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removed unrelated files
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- data/sample/candidates_mass.json +0 -0
- data/sample/consensus_binnedSpec.pkl +0 -0
- data/sample/data.tsv +0 -0
- data/sample/morganfp_r5_1024.pickle +0 -0
- data/sample/subformulae_default/MassSpecGymID0002604.json +0 -34
- data/sample/subformulae_default/MassSpecGymID0009406.json +0 -104
- data/sample/subformulae_default/MassSpecGymID0013165.json +0 -139
- data/sample/subformulae_default/MassSpecGymID0016054.json +0 -223
- data/sample/subformulae_default/MassSpecGymID0016201.json +0 -41
- data/sample/subformulae_default/MassSpecGymID0018053.json +0 -69
- data/sample/subformulae_default/MassSpecGymID0019111.json +0 -440
- data/sample/subformulae_default/MassSpecGymID0019396.json +0 -76
- data/sample/subformulae_default/MassSpecGymID0020481.json +0 -167
- data/sample/subformulae_default/MassSpecGymID0024222.json +0 -104
- data/sample/subformulae_default/MassSpecGymID0027556.json +0 -83
- data/sample/subformulae_default/MassSpecGymID0027722.json +0 -300
- data/sample/subformulae_default/MassSpecGymID0028002.json +0 -440
- data/sample/subformulae_default/MassSpecGymID0030233.json +0 -216
- data/sample/subformulae_default/MassSpecGymID0033144.json +0 -48
- data/sample/subformulae_default/MassSpecGymID0036552.json +0 -251
- data/sample/subformulae_default/MassSpecGymID0037107.json +0 -209
- data/sample/subformulae_default/MassSpecGymID0040586.json +0 -174
- data/sample/subformulae_default/MassSpecGymID0040957.json +0 -216
- data/sample/subformulae_default/MassSpecGymID0042141.json +0 -426
- data/sample/subformulae_default/MassSpecGymID0042468.json +0 -69
- data/sample/subformulae_default/MassSpecGymID0046894.json +0 -104
- data/sample/subformulae_default/MassSpecGymID0049885.json +0 -230
- data/sample/subformulae_default/MassSpecGymID0051983.json +0 -90
- data/sample/subformulae_default/MassSpecGymID0055564.json +0 -209
- data/sample/subformulae_default/MassSpecGymID0065142.json +0 -139
- data/sample/subformulae_default/MassSpecGymID0065435.json +0 -111
- data/sample/subformulae_default/MassSpecGymID0066230.json +0 -62
- data/sample/subformulae_default/MassSpecGymID0067910.json +0 -363
- data/sample/subformulae_default/MassSpecGymID0068390.json +0 -55
- data/sample/subformulae_default/MassSpecGymID0071807.json +0 -412
- data/sample/subformulae_default/MassSpecGymID0073741.json +0 -111
- data/sample/subformulae_default/MassSpecGymID0074571.json +0 -440
- data/sample/subformulae_default/MassSpecGymID0083799.json +0 -104
- data/sample/subformulae_default/MassSpecGymID0084277.json +0 -167
- data/sample/subformulae_default/MassSpecGymID0085569.json +0 -90
- data/sample/subformulae_default/MassSpecGymID0086605.json +0 -181
- data/sample/subformulae_default/MassSpecGymID0088633.json +0 -188
- data/sample/subformulae_default/MassSpecGymID0091757.json +0 -90
- data/sample/subformulae_default/MassSpecGymID0094830.json +0 -167
- data/sample/subformulae_default/MassSpecGymID0102883.json +0 -97
- data/sample/subformulae_default/MassSpecGymID0104871.json +0 -202
- data/sample/subformulae_default/MassSpecGymID0106437.json +0 -62
- data/sample/subformulae_default/MassSpecGymID0107715.json +0 -384
- data/sample/subformulae_default/MassSpecGymID0110578.json +0 -76
- data/sample/subformulae_default/MassSpecGymID0113355.json +0 -153
data/sample/candidates_mass.json
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data/sample/consensus_binnedSpec.pkl
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data/sample/data.tsv
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data/sample/morganfp_r5_1024.pickle
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data/sample/subformulae_default/MassSpecGymID0002604.json
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data/sample/subformulae_default/MassSpecGymID0009406.json
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data/sample/subformulae_default/MassSpecGymID0013165.json
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data/sample/subformulae_default/MassSpecGymID0016054.json
DELETED
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@@ -1,223 +0,0 @@
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| 188 |
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| 190 |
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| 191 |
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data/sample/subformulae_default/MassSpecGymID0016201.json
DELETED
|
@@ -1,41 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C21H18ClNO6",
|
| 3 |
-
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| 4 |
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| 9 |
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| 11 |
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| 16 |
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| 29 |
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|
| 30 |
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"formula": [
|
| 31 |
-
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|
| 32 |
-
"C9NO",
|
| 33 |
-
"C6H5ClO"
|
| 34 |
-
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|
| 35 |
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|
| 36 |
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|
| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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data/sample/subformulae_default/MassSpecGymID0018053.json
DELETED
|
@@ -1,69 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C9H10Cl2N2O2",
|
| 3 |
-
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|
| 4 |
-
"output_tbl": {
|
| 5 |
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| 6 |
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| 14 |
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| 15 |
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| 40 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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|
| 54 |
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|
| 55 |
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| 56 |
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| 57 |
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|
| 58 |
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| 59 |
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| 60 |
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data/sample/subformulae_default/MassSpecGymID0019111.json
DELETED
|
@@ -1,440 +0,0 @@
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| 1 |
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{
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data/sample/subformulae_default/MassSpecGymID0019396.json
DELETED
|
@@ -1,76 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C7H12ClN5",
|
| 3 |
-
"cand_ion": "[M+H]+",
|
| 4 |
-
"output_tbl": {
|
| 5 |
-
"mz": [
|
| 6 |
-
68.028,
|
| 7 |
