Mercurial > repos > galaxyp > pyteomics_mztab2tsv

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"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 58fe8232b7f4659b37e8725197d63e81efae0683"
author galaxyp
date Fri, 15 Jan 2021 21:10:59 +0000
parents 84e4b5d4b7ad
children
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84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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1 COM Meta data section
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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2 MTD mzTab-version 2.0.0-M
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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3 MTD mzTab-ID ISAS-2018-1234
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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4 MTD description Minimal proposed sample file for identification and quantification of lipids
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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5 MTD publication[1] pubmed:29039908 | doi:10.1021/acs.analchem.7b03576
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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6 MTD cv[1]-label MS
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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7 MTD cv[1]-full_name PSI-MS controlled vocabulary
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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8 MTD cv[1]-version 4.0.18
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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9 MTD cv[1]-uri https://github.com/HUPO-PSI/psi-ms-CV/blob/master/psi-ms.obo
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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10 MTD cv[2]-label MSIO
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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11 MTD cv[2]-uri https://www.ebi.ac.uk/ols/ontologies/msio
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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12 MTD cv[2]-version 1.0.1
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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13 MTD cv[2]-full_name Metabolomics Standards Initiative Ontology (MSIO)
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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14 MTD cv[3]-label UO
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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15 MTD cv[3]-full_name Units of Measurement Ontology
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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16 MTD cv[3]-version 2017-09-25
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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17 MTD cv[3]-uri http://purl.obolibrary.org/obo/uo.owl
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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18 MTD quantification_method [MS, MS:1001838, SRM quantitation analysis, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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19 MTD sample_processing[1] [MSIO, MSIO:0000148, high performance liquid chromatography, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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20 MTD instrument[1]-name [MS, MS:1001911, Q Exactive , ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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21 MTD instrument[1]-source [MS, MS:1000073, electrospray ionization, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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22 MTD instrument[1]-analyzer[1] [MS, MS:1000081, quadrupole, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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23 MTD instrument[1]-analyzer[2] [MS, MS:1000484, orbitrap, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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24 MTD instrument[1]-detector [MS, MS:1000624, inductive detector, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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25 MTD software[1] [MS, MS:1000532, Xcalibur,2.8-280502/2.8.1.2806]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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26 MTD software[1]-setting[1] ScheduledSRMWindow: 2 min
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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27 MTD software[1]-setting[2] CycleTime: 2 s
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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28 MTD software[2] [MS, MS:1000922, Skyline, 3.5.0.9319]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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29 MTD software[2]-setting[1] MSMSmassrange: (50.0, 1800.0)
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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30 MTD sample[1] QEx-1273-prm-sp1
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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31 MTD sample[1]-description Sphingolipids with concentration reported as picomolar per mg of protein, abundances are reported after calibration correction.
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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32 MTD ms_run[1]-location file:///C:/data/QEx-1273-prm-sp1.mzML
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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33 MTD ms_run[1]-format [MS, MS:1000584, mzML file, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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34 MTD ms_run[1]-id_format [MS, MS:1000768, Thermo nativeID format, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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35 MTD ms_run[1]-scan_polarity[1] [MS, MS:1000130, positive scan, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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36 MTD ms_run[1]-instrument_ref instrument[1]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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37 MTD assay[1] Description of assay 1
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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38 MTD assay[1]-sample_ref sample[1]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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39 MTD assay[1]-ms_run_ref ms_run[1]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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40 MTD study_variable[1] Sphingolipid SRM Quantitation
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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41 MTD study_variable[1]-assay_refs assay[1]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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42 MTD study_variable[1]-description sphingolipid srm quantitation
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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43 MTD study_variable[1]-average_function [MS, MS:1002883, median, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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44 MTD study_variable[1]-variation_function [MS, MS:1002885, standard error, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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45 MTD small_molecule-quantification_unit [UO, UO:0000072, picomolal, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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46 MTD small_molecule_feature-quantification_unit [UO, UO:0000072, picomolal, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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47 MTD small_molecule-identification_reliability [MS, MS:1002896, compound identification confidence level, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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48 MTD database[1] [,, Pubchem, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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49 MTD database[1]-prefix PUBCHEM-CPD
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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50 MTD database[1]-version 02.12.2017
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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51 MTD database[1]-uri https://www.ncbi.nlm.nih.gov/pccompound
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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52 MTD database[2] [,, LipidMaps, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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53 MTD database[2]-prefix LM
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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54 MTD database[2]-version 2017-12
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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55 MTD database[2]-uri http://www.lipidmaps.org/
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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56 MTD database[3] [,, LipidCreator Transitions, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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57 MTD database[3]-prefix LCTR
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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58 MTD database[3]-version 2018-07
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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59 MTD database[3]-uri https://lifs.isas.de/lipidcreator
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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60 COM MTD colunit-small_molecule retention_time=[UO, UO:0000010, second, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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61 MTD colunit-small_molecule_evidence opt_global_mass_error=[UO, UO:0000169, parts per million, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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62 MTD id_confidence_measure[1] [MS, MS:1002890, fragmentation score, ]
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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63 MTD external_study_uri[1] file:///C:/data/prm.sky.zip
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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64
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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65 COM "MzTab 2.0.0-M ""proposed"" specification"
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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66 COM Summary rows.
