21 +10,22 @@ INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 NUM PEAKS: 14 -189.0 419.62 -203.0 249.77 -216.0 149.86 -262.0 79.93 -276.0 49.95 -393.0 149.86 -423.0 219.8 -453.0 179.84 -466.0 999.0 -526.0 179.84 -527.0 68.94 -528.0 14.29 -529.0 2.1 -530.0 0.2 +189.0 419.62 +203.0 249.77 +216.0 149.86 +262.0 79.93 +276.0 49.95 +393.0 149.86 +423.0 219.8 +453.0 179.84 +466.0 999.0 +526.0 179.84 +527.0 68.94 +528.0 14.29 +529.0 2.1 +530.0 0.2 +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -35,7 +36,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ @@ -45,7 +45,7 @@ PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/split/chunk-size/chunk_0.msp --- a/test-data/split/chunk-size/chunk_0.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/split/chunk-size/chunk_0.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -22,81 +22,81 @@ 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 +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 NAME: 2,4-DINITROPHENOL SYNONYM: 2,4-DINITROPHENOL @@ -122,70 +122,70 @@ 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 +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 NAME: 3,4-DICHLOROPHENOL SYNONYM: 3,4-DICHLOROPHENOL @@ -211,42 +211,42 @@ 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 +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 NAME: 2,5-DICHLOROPHENOL SYNONYM: 2,5-DICHLOROPHENOL @@ -272,48 +272,48 @@ 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/split/chunk-size/chunk_1.msp --- a/test-data/split/chunk-size/chunk_1.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/split/chunk-size/chunk_1.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -22,39 +22,39 @@ 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 +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 NAME: 2,3-DICHLOROPHENOL SYNONYM: 2,3-DICHLOROPHENOL @@ -80,48 +80,48 @@ 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 +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 NAME: 2,4-DICHLOROPHENOL SYNONYM: 2,4-DICHLOROPHENOL @@ -147,43 +147,43 @@ 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 +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 NAME: 3,5-DICHLOROPHENOL SYNONYM: 3,5-DICHLOROPHENOL @@ -209,36 +209,36 @@ 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/split/chunk-size/chunk_2.msp --- a/test-data/split/chunk-size/chunk_2.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/split/chunk-size/chunk_2.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -22,71 +22,71 @@ 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 +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 NAME: 2,4,6-TRICHLOROPHENOL SYNONYM: 2,4,6-TRICHLOROPHENOL @@ -112,70 +112,70 @@ 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/split/num-chunks/chunk_0.msp --- a/test-data/split/num-chunks/chunk_0.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/split/num-chunks/chunk_0.