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|
| 8 |
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|
| 9 |
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|
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|
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|
| 12 |
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|
| 13 |
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|
| 14 |
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],
|
| 15 |
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"ms2_inten": [
|
| 16 |
-
1.0,
|
| 17 |
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|
| 18 |
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| 19 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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],
|
| 25 |
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"mono_mass": [
|
| 26 |
-
68.02432348399999,
|
| 27 |
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104.00100119599999,
|
| 28 |
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43.041650579999995,
|
| 29 |
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71.06037464399999,
|
| 30 |
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96.05562361199999,
|
| 31 |
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|
| 32 |
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79.00575222799999,
|
| 33 |
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132.032301324
|
| 34 |
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],
|
| 35 |
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"abs_mass_diff": [
|
| 36 |
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0.0036765160000129526,
|
| 37 |
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0.0006011959999909777,
|
| 38 |
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0.002450579999994318,
|
| 39 |
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| 40 |
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|
| 41 |
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|
| 42 |
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0.0018477720000049658,
|
| 43 |
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1.3240000100722682e-06
|
| 44 |
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],
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| 45 |
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"mass_diff": [
|
| 46 |
-
18.382580000064763,
|
| 47 |
-
3.0059799999548886,
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| 48 |
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12.25289999997159,
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| 49 |
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| 50 |
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| 52 |
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|
| 53 |
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0.006620000050361341
|
| 54 |
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],
|
| 55 |
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"formula": [
|
| 56 |
-
"C2HN3",
|
| 57 |
-
"C2H2ClN3",
|
| 58 |
-
"C2H4N",
|
| 59 |
-
"C3H6N2",
|
| 60 |
-
"C4H5N3",
|
| 61 |
-
"C5H7",
|
| 62 |
-
"CH3ClN2",
|
| 63 |
-
"C4H6ClN3"
|
| 64 |
-
],
|
| 65 |
-
"ions": [
|
| 66 |
-
"[M+H]+",
|
| 67 |
-
"[M+H]+",
|
| 68 |
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"[M+H]+",
|
| 69 |
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"[M+H]+",
|
| 70 |
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"[M+H]+",
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| 71 |
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"[M+H]+",
|
| 72 |
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"[M+H]+",
|
| 73 |
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"[M+H]+"
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| 74 |
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| 75 |
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data/sample/subformulae_default/MassSpecGymID0020481.json
DELETED
|
@@ -1,167 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C12H20N4O2",
|
| 3 |
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|
| 4 |
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| 5 |
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| 25 |
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|
| 27 |
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| 28 |
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"ms2_inten": [
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| 29 |
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| 31 |
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| 50 |
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| 72 |
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| 73 |
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| 94 |
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|
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|
| 96 |
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| 97 |
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|
| 98 |
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|
| 99 |
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|
| 100 |
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|
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|
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|
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|
| 105 |
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|
| 106 |
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|
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|
| 108 |
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|
| 109 |
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|
| 110 |
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|
| 111 |
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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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0.48057999997297435,
|
| 118 |
-
0.4860600000000659
|
| 119 |
-
],
|
| 120 |
-
"formula": [
|
| 121 |
-
"C3H6N2",
|
| 122 |
-
"C6H10N4O2",
|
| 123 |
-
"C4H8N2",
|
| 124 |
-
"C3H4N2O2",
|
| 125 |
-
"C4H7N3O",
|
| 126 |
-
"C3H2N2O",
|
| 127 |
-
"C4H6",
|
| 128 |
-
"C3H5NO",
|
| 129 |
-
"C6H10",
|
| 130 |
-
"C5H9N3O",
|
| 131 |
-
"C2H3NO",
|
| 132 |
-
"C3H7N",
|
| 133 |
-
"C2H3N2",
|
| 134 |
-
"C2H4N2",
|
| 135 |
-
"C2H2N2",
|
| 136 |
-
"C2N2O",
|
| 137 |
-
"C3H5N2",
|
| 138 |
-
"C3H4N2",
|
| 139 |
-
"C4H5N3",
|
| 140 |
-
"C4H6N2O2",
|
| 141 |
-
"C4H3N3O2"
|
| 142 |
-
],
|
| 143 |
-
"ions": [
|
| 144 |
-
"[M+H]+",
|
| 145 |
-
"[M+H]+",
|
| 146 |
-
"[M+H]+",
|
| 147 |
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|
| 148 |
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| 149 |
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| 150 |
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| 151 |
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| 152 |
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| 154 |
