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Delete lcms

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  1. lcms/annotation.csv +0 -0
  2. lcms/customDB.csv +0 -42
  3. lcms/fbmn.mgf +0 -3
  4. lcms/fbmn/gnps2/flow_filelinking.yaml +0 -144
  5. lcms/fbmn/gnps2/job_dag.html +0 -109
  6. lcms/fbmn/gnps2/job_parameters.yaml +0 -33
  7. lcms/fbmn/gnps2/job_report.html +0 -0
  8. lcms/fbmn/gnps2/job_timeline.html +0 -0
  9. lcms/fbmn/gnps2/nextflow_stdout.log +0 -0
  10. lcms/fbmn/gnps2/nf_cmd.sh +0 -1
  11. lcms/fbmn/gnps2/nf_output/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf.tsv +0 -1
  12. lcms/fbmn/gnps2/nf_output/AASDB.mgf.tsv +0 -1
  13. lcms/fbmn/gnps2/nf_output/BERKELEY-LAB.mgf.tsv +0 -1
  14. lcms/fbmn/gnps2/nf_output/BILELIB19.mgf.tsv +0 -1
  15. lcms/fbmn/gnps2/nf_output/BIRMINGHAM-UHPLC-MS-NEG.mgf.tsv +0 -1
  16. lcms/fbmn/gnps2/nf_output/BIRMINGHAM-UHPLC-MS-POS.mgf.tsv +0 -1
  17. lcms/fbmn/gnps2/nf_output/BMDMS-NP.mgf.tsv +0 -1
  18. lcms/fbmn/gnps2/nf_output/CASMI.mgf.tsv +0 -1
  19. lcms/fbmn/gnps2/nf_output/CMMC-FOOD-BIOMARKERS.mgf.tsv +0 -1
  20. lcms/fbmn/gnps2/nf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv +0 -1
  21. lcms/fbmn/gnps2/nf_output/DMIM-DRUG-METABOLITE-LIBRARY.mgf.tsv +0 -1
  22. lcms/fbmn/gnps2/nf_output/DRUGS-OF-ABUSE-LIBRARY.mgf.tsv +0 -1
  23. lcms/fbmn/gnps2/nf_output/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf.tsv +0 -1
  24. lcms/fbmn/gnps2/nf_output/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf.tsv +0 -1
  25. lcms/fbmn/gnps2/nf_output/ECRFS_DB.mgf.tsv +0 -1
  26. lcms/fbmn/gnps2/nf_output/ELIXDB-LICHEN-DATABASE.mgf.tsv +0 -1
  27. lcms/fbmn/gnps2/nf_output/GNPS-COLLECTIONS-MISC.mgf.tsv +0 -1
  28. lcms/fbmn/gnps2/nf_output/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf.tsv +0 -1
  29. lcms/fbmn/gnps2/nf_output/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf.tsv +0 -1
  30. lcms/fbmn/gnps2/nf_output/GNPS-D2-AMINO-LIPID-LIBRARY.mgf.tsv +0 -1
  31. lcms/fbmn/gnps2/nf_output/GNPS-EMBL-MCF.mgf.tsv +0 -1
  32. lcms/fbmn/gnps2/nf_output/GNPS-FAULKNERLEGACY.mgf.tsv +0 -1
  33. lcms/fbmn/gnps2/nf_output/GNPS-IOBA-NHC.mgf.tsv +0 -1
  34. lcms/fbmn/gnps2/nf_output/GNPS-LIBRARY.mgf.tsv +0 -1
  35. lcms/fbmn/gnps2/nf_output/GNPS-MSMLS.mgf.tsv +0 -1
  36. lcms/fbmn/gnps2/nf_output/GNPS-N-ACYL-LIPIDS-MASSQL.mgf.tsv +0 -1
  37. lcms/fbmn/gnps2/nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv +0 -1
  38. lcms/fbmn/gnps2/nf_output/GNPS-NIH-CLINICALCOLLECTION2.mgf.tsv +0 -1
  39. lcms/fbmn/gnps2/nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf.tsv +0 -1
  40. lcms/fbmn/gnps2/nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv +0 -1
  41. lcms/fbmn/gnps2/nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv +0 -1
  42. lcms/fbmn/gnps2/nf_output/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf.tsv +0 -1
  43. lcms/fbmn/gnps2/nf_output/GNPS-NIST14-MATCHES.mgf.tsv +0 -1
  44. lcms/fbmn/gnps2/nf_output/GNPS-NUTRI-METAB-FEM-NEG.mgf.tsv +0 -1
  45. lcms/fbmn/gnps2/nf_output/GNPS-NUTRI-METAB-FEM-POS.mgf.tsv +0 -1
  46. lcms/fbmn/gnps2/nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv +0 -1
  47. lcms/fbmn/gnps2/nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv +0 -1
  48. lcms/fbmn/gnps2/nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv +0 -1
