Mercurial > repos > recetox > mztabm_validate
changeset 0:520706977927 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/main/tools/mztabm commit 9e8dabb356b4d26714194c1a5506c6fedb07d8d8
| author | recetox |
|---|---|
| date | Tue, 08 Jul 2025 14:41:25 +0000 |
| parents | |
| children | |
| files | mztabm_validate.xml test-data/MTBLS263.mztab |
| diffstat | 2 files changed, 213 insertions(+), 0 deletions(-) [+] |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mztabm_validate.xml Tue Jul 08 14:41:25 2025 +0000 @@ -0,0 +1,78 @@ +<tool id="mztabm_validate" name="mztab-m validate" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="23.0" license="MIT"> + <description>validate mztab-m files</description> + <macros> + <token name="@TOOL_VERSION@">1.0.6</token> + <token name="@VERSION_SUFFIX@">0</token> + </macros> + + <xrefs> + <xref type="bio.tools">jmztab-m</xref> + </xrefs> + <requirements> + <requirement type="package" version="@TOOL_VERSION@">jmztab-m</requirement> + </requirements> + + <command detect_errors="exit_code"><![CDATA[ + jmztab-m --level $level -c '$input_file' -o '$output_file' $checkSemantic + ]]></command> + <inputs> + <param name="input_file" type="data" format="mztab,txt,json" label="Input file" help="The mzTab-M or plain text file to be validated. mzTab-M is a standard format for reporting metabolomics results." /> + <param name="level" type="select" label="Level" help="Select the validation level: Info (all messages), Warn (warnings and errors), or Error (only errors)."> + <option value="Info" selected="true">Info</option> + <option value="Warn">Warn</option> + <option value="Error">Error</option> + </param> + <param argument="--checkSemantic" type="boolean" truevalue="--checkSemantic" falsevalue="" checked="false" label="Check semantic validation" help="If enabled, performs additional semantic validation checks on the input file." /> + </inputs> + <outputs> + <data name="output_file" format="txt" label="${tool.name} on ${on_string}" /> + </outputs> + <tests> + <!-- Hint: You can use [ctrl+alt+t] after defining the inputs/outputs to auto-scaffold some basic test cases. --> + <test expect_num_outputs="1"> + <!--TODO: auto-generated test case. Please fill in the required values--> + <param name="input_file" value="MTBLS263.mztab" ftype="mztab"/> + <param name="checkSemantic" value="false"/> + <param name="level" value="Info"/> + <output name="output_file"> + <assert_contents> + <has_text text="commit: '5fee003a3c97695b422bf556f4b5d9eb24080a3c'"/> + <has_line line="Validator set to level 'Info'"/> + <has_n_lines n="16"/> + </assert_contents> + </output> + </test> + </tests> + <help><![CDATA[ +.. class:: infomark + +**What it does** + +This tool validates mzTab-M files using the jmztab-m validator. mzTab-M is a standardized tabular format for reporting metabolomics results, including identification and quantification data. The validator checks the file for format compliance and, optionally, for semantic correctness. + +Usage +..... + +1. **Input** + - Provide an mzTab-M or plain text file to be validated. + - Optionally enable semantic validation for deeper checks. + - Choose the desired validation level: + - **Info**: Show all messages (informational, warnings, errors). + - **Warn**: Show only warnings and errors. + - **Error**: Show only errors. + +2. **Output** + - A plain text report summarizing the validation results, including any