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| b'@@ -22,81 +22,81 @@\n MOLECULAR_FORMULA: C16H9NO2\n TOTAL_EXACT_MASS: 247.063328528\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+51.0\t2.66\n+55.0\t8.0\n+57.0\t7.33\n+58.0\t1.33\n+59.0\t1.33\n+60.0\t14.0\n+61.0\t1.33\n+62.0\t3.33\n+63.0\t3.33\n+66.0\t1.33\n+68.0\t8.66\n+70.0\t2.0\n+72.0\t5.33\n+73.0\t7.33\n+74.0\t3.33\n+75.0\t2.66\n+76.0\t2.0\n+78.0\t1.33\n+80.0\t4.0\n+81.0\t2.0\n+82.0\t1.33\n+83.0\t3.33\n+86.0\t12.66\n+87.0\t8.66\n+92.0\t2.0\n+93.0\t10.0\n+94.0\t6.0\n+98.0\t14.66\n+99.0\t83.33\n+100.0\t60.66\n+104.0\t4.0\n+107.0\t1.33\n+108.0\t1.33\n+110.0\t3.33\n+112.0\t1.33\n+113.0\t1.33\n+115.0\t1.33\n+116.0\t1.33\n+120.0\t1.33\n+122.0\t4.0\n+123.0\t2.66\n+124.0\t2.66\n+125.0\t2.0\n+126.0\t1.33\n+134.0\t1.33\n+135.0\t2.0\n+137.0\t1.33\n+147.0\t1.33\n+149.0\t2.0\n+150.0\t4.66\n+151.0\t3.33\n+159.0\t2.0\n+162.0\t2.0\n+163.0\t2.66\n+173.0\t2.0\n+174.0\t8.66\n+175.0\t4.66\n+177.0\t2.0\n+187.0\t5.33\n+188.0\t4.66\n+189.0\t56.66\n+190.0\t12.0\n+191.0\t16.66\n+198.0\t10.66\n+199.0\t9.33\n+200.0\t72.66\n+201.0\t99.99\n+202.0\t16.0\n+203.0\t1.33\n+207.0\t1.33\n+214.0\t1.33\n+217.0\t25.33\n+218.0\t5.33\n+247.0\t52.66\n+248.0\t10.16\n \n NAME: 3,4-DICHLOROPHENOL\n SYNONYM: 3,4-DICHLOROPHENOL\n@@ -122,42 +122,42 @@\n MOLECULAR_FORMULA: C6H4Cl2O\n TOTAL_EXACT_MASS: 161.963920108\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+51.0\t2.25\n+53.0\t6.4\n+60.0\t4.13\n+61.0\t9.78\n+62.0\t20.36\n+63.0\t32.41\n+64.0\t5.58\n+71.0\t2.16\n+72.0\t8.31\n+73.0\t13.57\n+74.0\t6.23\n+75.0\t5.23\n+81.0\t8.28\n+82.0\t5.27\n+83.0\t2.81\n+91.0\t2.06\n+97.0\t6.25\n+98.0\t25.55\n+99.0\t33.74\n+100.0\t9.84\n+101.0\t12.32\n+107.0\t2.31\n+109.0\t2.08\n+126.0\t7.67\n+127.0\t3.67\n+128.0\t2.81\n+133.0\t5.09\n+134.0\t7.44\n+135.0\t3.61\n+136.0\t4.75\n+161.0\t3.6\n+162.0\t99.99\n+163.0\t8.7\n+164.0\t62.28\n+165.0\t4.54\n+166.0\t9.78\n \n NAME: 2,6-DICHLOROPHENOL\n SYNONYM: 2,6-DICHLOROPHENOL\n@@ -183,39 +183,39 @@\n MOLECULAR_FORMULA: C6H4Cl2O\n TOTAL_EXACT_MASS: 161.963920108\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.'..b'.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+53.0\t7.25\n+60.0\t3.0\n+61.0\t8.88\n+62.0\t17.84\n+63.0\t70.92\n+64.0\t8.02\n+65.0\t2.01\n+72.0\t5.48\n+73.0\t12.35\n+74.0\t4.63\n+75.0\t4.81\n+81.0\t6.73\n+82.0\t4.37\n+83.0\t2.09\n+91.0\t3.83\n+97.0\t7.27\n+98.0\t34.04\n+99.0\t15.04\n+100.0\t13.17\n+101.0\t4.37\n+107.0\t2.61\n+125.0\t2.01\n+126.0\t33.42\n+127.0\t3.34\n+128.0\t11.41\n+133.0\t3.34\n+135.0\t2.17\n+161.0\t2.35\n+162.0\t99.99\n+163.0\t8.23\n+164.0\t63.43\n+165.0\t4.35\n+166.0\t9.91\n \n NAME: 2,4-DICHLOROPHENOL\n SYNONYM: 2,4-DICHLOROPHENOL\n@@ -241,43 +241,43 @@\n MOLECULAR_FORMULA: C6H4Cl2O\n TOTAL_EXACT_MASS: 161.963920108\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+51.0\t3.07\n+53.0\t12.34\n+60.0\t6.21\n+61.0\t19.31\n+62.0\t35.08\n+63.0\t99.99\n+64.0\t10.24\n+66.0\t2.25\n+71.0\t3.05\n+72.0\t10.59\n+73.0\t19.52\n+74.0\t8.59\n+75.0\t6.44\n+81.0\t6.82\n+82.0\t4.45\n+83.0\t2.77\n+84.0\t2.03\n+91.0\t2.34\n+96.0\t3.78\n+97.0\t31.79\n+98.0\t38.03\n+99.0\t21.59\n+100.0\t13.06\n+101.0\t4.67\n+125.0\t4.82\n+126.0\t20.32\n+127.0\t3.76\n+128.0\t7.38\n+133.0\t4.02\n+134.0\t2.72\n+135.0\t2.64\n+161.0\t19.22\n+162.0\t94.19\n+163.0\t15.34\n+164.0\t55.32\n+165.0\t5.54\n+166.0\t9.19\n \n NAME: 2,4,5-TRICHLOROPHENOL\n SYNONYM: 2,4,5-TRICHLOROPHENOL\n@@ -303,69 +303,69 @@\n MOLECULAR_FORMULA: C6H3Cl3O\n TOTAL_EXACT_MASS: 