  49. lcms/fbmn/gnps2/nf_output/GNPS-SELLECKCHEM-FDA-PART1.mgf.tsv +0 -1
  50. lcms/fbmn/gnps2/nf_output/GNPS-SELLECKCHEM-FDA-PART2.mgf.tsv +0 -1
lcms/annotation.csv DELETED
The diff for this file is too large to render. See raw diff
 
lcms/customDB.csv DELETED
@@ -1,42 +0,0 @@
1
- mz,rt,adduct,name,formula,neutral mass,CAS,PubChemCID,smiles,branch,confirmed_std,standard,fragments,samples,FeatID,USI,GNPSdash,comment
2
- 216.138,9.4,[M+H]+,Cinnamoylpiperidine,C14H17NO,215.131,,764160,O=C(N1CCCCC1)/C=C/C2=CC=CC=C2,PL,TRUE,PA03,,"P26, P55",6003,,,
3
- 276.159,8.58,[M+H]+,PL-prec276,C16H21NO3,275.1521,,2327270,COC1=C(OC)C=C(/C=C/C(N2CCCCC2)=O)C=C1,PL,TRUE,PA10,,P26,4968,,,
4
- 288.123,8.5,[M+H]+,Demethoxypiperlongumine,C16H17NO4,287.1157,,14707485,COC1=C(OC)C=C(/C=C/C(N2CCC=CC2=O)=O)C=C1,PL,TRUE,PA14,,"P09, P26",4858,,,
5
- 605.249,9.36,[M+H]+,PL-prec276-dimer,C33H36N2O9,604.242,,73046783,COC1=C(OC)C=C(C2C(C(N3CCC=CC3=O)=O)C(C4=CC(OC)=C(OC)C(OC)=C4)C2C(N5CCC=CC5=O)=O)C=C1,PL,,,,,5963,,,
6
- 306.17,8.9,[M+H]+,PL-prec306,C17H23NO4,305.1627,,1051540,COC1=CC(/C=C/C(N2CCCCC2)=O)=CC(OC)=C1OC,PL,TRUE,PA01,,"P09, P26",5384,,,
7
- 304.154,9.56,[M+H]+,PL-prec304,C17H21NO4,303.147,,,COC1=CC(/C=C/C(N2CCC=CC2)=O)=CC(OC)=C1OC,PL,,,,"P09, P26",6162,,,
8
- 320.149,9.07,[M+H]+,DehydroPL,C17H21NO5,319.142,,,[O]C1=CC(/C=C/C(N2C(CCCC2)=O)=O)=CC(OC)=C1OC,PL,TRUE,PA06,,"P09, P26",5585,,,
9
- 318.134,8.84,[M+H]+,PL,C17H19NO5,317.1263,,637858,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,PL,TRUE,Commercial,,"P09, P26",5295,,,
10
- 318.134,8.02,[M+H]+,PL-iso1,C17H19NO5,317.1263,,,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,PL,TRUE,Commercial,,"P09, P26",,,,
11
- 318.134,9.6,[M+H]+,PL-iso2,C17H19NO5,317.1263,,,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,PL,TRUE,Commercial,,"P09, P26",,,,
12
- 635.259,10.42,[M+H]+,PL-dimer,C34H38N2O10,634.2526,,14782642,COC1=C(OC)C=C([C@@H]2[C@@H](C(N3CCC=CC3=O)=O)[C@H](C4=CC(OC)=C(OC)C(OC)=C4)[C@H]2C(N5CCC=CC5=O)=O)C=C1OC,PL,,,,P09,7324,,,
13
- 635.259,9.34,[M+H]+,PL-dimer_iso1,C34H38N2O10,634.2526,,,COC1=C(OC)C=C([C@@H]2[C@@H](C(N3CCC=CC3=O)=O)[C@H](C4=CC(OC)=C(OC)C(OC)=C4)[C@H]2C(N5CCC=CC5=O)=O)C=C1OC,PL,,,,P09,,,,
14
- 635.259,9.98,[M+H]+,PL-dimer_iso2,C34H38N2O10,634.2526,,,COC1=C(OC)C=C([C@@H]2[C@@H](C(N3CCC=CC3=O)=O)[C@H](C4=CC(OC)=C(OC)C(OC)=C4)[C@H]2C(N5CCC=CC5=O)=O)C=C1OC,PL,,,,P09,,,,
15
- 202.122,8.29,[M+H]+,1-Cinnamoylpyrrolidine,C13H15NO,201.115,,765514,O=C(N1CCCC1)/C=C/C2=CC=CC=C2,Pyrrolidin-PL,TRUE,PA07,,"P26, P54",4697,,,
16
- 262.1438,7.53,[M+H]+,Pyrrolidin-PL-prec262,C15H19NO3,261.1365,,,COC1=C(OC)C=C(/C=C/C(N2CCCC2)=O)C=C1,Pyrrolidin-PL,TRUE,PA11,,"P25, P26, P54",4038,,,
17
- 292.154,7.87,[M+H]+,Pyrrolidin-PL," C16H21NO4",291.147,,121169,COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2,Pyrrolidin-PL,TRUE,PA02,,"P25, P26, P54",4322,,,
18
- 286.144,10.13,[M+H]+,Piperine,C17H19NO3,285.1364,,638024,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,Piperine,TRUE,Commercial,,"P23-Fr, P26, P27, P32, P55, P56",6908,,,
19
- 286.144,10.26,[M+H]+,Piperine-iso1,C17H19NO3,285.1364,,,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,Piperine,TRUE,Commercial,,"P23-Fr, P26, P27, P32, P55, P56",,,,
20
- 286.144,10.43,[M+H]+,Piperine-iso2,C17H19NO3,285.1364,,,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,Piperine,TRUE,Commercial,,"P23-Fr, P26, P27, P32, P55, P56",,,,
