Spaces:
Sleeping
Sleeping
Commit
·
6937578
1
Parent(s):
94aa6f9
sample data
Browse files- data/app/data.mgf +395 -0
- data/app/identifier_to_candidates.json +1 -0
data/app/data.mgf
ADDED
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@@ -0,0 +1,395 @@
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| 1 |
+
BEGIN IONS
|
| 2 |
+
TITLE=MassSpecGymID0383256
|
| 3 |
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PRECURSOR_MZ=708.33
|
| 4 |
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ADDUCT=[M+H]+
|
| 5 |
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FORMULA=C38H49N3O8S
|
| 6 |
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499.169006 0.102
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| 7 |
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500.169006 0.022
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| 8 |
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500.190002 0.006
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| 9 |
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501.17099 0.005
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| 10 |
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706.278015 0.008
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| 11 |
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707.297974 0.009
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| 12 |
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708.301025 1.0
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| 13 |
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709.302979 0.44
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| 14 |
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710.304016 0.155
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| 15 |
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711.299011 0.034
|
| 16 |
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END IONS
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| 17 |
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|
| 18 |
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BEGIN IONS
|
| 19 |
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TITLE=MassSpecGymID0191002
|
| 20 |
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PRECURSOR_MZ=617.186
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| 21 |
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ADDUCT=[M+H]+
|
| 22 |
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FORMULA=C30H32O14
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| 23 |
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| 24 |
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| 28 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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273.07605 0.015763160000000002
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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| 122 |
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292.092194 0.0054665
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| 123 |
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309.096893 0.010831630000000002
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| 124 |
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310.098114 0.00223856
|
| 125 |
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331.097565 0.00035574
|
| 126 |
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437.121613 0.0030278899999999997
|
| 127 |
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438.130066 0.00063002
|
| 128 |
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455.133026 0.00068886
|
| 129 |
+
END IONS
|
| 130 |
+
|
| 131 |
+
BEGIN IONS
|
| 132 |
+
TITLE=MassSpecGymID0376830
|
| 133 |
+
PRECURSOR_MZ=703.26
|
| 134 |
+
ADDUCT=[M+H]+
|
| 135 |
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FORMULA=C37H42N4O6S2
|
| 136 |
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235.076004 0.207
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| 137 |
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250.082993 0.824
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| 138 |
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251.069 0.045
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251.091995 1.0
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252.076996 0.631
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| 141 |
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254.091003 0.312
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278.075989 0.279
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| 145 |
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279.091003 0.19
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| 146 |
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280.093994 0.732
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290.11499 0.67
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292.091003 0.849
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| 149 |
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306.10199 0.03
|
| 150 |
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318.112 0.557
|
| 151 |
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334.102997 0.116
|
| 152 |
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END IONS
|
| 153 |
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|
| 154 |
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BEGIN IONS
|
| 155 |
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TITLE=MassSpecGymID0249628
|
| 156 |
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PRECURSOR_MZ=692.442
|
| 157 |
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ADDUCT=[M+H]+
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| 158 |
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FORMULA=C44H57N3O4
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BEGIN IONS
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END IONS
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|
data/app/identifier_to_candidates.json
ADDED
|
@@ -0,0 +1 @@
|
|
|
|
|
|
|
| 1 |
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{"MassSpecGymID0383256": ["CC(C)C(C1=CC(=C(C=C1)OC)OC)NC(=O)C(CCSC)NC2=CC=C3C(=CC2=O)C(CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C", "CO[C@H]1/C=C/C=C\\C=C\\C[C@@H](OC(=O)[C@@H](C)NC(=O)C2=CCCCC2)[C@H](C)[C@H](O)/C(C)=C/CCc2c(O)c(cc3c2SCC(=O)N3)NC(=O)C1", "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cncc(-c3ccccc3)c2)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)CS(=O)(=O)C1CC1", "CCCCC1(CCCC)CN(c2ccc(NC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)NC(C(=O)O)c3ccccc3)cc2S(=O)(=O)C1", "COC1/C=C/C=C/C=C/CC(OC(=O)C(C)NC(=O)C2=CCCCC2)C(C)C(O)/C(C)=C\\CCc2cc3c(c(c2O)NC(=O)C1)SCC(=O)N3", "C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1OC(=O)NCCCN1C(=O)C=CC1=O", "CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2=CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\\CCc2cc3c(c(c2O)NC(=O)C1)SCC(=O)N3", "COC1/C=C/C=C/C=C/CC(OC(=O)C(C)NC(=O)C2=CCCCC2)C(C)C(O)/C(C)=C\\CCc2c(O)c(cc3c2SCC(=O)N3)NC(=O)C1", "COC1C=C/C=C/C=C/CC(OC(=O)C(C)NC(=O)C2=CCCCC2)C(C)C(O)/C(C)=C\\CCc2cc3c(c(c2O)NC(=O)C1)SCC(=O)N3", 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