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| 166 |
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| 167 |
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data/sample/subformulae_default/MassSpecGymID0024222.json
DELETED
|
@@ -1,104 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C8H8Cl2N2O",
|
| 3 |
-
"cand_ion": "[M+H]+",
|
| 4 |
-
"output_tbl": {
|
| 5 |
-
"mz": [
|
| 6 |
-
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|
| 7 |
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| 8 |
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| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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],
|
| 19 |
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"ms2_inten": [
|
| 20 |
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|
| 21 |
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|
| 22 |
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| 32 |
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| 33 |
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| 34 |
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data/sample/subformulae_default/MassSpecGymID0027556.json
DELETED
|
@@ -1,83 +0,0 @@
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|
| 1 |
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{
|
| 2 |
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| 61 |
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| 66 |
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data/sample/subformulae_default/MassSpecGymID0027722.json
DELETED
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@@ -1,300 +0,0 @@
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| 1 |
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| 214 |
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| 215 |
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"formula": [
|
| 216 |
-
"C4H4N2",
|
| 217 |
-
"C3H3N",
|
| 218 |
-
"C5H4",
|
| 219 |
-
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|
| 220 |
-
"C7H3Cl",
|
| 221 |
-
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|
| 222 |
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| 223 |
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|
| 224 |
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| 225 |
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|
| 226 |
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|
| 227 |
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|
| 228 |
-
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|
| 229 |
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|
| 230 |
-
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| 231 |
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|
| 232 |
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|
| 233 |
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| 234 |
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|
| 235 |
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| 236 |
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| 237 |
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| 238 |
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|
| 239 |
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| 240 |
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|
| 241 |
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|
| 242 |
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| 243 |
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|
| 244 |
-
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| 245 |
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| 246 |
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|
| 247 |
-
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| 248 |
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|
| 249 |
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|
| 250 |
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|
| 251 |
-
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|
| 252 |
-
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|
| 253 |
-
"C8H5",
|
| 254 |
-
"C6H6O2",
|
| 255 |
-
"C7H4Cl"
|
| 256 |
-
],
|
| 257 |
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"ions": [
|
| 258 |
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| 259 |
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| 260 |
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| 298 |
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| 299 |
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| 300 |
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data/sample/subformulae_default/MassSpecGymID0028002.json
DELETED
|
@@ -1,440 +0,0 @@
|
|
| 1 |
-
{
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| 2 |
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| 3 |
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|
data/sample/subformulae_default/MassSpecGymID0030233.json
DELETED
|
@@ -1,216 +0,0 @@
|
|
| 1 |
-
{
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| 2 |
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| 3 |
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| 36 |
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| 124 |
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| 154 |
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| 155 |
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|
| 156 |
-
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|
| 157 |
-
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|
| 158 |
-
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|
| 159 |
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| 160 |
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|
| 161 |
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|
| 163 |
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|
| 164 |
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|
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| 166 |
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|
| 167 |
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|
| 168 |
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|
| 169 |
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|
| 170 |
-
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|
| 171 |
-
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|
| 172 |
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|
| 173 |
-
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|
| 174 |
-
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|
| 175 |
-
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|
| 176 |
-
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|
| 177 |
-
"C9H18OPS",
|
| 178 |
-
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|
| 179 |
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|
| 180 |
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|
| 181 |
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|
| 182 |
-
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|