detected issues. + +**Parameters** + +- **Input file**: The mzTab-M or text file to validate. +- **Check semantic validation**: Enable to perform additional semantic checks. +- **Level**: Controls the strictness of the validation output. + ]]></help> + <citations> + <citation type="doi">10.5281/zenodo.3662402</citation> + <citation type="doi">10.1021/acs.analchem.8b04310</citation> + <citation type="doi">10.1021/acs.analchem.9b01987</citation> + </citations> +</tool> \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/MTBLS263.mztab Tue Jul 08 14:41:25 2025 +0000 @@ -0,0 +1,135 @@ +MTD mzTab-version 2.2.0-M +MTD mzTab-ID JetBike Test +MTD software[1] [MS,MS:1002879,Progenesis QI,2.4.6505.48857] +MTD ms_run[1]-location file:///D:/Data%20Sets/Metabolomics/MTBLS263/3injections_inj1_POS.mzML +MTD ms_run[1]-scan_polarity[1] [MS,MS:1000130,positive scan,] +MTD ms_run[1]-format [MS, MS:1000584, mzML file, ] +MTD ms_run[1]-id_format [MS, MS:1000768, Thermo nativeID format, ] +MTD ms_run[2]-location file:///D:/Data%20Sets/Metabolomics/MTBLS263/3injections_inj2_POS.mzML +MTD ms_run[2]-scan_polarity[1] [MS,MS:1000130,positive scan,] +MTD ms_run[2]-format [MS, MS:1000584, mzML file, ] +MTD ms_run[2]-id_format [MS, MS:1000768, Thermo nativeID format, ] +MTD ms_run[3]-location file:///D:/Data%20Sets/Metabolomics/MTBLS263/3injections_inj3_POS.mzML +MTD ms_run[3]-scan_polarity[1] [MS,MS:1000130,positive scan,] +MTD ms_run[3]-format [MS, MS:1000584, mzML file, ] +MTD ms_run[3]-id_format [MS, MS:1000768, Thermo nativeID format, ] +MTD ms_run[4]-location file:///D:/Data%20Sets/Metabolomics/MTBLS263/3samples_sampl1_POS.mzML +MTD ms_run[4]-scan_polarity[1] [MS,MS:1000130,positive scan,] +MTD ms_run[4]-format [MS, MS:1000584, mzML file, ] +MTD ms_run[4]-id_format [MS, MS:1000768, Thermo nativeID format, ] +MTD ms_run[5]-location file:///D:/Data%20Sets/Metabolomics/MTBLS263/3samples_sampl2_POS.mzML +MTD ms_run[5]-scan_polarity[1] [MS,MS:1000130,positive scan,] +MTD ms_run[5]-format [MS, MS:1000584, mzML file, ] +MTD ms_run[5]-id_format [MS, MS:1000768, Thermo nativeID format, ] +MTD ms_run[6]-location file:///D:/Data%20Sets/Metabolomics/MTBLS263/3samples_sampl3_POS.mzML +MTD ms_run[6]-scan_polarity[1] [MS,MS:1000130,positive scan,] +MTD ms_run[6]-format [MS, MS:1000584, mzML file, ] +MTD ms_run[6]-id_format [MS, MS:1000768, Thermo nativeID format, ] +MTD sample[1] 3injections_POS +MTD sample[2] 3samples_sampl1_POS +MTD sample[3] 3samples_sampl2_POS +MTD sample[4] 3samples_sampl3_POS +MTD assay[1] 3injections_inj1_POS +MTD assay[1]-sample_ref sample[1] +MTD assay[1]-ms_run_ref ms_run[1] +MTD assay[2] 3injections_inj2_POS +MTD assay[2]-sample_ref sample[1] +MTD assay[2]-ms_run_ref ms_run[2] +MTD assay[3] 3injections_inj3_POS +MTD assay[3]-sample_ref sample[1] +MTD assay[3]-ms_run_ref ms_run[3] +MTD assay[4] 3samples_sampl1_POS +MTD assay[4]-sample_ref sample[2] +MTD assay[4]-ms_run_ref ms_run[4] +MTD assay[5] 3samples_sampl2_POS +MTD assay[5]-sample_ref sample[3] +MTD assay[5]-ms_run_ref ms_run[5] +MTD assay[6] 3samples_sampl3_POS +MTD assay[6]-sample_ref sample[4] +MTD assay[6]-ms_run_ref ms_run[6] +MTD study_variable[1] Replicates +MTD study_variable[1]-description Replicates +MTD study_variable[1]-assay_refs assay[1] | assay[2] | assay[3] +MTD study_variable[2] Samples +MTD study_variable[2]-description Samples +MTD study_variable[2]-assay_refs assay[4] | assay[5] | assay[6] +MTD