195.924947756\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+51.0\t2.58\n+53.0\t14.73\n+59.0\t2.03\n+60.0\t12.75\n+61.0\t30.62\n+62.0\t36.79\n+63.0\t19.11\n+64.0\t2.15\n+65.0\t5.23\n+66.0\t13.42\n+67.0\t7.46\n+69.0\t2.46\n+71.0\t6.55\n+72.0\t13.85\n+73.0\t16.02\n+74.0\t7.55\n+75.0\t4.47\n+79.0\t2.34\n+80.0\t8.06\n+81.0\t5.21\n+82.0\t3.22\n+83.0\t7.1\n+84.0\t6.05\n+85.0\t6.38\n+86.0\t2.53\n+87.0\t3.44\n+89.0\t1.93\n+95.0\t3.8\n+96.0\t33.63\n+97.0\t67.27\n+98.0\t25.02\n+99.0\t31.7\n+100.0\t5.86\n+106.0\t2.03\n+107.0\t8.66\n+108.0\t3.94\n+109.0\t6.55\n+131.0\t12.51\n+132.0\t48.06\n+133.0\t32.0\n+134.0\t33.42\n+135.0\t18.37\n+136.0\t6.55\n+137.0\t2.96\n+149.0\t6.48\n+151.0\t3.39\n+160.0\t10.69\n+161.0\t4.76\n+162.0\t10.76\n+163.0\t3.58\n+164.0\t3.61\n+167.0\t4.06\n+169.0\t3.89\n+177.0\t4.76\n+179.0\t2.94\n+192.0\t6.69\n+194.0\t4.64\n+195.0\t6.79\n+196.0\t99.99\n+197.0\t11.45\n+198.0\t92.58\n+199.0\t7.82\n+200.0\t29.54\n+201.0\t2.08\n+202.0\t3.15\n \n' |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/split/num-chunks/chunk_1.msp --- a/test-data/split/num-chunks/chunk_1.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/split/num-chunks/chunk_1.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| b'@@ -22,70 +22,70 @@\n MOLECULAR_FORMULA: C6H4N2O5\n TOTAL_EXACT_MASS: 184.01202122799998\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+51.0\t27.22\n+52.0\t19.9\n+53.0\t61.8\n+54.0\t6.76\n+55.0\t13.95\n+56.0\t3.86\n+57.0\t11.52\n+60.0\t6.43\n+61.0\t13.38\n+62.0\t36.19\n+63.0\t61.37\n+64.0\t26.2\n+65.0\t6.74\n+66.0\t5.1\n+67.0\t7.43\n+68.0\t10.32\n+69.0\t29.16\n+70.0\t5.53\n+71.0\t6.11\n+73.0\t4.14\n+74.0\t3.92\n+75.0\t3.49\n+76.0\t4.33\n+77.0\t6.21\n+78.0\t5.1\n+79.0\t35.07\n+80.0\t9.85\n+81.0\t16.0\n+82.0\t5.37\n+83.0\t6.13\n+84.0\t2.96\n+85.0\t3.0\n+90.0\t12.01\n+91.0\t53.25\n+92.0\t28.32\n+93.0\t18.25\n+94.0\t3.51\n+95.0\t6.41\n+96.0\t5.43\n+97.0\t5.12\n+98.0\t2.43\n+105.0\t3.76\n+106.0\t6.35\n+107.0\t38.97\n+108.0\t7.11\n+109.0\t3.98\n+111.0\t2.63\n+120.0\t2.12\n+121.0\t4.45\n+122.0\t4.0\n+123.0\t3.14\n+126.0\t2.12\n+136.0\t2.77\n+137.0\t3.14\n+138.0\t3.55\n+149.0\t4.12\n+153.0\t4.02\n+154.0\t39.3\n+155.0\t3.16\n+168.0\t3.29\n+183.0\t3.26\n+184.0\t99.99\n+185.0\t8.17\n+186.0\t1.34\n \n NAME: 2,5-DICHLOROPHENOL\n SYNONYM: 2,5-DICHLOROPHENOL\n@@ -111,50 +111,50 @@\n MOLECULAR_FORMULA: C6H4Cl2O\n TOTAL_EXACT_MASS: 161.963920108\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+51.0\t5.05\n+52.0\t2.29\n+53.0\t22.87\n+59.0\t3.69\n+60.0\t16.58\n+61.0\t33.26\n+62.0\t62.1\n+63.0\t99.99\n+64.0\t11.61\n+65.0\t2.73\n+66.0\t4.11\n+71.0\t2.98\n+72.0\t12.03\n+73.0\t32.28\n+74.0\t12.69\n+75.0\t11.42\n+81.0\t6.65\n+82.0\t4.64\n+83.0\t3.82\n+84.0\t3.02\n+85.0\t2.81\n+87.0\t2.86\n+89.0\t2.17\n+90.0\t2.05\n+91.0\t6.28\n+96.0\t3.57\n+97.0\t15.64\n+98.0\t39.0\n+99.0\t33.72\n+100.0\t13.84\n+101.0\t10.87\n+126.0\t9.01\n+127.0\t3.11\n+128.0\t3.25\n+133.0\t6.28\n+134.0\t4.28\n+135.0\t4.21\n+136.0\t2.59\n+161.0\t11.74\n+162.0\t89.04\n+163.0\t12.37\n+164.0\t52.89\n+165.0\t4.62\n+166.0\t8.78\n \n NAME: 2,3-DICHLOROPHENOL\n SYNONYM: 2,3-DICHLOROPHENOL\n@@ -180,48 +180,48 @@\n MOLECULAR_FORMULA: C6H4Cl2O\n TOTAL_EXACT_MASS: 161.963920108\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 '..b'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+51.0\t4.43\n+53.0\t10.39\n+60.0\t9.21\n+61.0\t24.93\n+62.0\t43.19\n+63.0\t99.99\n+64.0\t12.57\n+65.0\t4.81\n+66.0\t3.39\n+71.0\t3.67\n+72.0\t15.34\n+73.0\t25.07\n+74.0\t11.84\n+75.0\t8.79\n+81.0\t4.78\n+82.0\t3.25\n+83.0\t2.63\n+84.0\t3.87\n+85.0\t2.49\n+87.0\t5.09\n+89.0\t2.21\n+91.0\t6.02\n+96.0\t3.11\n+97.0\t12.05\n+98.0\t35.88\n+99.0\t22.09\n+100.0\t13.5\n+101.0\t6.26\n+107.0\t3.33\n+109.0\t2.73\n+125.0\t3.11\n+126.0\t59.16\n+127.0\t5.61\n+128.0\t19.32\n+133.0\t5.33\n+135.0\t2.84\n+161.0\t2.52\n+162.0\t68.96\n+163.0\t6.51\n+164.0\t51.64\n+165.0\t2.9\n+166.0\t7.58\n \n NAME: 3,5-DICHLOROPHENOL\n SYNONYM: 3,5-DICHLOROPHENOL\n@@ -247,38 +247,38 @@\n MOLECULAR_FORMULA: C6H4Cl2O\n TOTAL_EXACT_MASS: 161.963920108\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+51.0\t1.24\n+53.0\t4.19\n+60.0\t3.61\n+61.0\t8.59\n+62.0\t16.38\n+63.0\t31.53\n+64.0\t4.94\n+72.0\t4.88\n+73.0\t10.01\n+74.0\t4.53\n+75.0\t3.92\n+81.0\t6.85\n+82.0\t4.37\n+83.0\t2.46\n+97.0\t7.3\n+98.0\t27.86\n+99.0\t28.43\n+100.0\t10.31\n+101.0\t9.88\n+126.0\t8.1\n+127.0\t4.51\n+128.0\t3.3\n+133.0\t4.08\n+134.0\t6.58\n+135.0\t2.96\n+136.0\t4.15\n+161.0\t3.31\n+162.0\t99.99\n+163.0\t8.57\n+164.0\t60.06\n+165.0\t4.43\n+166.0\t9.68\n \n NAME: 2,4,6-TRICHLOROPHENOL\n SYNONYM: 2,4,6-TRICHLOROPHENOL\n@@ -304,70 +304,70 @@\n MOLECULAR_FORMULA: C6H3Cl3O\n TOTAL_EXACT_MASS: 195.924947756\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+53.0\t14.63\n+55.0\t2.49\n+57.0\t2.2\n+60.0\t12.21\n+61.0\t32.06\n+62.0\t42.22\n+63.0\t36.9\n+64.0\t4.32\n+65.0\t8.43\n+66.0\t23.0\n+67.0\t12.65\n+68.0\t2.71\n+71.0\t6.78\n+72.0\t13.68\n+73.0\t17.64\n+74.0\t8.84\n+75.0\t5.57\n+80.0\t9.94\n+81.0\t8.84\n+82.0\t4.21\n+83.0\t8.62\n+84.0\t6.16\n+85.0\t5.83\n+87.0\t3.92\n+89.0\t2.2\n+90.0\t2.89\n+91.0\t2.09\n+95.0\t4.84\n+96.0\t34.11\n+97.0\t70.76\n+98.0\t39.72\n+99.0\t38.18\n+100.0\t10.63\n+101.0\t2.64\n+106.0\t2.45\n+107.0\t9.09\n+108.0\t3.77\n+109.0\t7.22\n+111.0\t2.23\n+125.0\t3.44\n+126.0\t8.91\n+127.0\t2.05\n+128.0\t3.52\n+131.0\t18.48\n+132.0\t57.96\n+133.0\t22.12\n+134.0\t40.71\n+135.0\t10.45\n+136.0\t7.81\n+160.0\t31.84\n+161.0\t5.2\n+162.0\t50.47\n+163.0\t5.2\n+164.0\t22.81\n+166.0\t5.57\n+167.0\t4.1\n+168.0\t2.56\n+169.0\t3.63\n+195.0\t3.59\n+196.0\t99.99\n+197.0\t9.68\n+198.0\t91.34\n+199.0\t7.07\n+200.0\t28.42\n+201.0\t2.09\n+202.0\t3.04\n \n' |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/split/one-per-file/0.msp --- a/test-data/split/one-per-file/0.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/split/one-per-file/0.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -22,79 +22,79 @@ 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/split/one-per-file/1.msp --- a/test-data/split/one-per-file/1.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/split/one-per-file/1.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -22,68 +22,68 @@ 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/split/one-per-file/2.msp --- a/test-data/split/one-per-file/2.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/split/one-per-file/2.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -22,40 +22,40 @@ 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/split/one-per-file/3.msp --- a/test-data/split/one-per-file/3.