| 183 |
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|
| 184 |
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|
| 185 |
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|
| 186 |
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| 187 |
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| 213 |
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|
| 214 |
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|
| 215 |
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|
| 216 |
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data/sample/subformulae_default/MassSpecGymID0033144.json
DELETED
|
@@ -1,48 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C17H22ClN3O",
|
| 3 |
-
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|
| 4 |
-
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|
| 5 |
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| 6 |
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| 10 |
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| 11 |
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|
| 12 |
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| 22 |
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|
| 24 |
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|
| 25 |
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| 36 |
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|
| 37 |
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|
| 38 |
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|
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|
| 40 |
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| 41 |
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data/sample/subformulae_default/MassSpecGymID0036552.json
DELETED
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@@ -1,251 +0,0 @@
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|
| 1 |
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|
| 179 |
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|
| 180 |
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|
| 181 |
-
"C17H20N4S",
|
| 182 |
-
"C14H13N3S",
|
| 183 |
-
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|
| 184 |
-
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|
| 185 |
-
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|
| 186 |
-
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|
| 187 |
-
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|
| 188 |
-
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|
| 189 |
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|
| 190 |
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|
| 191 |
-
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|
| 192 |
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|
| 193 |
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|
| 194 |
-
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|
| 195 |
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|
| 196 |
-
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|
| 197 |
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|
| 198 |
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|
| 199 |
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|
| 200 |
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|
| 201 |
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|
| 202 |
-
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|
| 203 |
-
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|
| 204 |
-
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|
| 205 |
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|
| 206 |
-
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|
| 207 |
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| 208 |
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|
| 209 |
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|
| 210 |
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|
| 211 |
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|
| 212 |
-
"C16H6N3",
|
| 213 |
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"C9H3N4S"
|
| 214 |
-
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|
| 215 |
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|
| 216 |
-
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| 217 |
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|
data/sample/subformulae_default/MassSpecGymID0037107.json
DELETED
|
@@ -1,209 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C21H22ClN3O2",
|
| 3 |
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| 4 |
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| 35 |
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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|
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|
| 148 |
-
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|
| 149 |
-
],
|
| 150 |
-
"formula": [
|
| 151 |
-
"C5H4",
|
| 152 |
-
"C7H6",
|
| 153 |
-
"C12H8",
|
| 154 |
-
"C12H7",
|
| 155 |
-
"C2H2ClN",
|
| 156 |
-
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|
| 157 |
-
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|
| 158 |
-
"C7H6O",
|
| 159 |
-
"C5H2",
|
| 160 |
-
"C6H4",
|
| 161 |
-
"C3H3N",
|
| 162 |
-
"C4H2",
|
| 163 |
-
"C4H3ClN2",
|
| 164 |
-
"C4H4N2",
|
| 165 |
-
"C6H4N2",
|
| 166 |
-
"C12H6",
|
| 167 |
-
"C11H8",
|
| 168 |
-
"C2HClN",
|
| 169 |
-
"C5H6N2",
|
| 170 |
-
"C6H6",
|
| 171 |
-
"C10H6",
|
| 172 |
-
"C4H5ClN2",
|
| 173 |
-
"C2H3Cl",
|
| 174 |
-
"C12H9",
|
| 175 |
-
"C4H4",
|
| 176 |
-
"C11H6",
|
| 177 |
-
"CClN"
|
| 178 |
-
],
|
| 179 |
-
"ions": [
|
| 180 |
-
"[M+H]+",
|
| 181 |
-
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|
| 182 |
-
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| 183 |
-
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| 184 |
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| 185 |
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| 186 |
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| 187 |
-
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| 188 |
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| 189 |
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| 190 |
-
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|
| 191 |
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| 192 |
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| 193 |
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| 195 |
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| 196 |
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| 197 |
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| 198 |
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| 199 |
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| 200 |
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| 201 |
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| 202 |
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| 203 |
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| 204 |