cv[1]-label MS +MTD cv[1]-full_name PSI-MS controlled vocabulary +MTD cv[1]-version 4.0.9 +MTD cv[1]-uri https://raw.githubusercontent.com/HUPO-PSI/psi-ms-CV/master/psi-ms.obo +MTD database[1] [, , no database, null] +MTD database[1]-prefix null +MTD database[1]-version Unknown +MTD database[1]-uri null +MTD database[2] [, , Local CHEBI copy, ] +MTD database[2]-prefix CHEBI +MTD database[2]-version Unknown +MTD database[2]-uri file:///E:/Projects/MTBLS263/MTLBS263.sdf +MTD small_molecule-quantification_unit [,,Progenesis QI Normalised Abundance,] +MTD small_molecule_feature-quantification_unit [,,Progenesis QI Normalised Abundance,] +MTD id_confidence_measure[1] [MS,MS:1002889,Progenesis MetaScope score,] +MTD id_confidence_measure[2] [MS,MS:1002890,fragmentation score,] +MTD id_confidence_measure[3] [MS,MS:1002891,isotopic fit score,] +MTD small_molecule-identification_reliability [MS, MS:1002896, compound identification confidence level, ] +MTD quantification_method [MS, MS:1001834, LC-MS label-free quantitation analysis, ] + +SMH SML_ID SMF_ID_REFS database_identifier chemical_formula smiles inchi chemical_name uri theoretical_neutral_mass adduct_ions reliability best_id_confidence_measure best_id_confidence_value abundance_assay[1] abundance_assay[2] abundance_assay[3] abundance_assay[4] abundance_assay[5] abundance_assay[6] abundance_study_variable[1] abundance_variation_study_variable[1] abundance_study_variable[2] abundance_variation_study_variable[2] opt_global_Progenesis_identifier +SML 469 6 | 937 CHEBI:16737 C4H7N3O null null Creatinine null 113.0589 [M+H]+ | [M+Na]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 56.4424 59809754.62 63773291.22 61630638.37 59131129.43 63874747.95 66320708.84 185213684.2 3.2135 189326586.2 5.7923 6.90_113.0582n +SML 495 782 CHEBI:17368 C5H4N4O null null Hypoxanthine null 136.0385 [M+H]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 44.0249 1164487.316 1376477.974 1531498.698 1398304.361 1633581.631 2129396.512 4072463.988 13.5722 5161282.504 21.6925 7.34_137.0452m/z +SML 528 13 CHEBI:25017 C6H13NO2 null null Leucine null 131.0946 [M+H]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 48.2759 65543883.46 65475290.35 67694647.59 59237651.35 56077561.47 54207405.41 198713821.4 1.9053 169522618.2 4.4995 8.06_132.1014m/z +SML 546 117 CHEBI:16811 C5H11NO2S null null Methionine null 149.051 [M+H]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 47.6054 8419806.046 7954686.919 8318226.561 8007517.592 7319791.067 7367477.802 24692719.53 2.9711 22694786.46 5.0765 8.56_150.0578m/z +SML 598 18 CHEBI:27266 C5H11NO2 null null Valine null 117.079 [M+H]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 48.7105 21775405.56 23532222.57 24850183.03 18841152.12 22892660.2 21760739.43 70157811.17 6.5963 63494551.76 9.877 9.74_118.0857m/z +SML 615 7 CHEBI:26271 C5H9NO2 null null Proline null 115.0633 [M+H]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 45.8868 59134552.3 57461952.47 60069535.6 55657781.22 56998852.39 60837200.27 176666040.4 2.2433 173493833.9 4.6483 10.13_116.0699m/z +SML 643 153 CHEBI:17775 C5H4N4O3 null null Urate null 168.0283 [M+H]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 44.5238 6594546.767 6679574.386 6147241.614 6238970.002 6287508.483 7032912.143 19421362.77 4.4174 19559390.63 6.8259 10.90_169.0349m/z +SML 723 49 CHEBI:26986 C4H9NO3 null null Threonine null 119.0582 [M+H]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 49.3092 8652081.298 8068845.038 8480535.291 7567115.792 9299021.427 8807513.566 25201461.63 3.5682 25673650.79 10.4293 11.74_120.0649m/z +SML 735 774 CHEBI:15891 C2H7NO3S null null Taurine null 125.0147 [M+H]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 52.8515 5928286.936 5417515.329 5820192.77 6318313.442 7358851.543 6698599.786 17165995.03 4.7042 20375764.77 7.752 11.92_126.0217m/z +SML 738 102 CHEBI:39033 C8H18N2O6S2 null null PIPES [M-H]- null 302.0606 [M+H]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 47.6212 8552283.828 7430405.095 8442646.234 10530094.76 10328394.76 12041933.18 24425335.16 7.5966 32900422.69 8.5397 11.95_303.0674m/z +SML 767 780 CHEBI:22653 C4H8N2O3 null null Asparagine null 132.0535 [M+H]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 50.7965 2465240.29 2312034.279 2478860.339 1261327.834 1504831.482 1670066.495 7256134.907 3.83 4436225.812 13.9047 12.23_133.0602m/z +SML 768 17 CHEBI:28300 C5H10N2O3 null null Glutamine null 146.0691 [M+H]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 47.4401 27880437.27 28389759.04 27913260.3 39816663.53 44101276.59 43411662.29 84183456.61 1.0158 127329602.4 5.4205 12.26_147.0758m/z +SML 793 956 CHEBI:17270 C3H9O6P null null Glycerol-2-phosphate null 172.0137 [M+H]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 46.7956 202854.8011 194138.2384 164949.5227 160047.3574 25984.5007 54558.2681 561942.5623 10.5986 240590.1263 88.0499 12.57_173.0206m/z +SML 806 513 CHEBI:16695 C9H13N2O9P null null UMP null 324.0359 [M+H]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 53.3957 1321073.961 1417953.149 1424344.249 0 0 0 4163371.36 4.1697 0 NaN 12.82_325.0424m/z +SML 905 1067 CHEBI:17268 C6H12O6 null null myo-Inositol null 180.0634 [M+Na]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 52.483 16328.8018 48297.9894 23143.935 148990.3794 143027.0298 170512.9603 87770.7262 57.5538 462530.3694 9.3778 14.42_203.0520m/z +SML 949 566 CHEBI:17552 C10H15N5O11P2 null null GDP null 443.0243 [M+H]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 53.0289 776953.5136 826544.0499 809552.8948 555138.3365 726945.9204 682375.6149 2413050.458 3.1331 1964459.872 13.6155 15.32_444.0304m/z +SML 1022 79 | 523 CHEBI:25094 C6H14N2O2 null null Lysine null 146.1055 [M+H]+ | [M+Na]+ 2 [MS,MS:1002889,Progenesis MetaScope score,] 53.8925 19440344.69 19514108.63 17696364.21 11477221.32 13726671.61 15013706.84 56650817.52 5.4483 40217599.77 13.3519 21.37_146.1049n + +SFH SMF_ID SME_ID_REFS SME_ID_REF_ambiguity_code adduct_ion isotopomer exp_mass_to_charge charge retention_time_in_seconds retention_time_in_seconds_start retention_time_in_seconds_end abundance_assay[1] abundance_assay[2] abundance_assay[3] abundance_assay[4] abundance_assay[5] abundance_assay[6] +SMF 6 1 null [M+H]+ null 114.0654 1 413.81 393.55 447.87 59579140.67 63545698.19 61393680.89 59131129.43 63693769.3 66308065.78 +SMF 7 7 null null null 116.0699 1 607.75 587.39 648.11 59134552.3 57461952.47 60069535.6 55657781.22 56998852.39 60837200.27 +SMF 13 4 null null null 132.1014 1 483.77 455.72 541.07 65543883.46 65475290.35 67694647.59 59237651.35 56077561.47 54207405.41 +SMF 17 13 null null null 147.0758 1 735.86 719.74 768.94 27880437.27 28389759.04 27913260.3 39816663.53 44101276.59 43411662.29 +SMF 18 6 null null null 118.0857 1 584.32 558.3 621.66 21775405.56 23532222.57 