21
- 340.1907,12.17,[M+H]+,Dehydropipernonaline,C21H25NO3,339.1834,,147128,O=C(/C=C/C=C/CC/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,Piperine,,,,"P26, P32, P54, P56",9674,,,
22
- 274.143,9.66,[M+H]+,Piperlonguminine,C16H19NO3,273.1364,,5320621,CC(CNC(/C=C/C=C/C1=CC2=C(OCO2)C=C1)=O)C,Piperlonguminine,TRUE,PA20,,"P27, P32, P55, P56",6375,,,
23
- 274.143,9.89,[M+H]+,Piperlonguminine-iso1,C16H19NO3,273.1364,,,CC(CNC(/C=C/C=C/C1=CC2=C(OCO2)C=C1)=O)C,Piperlonguminine,TRUE,PA20,,"P27, P32, P55, P56",,,,
24
- 274.143,10.18,[M+H]+,Piperlonguminine-iso2,C16H19NO3,273.1364,,,CC(CNC(/C=C/C=C/C1=CC2=C(OCO2)C=C1)=O)C,Piperlonguminine,TRUE,PA20,,"P27, P32, P55, P56",,,,
25
- 276.159,9.67,[M+H]+,PubChem-71345969,C16H21NO3,275.1521,,71345969,CC(CNC(C=CCCC1=CC2=C(OCO2)C=C1)=O)C,Piperlonguminine,,,,"P27, P32, P55",,,,
26
- 384.2533,13.98,[M+H]+,Guineensine,C24H33NO3,383.246,,6442405,CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2,Piperlonguminine,,,,"P27, P32, P55, P56",11124,,,
27
- 272.128,9.12,[M+H]+,Piperyline,C16H17NO3,271.1208,,636537,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,Piperyline,TRUE,PA08,,"P23, P32, P54, P56",5648,,,
28
- 272.128,9.4,[M+H]+,Piperyline-iso1,C16H17NO3,271.1208,,,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,Piperyline,TRUE,PA08,,"P23, P32, P54, P56",,,,
29
- 272.128,9.57,[M+H]+,Piperyline-iso2,C16H17NO3,271.1208,,,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,Piperyline,TRUE,PA08,,"P23, P32, P54, P56",,,,
30
- 326.1758,11.26,[M+H]+,PubChem-73155234,C20H23NO3,325.1677,,73155234,C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3,Piperyline,,,,"P23, P25, P26, P27, P32, P54, P56",8527,,,
31
- 302.175,10.68,[M+H]+,PubChem-10638035,C18H23NO3,301.1677,,10638035,O=C(/C=C/CCCCC1=CC2=C(OCO2)C=C1)N3CCCC3,Piperyline,,,,"P26, P32, P54,P55",,,,
32
- 354.2064,12.6,[M+H]+,PubChem75597680,C22H27NO3,353.199,,75597680,O=C(C=CC=CCCCCC=CC1=CC2=C(OCO2)C=C1)N3CCCC3,Piperyline,,,,"P26, P54, P56",,,,
33
- 272.1286,3.3,[M+H]+,Norcoclaurine,C16H17NO3,271.1208,,114840,C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O,Norcoclaurine,TRUE,Commercial,255.1017,,866,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:866,http://metabolomics-usi.gnps2.org/dashinterface?usi1=mzspec%3AGNPS2%3ATASK-a844d8ee4f534c21950b031d70b7254f-nf_output%2Fclustering%2Fspectra_reformatted.mgf%3Ascan%3A866&width=10.0&height=6.0&mz_min=None&mz_max=None&max_intensity=125&annotate_precision=4&annotation_rotation=90&cosine=standard&fragment_mz_tolerance=0.1&grid=True&annotate_peaks=%5B%5B107.04910278320312%2C%20143.04910278320312%2C%20161.0597381591797%2C%20272.12823486328125%2C%20255.10169982910156%2C%20237.09120178222656%2C%20209.09634399414062%5D%2C%20%5B%5D%5D,
34
- 286.1443,4.12,[M+H]+,Coclaurine,C17H19NO3,285.1364,,160487,COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O,Norcoclaurine,,,269.1171,,1321,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:1321,http://metabolomics-usi.gnps2.org/dashinterface?usi1=mzspec%3AGNPS2%3ATASK-a844d8ee4f534c21950b031d70b7254f-nf_output%2Fclustering%2Fspectra_reformatted.mgf%3Ascan%3A1321&width=10.0&height=6.0&mz_min=None&mz_max=None&max_intensity=125&annotate_precision=4&annotation_rotation=90&cosine=standard&fragment_mz_tolerance=0.1&grid=True&annotate_peaks=%5B%5B107.04911041259766%2C%20143.04905700683594%2C%20161.0598907470703%2C%20209.09619140625%2C%20237.09092712402344%2C%20269.1170654296875%2C%20286.14385986328125%2C%20254.09352111816406%5D%2C%20%5B%5D%5D,