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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67 COM Evidences (e.g. multiple modifications, adducts incl. charge variants are summarized).
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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68 COM For most use cases this summary lines may be sufficient.
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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69 COM Negative and positive scan polarities are currently not explicitly included, this is still under debate in the mzTAB community.
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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70 SMH SML_ID SMF_ID_REFS chemical_name database_identifier chemical_formula smiles inchi uri theoretical_neutral_mass adduct_ions reliability best_id_confidence_measure best_id_confidence_value abundance_assay[1] abundance_study_variable[1] abundance_variation_study_variable[1] opt_global_lipid_category opt_global_lipid_species opt_global_lipid_best_id_level
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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71 SML 1 1 | 2 | 3 | 4 Cer(d18:1/24:0) LM:LMSP02010012 C42H83NO3 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1 http://www.lipidmaps.org/data/LMSDRecord.php?LM_ID=LMSP02010012 649.6373 [M+H]+ 2 [,, qualifier ions exact mass,] 0.958 4.448784E-05 4.448784E-05 0 Sphingolipids Cer 42:1 Cer d18:1/24:0
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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72
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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73 COM MS feature rows , used to report m/z and individual abundance information for quantification
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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74 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] opt_global_quantifiers_SMF_ID_REFS
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
galaxyp
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75 SMF 1 1 null [M+H]1+ null 650.6432 1 821.2341 756.0000 954.0000 4.448784E-05 3
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
galaxyp
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76 SMF 2 2 null null null 252.2677 1 821.2341 756.0000 954.0000 6.673176E-06 null
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
galaxyp
parents:
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77 SMF 3 3 null null null 264.2689 1 821.2341 756.0000 954.0000 1.3346352E-05 null
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
galaxyp
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diff changeset
78 SMF 4 4 null null null 282.2788 1 821.2341 756.0000 954.0000 9.831813E-06 null
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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79
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
galaxyp
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80 COM Evidence rows for parent / fragment ions.
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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81 COM Primary use case: report single hits from spectral library or accurate mass searches without quantification. -> Qualification
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
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82 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 opt_global_mass_error spectra_ref identification_method ms_level id_confidence_measure[1] rank opt_global_qualifiers_evidence_grouping_ID_REFS
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
galaxyp
parents:
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83 SME 1 1 LM:LMSP0501AB02 C42H83NO3 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1 LacCer d18:1/12:0 http://www.lipidmaps.org/data/LMSDRecord.php?LM_ID=LMSP02010012 null [M+H]1+ 650.6432 1 650.6446 -2.1517 ms_run[1]:controllerType=0 controllerNumber=1 scan=731 [,, qualifier ions exact mass,] [MS,MS:1000511, ms level, 1] 0.958 1 2
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
galaxyp
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84 SME 2 2 LCTR:LCTR0809812 C17H33N null null Cer d18:1/24:0 W' - CHO null null null 252.2677 1 252.2686 -3.5676 ms_run[1]:controllerType=0 controllerNumber=1 scan=732 [,, exact mass, ] [MS,MS:1000511, ms level, 2] 0.9780 1 null
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
galaxyp
parents:
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85 SME 3 2 LCTR:LCTR0871245 C18H33N null null Cer d18:1/24:0 W'' null null null 264.2689 1 264.2686 -1.1352 ms_run[1]:controllerType=0 controllerNumber=1 scan=732 [,, exact mass, ] [MS,MS:1000511, ms level, 2] 0.7500 1 null
84e4b5d4b7ad "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/pyteomics commit 49b21b01937067ffc7cf088e615d68177644640b"
galaxyp
parents:
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86 SME 4 2 LCTR:LCTR0809711 C18H35NO null null Cer d18:1/24:0 W' null null null 282.2788 1 282.2791 -1.0628 ms_run[1]:controllerType=0 controllerNumber=1 scan=732 [,, exact mass, ] [MS,MS:1000511, ms level, 2] 0.8760 1 null