24850183.03 18841152.12 22892660.2 21760739.43 +SMF 49 9 null null null 120.0649 1 704.42 691.29 719.74 8652081.298 8068845.038 8480535.291 7567115.792 9299021.427 8807513.566 +SMF 79 18 null [M+H]+ null 147.1122 1 1282.28 1240.7 1327.7 18300216.71 18386757.3 16584466.96 10664352.8 12724569.73 13994405.78 +SMF 102 11 null null null 303.0674 1 717.05 702.2 727.4 8552283.828 7430405.095 8442646.234 10530094.76 10328394.76 12041933.18 +SMF 117 5 null null null 150.0578 1 513.76 496.87 555.22 8419806.046 7954686.919 8318226.561 8007517.592 7319791.067 7367477.802 +SMF 153 8 null null null 169.0349 1 653.98 630.69 667.64 6594546.767 6679574.386 6147241.614 6238970.002 6287508.483 7032912.143 +SMF 513 15 null null null 325.0424 1 768.94 757.1 777.81 1321073.961 1417953.149 1424344.249 0 0 0 +SMF 523 19 null [M+Na]+ null 169.0943 1 1279.2 1261.83 1314.56 1140127.98 1127351.323 1111897.25 812868.519 1002101.884 1019301.062 +SMF 566 17 null null null 444.0304 1 919.02 910.32 930.76 776953.5136 826544.0499 809552.8948 555138.3365 726945.9204 682375.6149 +SMF 774 10 null null null 126.0217 1 714.99 704.42 727.4 5928286.936 5417515.329 5820192.77 6318313.442 7358851.543 6698599.786 +SMF 780 12 null null null 133.0602 1 733.64 722.81 757.1 2465240.29 2312034.279 2478860.339 1261327.834 1504831.482 1670066.495 +SMF 782 3 null null null 137.0452 1 440.1 429.32 455.72 1164487.316 1376477.974 1531498.698 1398304.361 1633581.631 2129396.512 +SMF 937 2 null [M+Na]+ null 136.0475 1 413.81 402.83 419.78 230613.9561 227593.0281 236957.4883 0 180978.6531 12643.0648 +SMF 956 14 null null null 173.0206 1 754.37 751.31 760.07 202854.8011 194138.2384 164949.5227 160047.3574 25984.5007 54558.2681 +SMF 1067 16 null null null 203.052 1 865.23 859.25 871.52 16328.8018 48297.9894 23143.935 148990.3794 143027.0298 170512.9603 + +SEH SME_ID evidence_input_id database_identifier chemical_formula smiles inchi chemical_name uri derivatized_form adduct_ion exp_mass_to_charge charge theoretical_mass_to_charge spectra_ref identification_method ms_level id_confidence_measure[1] id_confidence_measure[2] id_confidence_measure[3] rank opt_global_retention_time_in_seconds opt_global_retention_time_in_seconds_database +SME 1 413.81_114.0654m/z CHEBI:16737 C4H7N3O null null Creatinine null null [M+H]+ 114.0654 1 114.0662 ms_run[1]:controllerType=0 controllerNumber=1 scan=274 | ms_run[1]:controllerType=0 controllerNumber=1 scan=290 | ms_run[2]:controllerType=0 controllerNumber=1 scan=274 | ms_run[2]:controllerType=0 controllerNumber=1 scan=290 | ms_run[3]:controllerType=0 controllerNumber=1 scan=270 | ms_run[3]:controllerType=0 controllerNumber=1 scan=288 | ms_run[4]:controllerType=0 controllerNumber=1 scan=268 | ms_run[4]:controllerType=0 controllerNumber=1 scan=284 | ms_run[5]:controllerType=0 controllerNumber=1 scan=266 | ms_run[5]:controllerType=0 controllerNumber=1 scan=282 | ms_run[6]:controllerType=0 controllerNumber=1 scan=266 | ms_run[6]:controllerType=0 controllerNumber=1 scan=282 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,2] 56.4424 0 99.6059 1 413.81 414 +SME 2 413.81_136.0475m/z CHEBI:16737 C4H7N3O null null Creatinine null null [M+Na]+ 136.0475 1 136.0481 ms_run[1]:controllerType=0 controllerNumber=1 scan=281 | ms_run[2]:controllerType=0 controllerNumber=1 scan=277 | ms_run[3]:controllerType=0 controllerNumber=1 scan=279 | ms_run[4]:controllerType=0 controllerNumber=1 scan=273 | ms_run[5]:controllerType=0 controllerNumber=1 scan=271 | ms_run[6]:controllerType=0 controllerNumber=1 scan=271 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,1] 56.4424 0 99.6059 1 413.81 414 +SME 3 440.10_137.0452m/z CHEBI:17368 C5H4N4O null null Hypoxanthine null null [M+H]+ 137.0452 1 137.0458 ms_run[1]:controllerType=0 controllerNumber=1 scan=301 | ms_run[2]:controllerType=0 controllerNumber=1 scan=297 | ms_run[3]:controllerType=0 controllerNumber=1 scan=299 | ms_run[4]:controllerType=0 controllerNumber=1 scan=291 | ms_run[5]:controllerType=0 controllerNumber=1 scan=289 | ms_run[6]:controllerType=0 controllerNumber=1 scan=289 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,1] 44.0249 0 93.1371 1 440.1 444 +SME 4 483.77_132.1014m/z CHEBI:25017 C6H13NO2 null null Leucine null null [M+H]+ 132.1014 1 132.1019 ms_run[1]:controllerType=0 controllerNumber=1 scan=326 | ms_run[1]:controllerType=0 controllerNumber=1 scan=342 | ms_run[1]:controllerType=0 controllerNumber=1 scan=362 | ms_run[2]:controllerType=0 controllerNumber=1 scan=324 | ms_run[2]:controllerType=0 controllerNumber=1 scan=342 | ms_run[2]:controllerType=0 controllerNumber=1 scan=360 | ms_run[3]:controllerType=0 controllerNumber=1 scan=324 | ms_run[3]:controllerType=0 controllerNumber=1 scan=340 | ms_run[3]:controllerType=0 controllerNumber=1 scan=360 | ms_run[4]:controllerType=0 controllerNumber=1 scan=320 | ms_run[4]:controllerType=0 controllerNumber=1 scan=342 | ms_run[5]:controllerType=0 controllerNumber=1 scan=312 | ms_run[5]:controllerType=0 controllerNumber=1 scan=328 | ms_run[5]:controllerType=0 controllerNumber=1 scan=344 | ms_run[6]:controllerType=0 controllerNumber=1 scan=314 | ms_run[6]:controllerType=0 controllerNumber=1 scan=330 | ms_run[6]:controllerType=0 controllerNumber=1 scan=346 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,2] 48.2759 0 98.8384 1 483.77 486 +SME 5 513.76_150.0578m/z CHEBI:16811 C5H11NO2S null null Methionine null null [M+H]+ 150.0578 1 150.0583 ms_run[1]:controllerType=0 controllerNumber=1 scan=354 | ms_run[2]:controllerType=0 controllerNumber=1 scan=352 | ms_run[3]:controllerType=0 controllerNumber=1 scan=352 | ms_run[4]:controllerType=0 controllerNumber=1 scan=346 | ms_run[5]:controllerType=0 controllerNumber=1 scan=340 | ms_run[6]:controllerType=0 controllerNumber=1 scan=344 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,2] 47.6054 0 93.7529 1 513.76 516 +SME 6 584.32_118.0857m/z CHEBI:27266 C5H11NO2 null null Valine null null [M+H]+ 118.0857 1 118.0863 ms_run[1]:controllerType=0 controllerNumber=1 scan=400 | ms_run[2]:controllerType=0 controllerNumber=1 scan=400 | ms_run[3]:controllerType=0 controllerNumber=1 scan=400 | ms_run[4]:controllerType=0 controllerNumber=1 scan=394 | ms_run[5]:controllerType=0 controllerNumber=1 scan=386 | ms_run[6]:controllerType=0 controllerNumber=1 scan=386 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,2] 48.7105 0 98.9488 1 584.32 582 +SME 7 607.75_116.0699m/z CHEBI:26271 C5H9NO2 null null Proline null null [M+H]+ 116.0699 1 116.0706 ms_run[1]:controllerType=0 controllerNumber=1 scan=416 | ms_run[1]:controllerType=0 controllerNumber=1 scan=432 | ms_run[1]:controllerType=0 controllerNumber=1 scan=448 | ms_run[2]:controllerType=0 controllerNumber=1 scan=416 | ms_run[2]:controllerType=0 controllerNumber=1 scan=432 | ms_run[3]:controllerType=0 controllerNumber=1 scan=416 | ms_run[3]:controllerType=0 