Mercurial > repos > recetox > matchms

view test-data/filtering/normalise_intensities.msp @ 0:30e680e555d4 draft

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
author recetox
date Tue, 22 Mar 2022 16:07:32 +0000
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IONMODE: negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C001
RETENTION_TIME: 38.74
RETENTION_INDEX: None
NUM PEAKS: 57
138.9121    0.31238713555387226
148.9337    0.03093306182282099
175.0641    0.8212827951680125
186.1095    0.08204982258791635
196.8658    0.6559932163262051
198.8647    0.6651371915222478
200.8848    0.23744477531380626
206.9034    0.8013745219687375
216.9205    1.0
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254.8252    0.7282800074828951
256.8215    0.9622769161885076
258.8237    0.4763537140000675
266.8652    0.30071259242448867
268.8537    0.09477374975849262
306.9914    0.09719532503059093
312.7841    0.30826464301376666
316.7777    0.3291912033047409
322.8157    0.1937471210787636
324.9549    0.2643519782137348
334.849     0.12814188059875428
342.8093    0.10076000453880525
349.9455    0.06288990023828728
350.9875    0.18863026217733847
351.941     0.06028888882073866
366.8281    0.09978532677864431
370.7418    0.29948334289140294
372.7383    0.5941806076478868
382.8218    0.3930228749651156
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442.7401    0.25367480687076976
450.7016    0.268730177228078
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462.7862    0.06512774590050817
484.7242    0.13107299809554185
486.7743    0.14984380989766222
488.6825    0.376229111528872
492.744     0.23498572423077985
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502.7832    0.10941688619559184
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546.6093    0.2201034418250904
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612.6927    0.061506545999871196
676.6436    0.06080508591528995
800.4451    0.08562814917948829

IONMODE: negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C002
RETENTION_TIME: 520.25
RETENTION_INDEX: 1234.5
NUM PEAKS: 35
131.1733    0.0018370867419900284
267.2688    0.005686981655625982
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813.5403    0.023348169508005768
814.5336    0.005465242427736922
955.1171    0.0021642368399005527
1047.7378   0.1401206216753359
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1049.7432   0.027900654796038715
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1074.1979   0.0031698615710057058
1075.1968   0.03107427758042852
1076.2004   0.009706253222314986
1101.6535   0.0018856526994021623
1206.3127   0.003483399747305716
1216.8041   0.004136052723591693
1217.807    0.0033217691254826334

IONMODE: negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C003
RETENTION_TIME: 483.67
NUM PEAKS: 26
265.2529    0.0027793206039538215
266.2564    0.00034733340430054716
279.6362    0.0072989959038771346
280.6546    0.002163778266032735
288.6414    0.049436024927126176
378.2093    0.0037436610481220017
379.1966    0.0007096996877780199
522.3565    1.0
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576.2749    0.0018060599048590942
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1043.7028   0.035297475152995465
1044.7068   0.020362011126266247
1045.706    0.0068462763386867055
1046.7131   0.0015906756058816994
1058.1594   0.00506614361447774
1059.1626   0.0016160049240511426
1071.1639   0.0037806052815603864
1072.1671   0.0012462539997079428

IONMODE: negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C004
RETENTION_TIME: 473.48
NUM PEAKS: 24
124.1405    0.0005181964913289414
170.2437    9.837442556482469e-05
275.6336    0.002226328996889195
296.147     0.015137694616192635
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483.3283    0.00288178272643532
496.34      1.0
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499.3493    0.005420441717160338
770.964     0.003915707588825487
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783.9721    0.0007822882222085712
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992.6749    0.06067284320350776
993.6787    0.01901492598860482
994.6801    0.004257539105397458
1017.6897   0.013371955835345416
1018.6656   0.00958844553208827
1019.6555   0.004583362385803359
1020.6591   0.0009913747329363162

IONMODE: negative
SPECTRUMTYPE: Centroid
COMPOUND_NAME: C005
RETENTION_TIME: 41.72
NUM PEAKS: 20
218.1386    0.15798873862212878
337.0623    1.0
338.0654    0.09890394032518758
353.0361    0.4179579198062785
359.0443    0.5462303157441691
360.0459    0.0566706776455141
375.018     0.3288449119592981
376.0216    0.03090241565776916
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418.9966    0.049466444781898614
432.9764    0.11028677643551825
438.9851    0.12751548668671656
440.9796    0.037939268467062706
454.9592    0.11074974998154162
456.9603    0.042570661713847026
470.9263    0.04096521385282981
512.8989    0.04592824335196862
572.871     0.03930742730214083