35
- 286.1443,5.1,[M+H]+,Coclaurine-iso,C17H19NO3,285.1364,,601299,COC1=C(C=C2CCNC(C2=C1)CC3=CC=C(C=C3)O)O,Norcoclaurine,,,269.1171,,2221,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:2221,http://metabolomics-usi.gnps2.org/dashinterface?usi1=mzspec%3AGNPS2%3ATASK-a844d8ee4f534c21950b031d70b7254f-nf_output%2Fclustering%2Fspectra_reformatted.mgf%3Ascan%3A2221&width=10.0&height=6.0&mz_min=None&mz_max=None&max_intensity=125&annotate_precision=4&annotation_rotation=90&cosine=standard&fragment_mz_tolerance=0.1&grid=True&annotate_peaks=%5B%5B107.04911041259766%2C%20269.1174011230469%2C%20286.1441345214844%2C%20237.0912628173828%5D%2C%20%5B%5D%5D,
36
- 286.1443,3.88,[M+H]+,N-methylnorcoclaurine,C17H19NO3,285.1364,,10589195,OC1=C(O)C=C2C(CC3=CC=C(O)C=C3)N(C)CCC2=C1,Norcoclaurine,,,255.1017,,1173,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:1173,http://metabolomics-usi.gnps2.org/dashinterface?usi1=mzspec%3AGNPS2%3ATASK-a844d8ee4f534c21950b031d70b7254f-nf_output%2Fclustering%2Fspectra_reformatted.mgf%3Ascan%3A1173&width=10.0&height=6.0&mz_min=None&mz_max=None&max_intensity=125&annotate_precision=4&annotation_rotation=90&cosine=standard&fragment_mz_tolerance=0.1&grid=True&annotate_peaks=%5B%5B107.04866790771484%2C%20143.0487518310547%2C%20161.05935668945312%2C%20209.09625244140625%2C%20237.09054565429688%2C%20255.1013641357422%2C%20286.14398193359375%5D%2C%20%5B%5D%5D,
37
- 300.1594,3.1,[M]+,N-dimethylnorcoclaurine,C18H22NO3+,300.1594,,156022266,OC1=C(O)C=C2C([N+](C)(C)CCC2=C1)CC3=CC=C(O)C=C3,Norcoclaurine,,,255.1017; 58.0652,,757,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:757,http://metabolomics-usi.gnps2.org/dashinterface?usi1=mzspec%3AGNPS2%3ATASK-a844d8ee4f534c21950b031d70b7254f-nf_output%2Fclustering%2Fspectra_reformatted.mgf%3Ascan%3A757&width=10.0&height=6.0&mz_min=None&mz_max=None&max_intensity=125&annotate_precision=4&annotation_rotation=90&cosine=standard&fragment_mz_tolerance=0.1&grid=True&annotate_peaks=%5B%5B107.04910278320312%2C%20237.09112548828125%2C%2058.065391540527344%2C%20300.1596374511719%2C%20255.1015625%5D%2C%20%5B%5D%5D,
38
- 300.1594,4.19,[M+H]+,N-Methylcoclaurine,C18H21NO3,299.1521,,2752274,CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC,Norcoclaurine,,,,,1371,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:1371,http://metabolomics-usi.gnps2.org/dashinterface?usi1=mzspec%3AGNPS2%3ATASK-a844d8ee4f534c21950b031d70b7254f-nf_output%2Fclustering%2Fspectra_reformatted.mgf%3Ascan%3A1371&width=10.0&height=6.0&mz_min=None&mz_max=None&max_intensity=125&annotate_precision=4&annotation_rotation=90&cosine=standard&fragment_mz_tolerance=0.1&grid=True&annotate_peaks=%5B%5B58.065101623535156%2C%20107.04915618896484%2C%20237.09146118164062%2C%20300.1600646972656%2C%20269.11767578125%5D%2C%20%5B%5D%5D,
39
- ,,,,,,,,,,,,,,,,,
40