controllerNumber=1 scan=432 | ms_run[4]:controllerType=0 controllerNumber=1 scan=406 | ms_run[4]:controllerType=0 controllerNumber=1 scan=422 | ms_run[5]:controllerType=0 controllerNumber=1 scan=402 | ms_run[5]:controllerType=0 controllerNumber=1 scan=418 | ms_run[6]:controllerType=0 controllerNumber=1 scan=402 | ms_run[6]:controllerType=0 controllerNumber=1 scan=418 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,2] 45.8868 0 99.7575 1 607.75 612 +SME 8 653.98_169.0349m/z CHEBI:17775 C5H4N4O3 null null Urate null null [M+H]+ 169.0349 1 169.0356 ms_run[1]:controllerType=0 controllerNumber=1 scan=456 | ms_run[2]:controllerType=0 controllerNumber=1 scan=456 | ms_run[3]:controllerType=0 controllerNumber=1 scan=458 | ms_run[4]:controllerType=0 controllerNumber=1 scan=436 | ms_run[5]:controllerType=0 controllerNumber=1 scan=430 | ms_run[6]:controllerType=0 controllerNumber=1 scan=432 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,2] 44.5238 0 97.0874 1 653.98 648 +SME 9 704.42_120.0649m/z CHEBI:26986 C4H9NO3 null null Threonine null null [M+H]+ 120.0649 1 120.0655 ms_run[1]:controllerType=0 controllerNumber=1 scan=491 | ms_run[2]:controllerType=0 controllerNumber=1 scan=489 | ms_run[3]:controllerType=0 controllerNumber=1 scan=489 | ms_run[4]:controllerType=0 controllerNumber=1 scan=477 | ms_run[5]:controllerType=0 controllerNumber=1 scan=475 | ms_run[6]:controllerType=0 controllerNumber=1 scan=473 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,1] 49.3092 0 98.2503 1 704.42 702 +SME 10 714.99_126.0217m/z CHEBI:15891 C2H7NO3S null null Taurine null null [M+H]+ 126.0217 1 126.0219 ms_run[2]:controllerType=0 controllerNumber=1 scan=502 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,2] 52.8515 0 91.8689 1 714.99 714 +SME 11 717.05_303.0674m/z CHEBI:39033 C8H18N2O6S2 null null PIPES [M-H]- null null [M+H]+ 303.0674 1 303.0679 ms_run[1]:controllerType=0 controllerNumber=1 scan=498 | ms_run[2]:controllerType=0 controllerNumber=1 scan=504 | ms_run[3]:controllerType=0 controllerNumber=1 scan=502 | ms_run[5]:controllerType=0 controllerNumber=1 scan=482 | ms_run[6]:controllerType=0 controllerNumber=1 scan=480 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,2] 47.6212 0 91.4395 1 717.05 714 +SME 12 733.64_133.0602m/z CHEBI:22653 C4H8N2O3 null null Asparagine null null [M+H]+ 133.0602 1 133.0608 ms_run[1]:controllerType=0 controllerNumber=1 scan=515 | ms_run[2]:controllerType=0 controllerNumber=1 scan=513 | ms_run[3]:controllerType=0 controllerNumber=1 scan=513 | ms_run[4]:controllerType=0 controllerNumber=1 scan=501 | ms_run[5]:controllerType=0 controllerNumber=1 scan=497 | ms_run[6]:controllerType=0 controllerNumber=1 scan=497 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,1] 50.7965 0 94.3454 1 733.64 732 +SME 13 735.86_147.0758m/z CHEBI:28300 C5H10N2O3 null null Glutamine null null [M+H]+ 147.0758 1 147.0764 ms_run[1]:controllerType=0 controllerNumber=1 scan=512 | ms_run[2]:controllerType=0 controllerNumber=1 scan=514 | ms_run[3]:controllerType=0 controllerNumber=1 scan=514 | ms_run[4]:controllerType=0 controllerNumber=1 scan=498 | ms_run[4]:controllerType=0 controllerNumber=1 scan=514 | ms_run[5]:controllerType=0 controllerNumber=1 scan=494 | ms_run[6]:controllerType=0 controllerNumber=1 scan=510 | ms_run[6]:controllerType=0 controllerNumber=1 scan=492 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,2] 47.4401 0 98.2785 1 735.86 732 +SME 