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/split/one-per-file/3.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -22,48 +22,48 @@ 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/split/one-per-file/4.msp --- a/test-data/split/one-per-file/4.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/split/one-per-file/4.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -22,37 +22,37 @@ 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/split/one-per-file/5.msp --- a/test-data/split/one-per-file/5.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/split/one-per-file/5.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -22,46 +22,46 @@ 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/split/one-per-file/6.msp --- a/test-data/split/one-per-file/6.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/split/one-per-file/6.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -22,41 +22,41 @@ 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/split/one-per-file/7.msp --- a/test-data/split/one-per-file/7.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/split/one-per-file/7.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -22,36 +22,36 @@ 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/split/one-per-file/8.msp --- a/test-data/split/one-per-file/8.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/split/one-per-file/8.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -22,69 +22,69 @@ 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/split/one-per-file/9.msp --- a/test-data/split/one-per-file/9.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/split/one-per-file/9.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -22,70 +22,70 @@ 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 +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 1fd950c5586a -r e23c14cee5a9 test-data/subsetting/subsetting_output.msp --- a/test-data/subsetting/subsetting_output.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/subsetting/subsetting_output.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -4,63 +4,63 @@ RETENTIONINDEX: -1 SPECTRUMTYPE: Centroid 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 +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 @@ -68,69 +68,69 @@ RETENTIONINDEX: 1234.5 SPECTRUMTYPE: Centroid 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 +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: C004 IONMODE: Negative RETENTIONTIME: 473.48 SPECTRUMTYPE: Centroid 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 +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 |
| b |
| diff -r 1fd950c5586a -r e23c14cee5a9 test-data/subsetting/subsetting_output2.msp --- a/test-data/subsetting/subsetting_output2.msp Thu Nov 14 15:09:15 2024 +0000 +++ b/test-data/subsetting/subsetting_output2.msp Mon Jun 30 13:03:32 2025 +0000 |
| b |
| @@ -3,56 +3,56 @@ RETENTIONTIME: 483.67 SPECTRUMTYPE: Centroid 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 +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: C005 IONMODE: Negative RETENTIONTIME: 41.72 SPECTRUMTYPE: Centroid 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 +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 |