- 328.1913,4.47,[M]+,PubChem2752261,C20H26NO3+,328.1907,,2752261,C[N+]1(C)CCC2=CC(OC)=C(OC)C=C2C1CC3=CC=C(O)C=C3,Norcoclaurine,,,283.1331; 58.0652,,1599,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:1599,https://metabolomics-usi.gnps2.org/dashinterface/?usi1=mzspec%3AGNPS2%3ATASK-a844d8ee4f534c21950b031d70b7254f-nf_output%2Fclustering%2Fspectra_reformatted.mgf%3Ascan%3A1599&width=10.0&height=6.0&mz_min=None&mz_max=None&max_intensity=125&annotate_precision=4&annotation_rotation=90&cosine=standard&fragment_mz_tolerance=0.1&grid=True&annotate_peaks=%5B%5B107.04907989501953%2C%20283.1331481933594%2C%20328.1907958984375%2C%20189.0911407470703%5D%2C%20%5B%5D%5D,
41
- 330.2064,,[M+H]+,Joshclaurine-1,C20H27NO3,329.1991,,162938190,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,Norcoclaurine,TRUE,Isolated,,,2987,mzspec:GNPS2:TASK-a844d8ee4f534c21950b031d70b7254f-nf_output/clustering/spectra_reformatted.mgf:scan:2987,,
42
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- target: input_libraries/ELIXDB-LICHEN-DATABASE.mgf
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- target: input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf
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- - parameter: input_libraries
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- target: input_libraries/LDB_NEGATIVE.mgf
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- - parameter: input_libraries
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- target: input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf
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- target: input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf
143
- - parameter: input_libraries
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- target: input_libraries/GNPS-SCIEX-LIBRARY.mgf
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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lcms/fbmn/gnps2/job_parameters.yaml DELETED
@@ -1,33 +0,0 @@
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- OMETAFLOW_SERVER: http://ometaflow-launchserver:4000
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- OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library
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lcms/fbmn/gnps2/job_timeline.html DELETED
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lcms/fbmn/gnps2/nf_cmd.sh DELETED
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- nextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/16b6a354fd68486e9638497b8e105437/job_parameters.yaml -w /data/nf_data/server/nf_work/16b6a354fd68486e9638497b8e105437 -with-report /data/nf_data/server/nf_tasks/16b6a354fd68486e9638497b8e105437/job_report.html -with-timeline /data/nf_data/server/nf_tasks/16b6a354fd68486e9638497b8e105437/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/16b6a354fd68486e9638497b8e105437/job_dag.html -with-weblog http://localhost:4000/nf_weblog/16b6a354fd68486e9638497b8e105437 -c /app/launchserver/nextflow.config
 
 
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lcms/fbmn/gnps2/nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv DELETED
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lcms/fbmn/gnps2/nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv DELETED
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lcms/fbmn/gnps2/nf_output/GNPS-SELLECKCHEM-FDA-PART1.mgf.tsv DELETED
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lcms/fbmn/gnps2/nf_output/GNPS-SELLECKCHEM-FDA-PART2.mgf.tsv DELETED
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