14 754.37_173.0206m/z CHEBI:17270 C3H9O6P null null Glycerol-2-phosphate null null [M+H]+ 173.0206 1 173.021 ms_run[1]:controllerType=0 controllerNumber=1 scan=531 | ms_run[2]:controllerType=0 controllerNumber=1 scan=529 | ms_run[3]:controllerType=0 controllerNumber=1 scan=529 | ms_run[4]:controllerType=0 controllerNumber=1 scan=515 | ms_run[5]:controllerType=0 controllerNumber=1 scan=511 | ms_run[6]:controllerType=0 controllerNumber=1 scan=511 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,1] 46.7956 0 95.3687 1 754.37 750 +SME 15 768.94_325.0424m/z CHEBI:16695 C9H13N2O9P null null UMP null null [M+H]+ 325.0424 1 325.0431 ms_run[1]:controllerType=0 controllerNumber=1 scan=540 | ms_run[2]:controllerType=0 controllerNumber=1 scan=538 | ms_run[3]:controllerType=0 controllerNumber=1 scan=542 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,2] 53.3957 0 92.7484 1 768.94 768 +SME 16 865.23_203.0520m/z CHEBI:17268 C6H12O6 null null myo-Inositol null null [M+Na]+ 203.052 1 203.0526 ms_run[1]:controllerType=0 controllerNumber=1 scan=607 | ms_run[2]:controllerType=0 controllerNumber=1 scan=605 | ms_run[3]:controllerType=0 controllerNumber=1 scan=607 | ms_run[4]:controllerType=0 controllerNumber=1 scan=589 | ms_run[5]:controllerType=0 controllerNumber=1 scan=585 | ms_run[6]:controllerType=0 controllerNumber=1 scan=585 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,1] 52.483 0 92.3456 1 865.23 864 +SME 17 919.02_444.0304m/z CHEBI:17552 C10H15N5O11P2 null null GDP null null [M+H]+ 444.0304 1 444.0316 ms_run[3]:controllerType=0 controllerNumber=1 scan=644 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,2] 53.0289 0 89.9483 1 919.02 918 +SME 18 1282.28_147.1122m/z CHEBI:25094 C6H14N2O2 null null Lysine null null [M+H]+ 147.1122 1 147.1128 ms_run[1]:controllerType=0 controllerNumber=1 scan=856 | ms_run[1]:controllerType=0 controllerNumber=1 scan=872 | ms_run[1]:controllerType=0 controllerNumber=1 scan=886 | ms_run[2]:controllerType=0 controllerNumber=1 scan=856 | ms_run[2]:controllerType=0 controllerNumber=1 scan=872 | ms_run[2]:controllerType=0 controllerNumber=1 scan=888 | ms_run[3]:controllerType=0 controllerNumber=1 scan=862 | ms_run[3]:controllerType=0 controllerNumber=1 scan=876 | ms_run[3]:controllerType=0 controllerNumber=1 scan=890 | ms_run[4]:controllerType=0 controllerNumber=1 scan=836 | ms_run[4]:controllerType=0 controllerNumber=1 scan=850 | ms_run[4]:controllerType=0 controllerNumber=1 scan=864 | ms_run[5]:controllerType=0 controllerNumber=1 scan=836 | ms_run[5]:controllerType=0 controllerNumber=1 scan=850 | ms_run[5]:controllerType=0 controllerNumber=1 scan=864 | ms_run[6]:controllerType=0 controllerNumber=1 scan=834 | ms_run[6]:controllerType=0 controllerNumber=1 scan=848 | ms_run[6]:controllerType=0 controllerNumber=1 scan=862 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,2] 53.8925 0 98.898 1 1282.28 1284 +SME 19 1279.20_169.0943m/z CHEBI:25094 C6H14N2O2 null null Lysine null null [M+Na]+ 169.0943 1 169.0947 ms_run[1]:controllerType=0 controllerNumber=1 scan=882 | ms_run[2]:controllerType=0 controllerNumber=1 scan=870 | ms_run[3]:controllerType=0 controllerNumber=1 scan=872 | ms_run[4]:controllerType=0 controllerNumber=1 scan=846 | ms_run[5]:controllerType=0 controllerNumber=1 scan=846 | ms_run[6]:controllerType=0 controllerNumber=1 scan=854 [,,Progenesis MetaScope,] [MS,MS:1000511,ms level,2] 53.8925 0 98.898 1 1279.2 1284