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| 205 |
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| 206 |
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|
| 207 |
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| 208 |
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| 209 |
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|
data/sample/subformulae_default/MassSpecGymID0040586.json
DELETED
|
@@ -1,174 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C15H13N3O3S",
|
| 3 |
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|
| 4 |
-
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| 28 |
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| 30 |
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data/sample/subformulae_default/MassSpecGymID0040957.json
DELETED
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| 176 |
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|
| 177 |
-
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|
| 178 |
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| 179 |
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| 180 |
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| 181 |
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"C6H5N",
|
| 182 |
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"C6H5NO",
|
| 183 |
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"C8H2N3O"
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| 184 |
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| 186 |
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data/sample/subformulae_default/MassSpecGymID0042141.json
DELETED
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@@ -1,426 +0,0 @@
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data/sample/subformulae_default/MassSpecGymID0042468.json
DELETED
|
@@ -1,69 +0,0 @@
|
|
| 1 |
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{
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| 2 |
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| 3 |
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| 4 |
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| 5 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 39 |
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| 40 |
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| 41 |
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| 48 |
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| 49 |
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| 50 |
-
"formula": [
|
| 51 |
-
"C4H9N",
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| 52 |
-
"CH5N3",
|
| 53 |
-
"C5H11N3",
|
| 54 |
-
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|
| 55 |
-
"C5H8N2",
|
| 56 |
-
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|
| 57 |
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|
| 58 |
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| 59 |
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|
| 60 |
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| 68 |
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| 69 |
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data/sample/subformulae_default/MassSpecGymID0046894.json
DELETED
|
@@ -1,104 +0,0 @@
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|
| 1 |
-
{
|
| 2 |
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|
| 3 |
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| 46 |
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| 48 |
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|
| 49 |
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|
| 50 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 81 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 90 |
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data/sample/subformulae_default/MassSpecGymID0049885.json
DELETED
|
@@ -1,230 +0,0 @@
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| 1 |
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| 2 |
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"C8H7NO",
|
| 194 |
-
"C5H3N3",
|
| 195 |
-
"C3H3NS"
|
| 196 |
-
],
|
| 197 |
-
"ions": [
|
| 198 |
-
"[M+H]+",
|
| 199 |
-
"[M+H]+",
|
| 200 |
-
"[M+H]+",
|
| 201 |
-
"[M+H]+",
|
| 202 |
-
"[M+H]+",
|
| 203 |
-
"[M+H]+",
|
| 204 |
-
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|
| 205 |
-
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|
| 206 |
-
"[M+H]+",
|
| 207 |
-
"[M+H]+",
|
| 208 |
-
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|
| 209 |
-
"[M+H]+",
|
| 210 |
-
"[M+H]+",
|
| 211 |
-
"[M+H]+",
|
| 212 |
-
"[M+H]+",
|
| 213 |
-
"[M+H]+",
|
| 214 |
-
"[M+H]+",
|
| 215 |
-
"[M+H]+",
|
| 216 |
-
"[M+H]+",
|
| 217 |
-
"[M+H]+",
|
| 218 |
-
"[M+H]+",
|
| 219 |
-
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|
| 220 |
-
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|
| 221 |
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|
| 222 |
-
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|
| 223 |
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|
| 224 |
-
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|
| 225 |
-
"[M+H]+",
|
| 226 |
-
"[M+H]+",
|
| 227 |
-
"[M+H]+"
|
| 228 |
-
]
|
| 229 |
-
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|
| 230 |
-
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|
|
data/sample/subformulae_default/MassSpecGymID0051983.json
DELETED
|
@@ -1,90 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C9H11NO2",
|
| 3 |
-
"cand_ion": "[M+H]+",
|
| 4 |
-
"output_tbl": {
|
| 5 |
-
"mz": [
|
| 6 |
-
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|
| 7 |
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|
| 8 |
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45.0336,
|
| 9 |
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|
| 10 |
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65.0386,
|
| 11 |
-
79.0547,
|
| 12 |
-
78.0461,
|
| 13 |
-
39.0228,
|
| 14 |
-
106.0637,
|
| 15 |
-
66.0455
|
| 16 |
-
],
|
| 17 |
-
"ms2_inten": [
|
| 18 |
-
1.0,
|
| 19 |
-
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|
| 20 |
-
0.5237117527800956,
|
| 21 |
-
0.43149275776077634,
|
| 22 |
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0.37032013177789835,
|
| 23 |
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0.2608984476764858,
|
| 24 |
-
0.24095227743269,
|
| 25 |
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0.24095227743269,
|
| 26 |
-
0.19758289399641862,
|
| 27 |
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0.19758289399641862
|
| 28 |
-
],
|
| 29 |
-
"mono_mass": [
|
| 30 |
-
77.03857658,
|
| 31 |
-
51.022926516,
|
| 32 |
-
45.0334912,
|
| 33 |
-
50.015101484,
|
| 34 |
-
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|
| 35 |
-
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|
| 36 |
-
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|
| 37 |
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|
| 38 |
-
106.065125676,
|
| 39 |
-
66.046401612
|
| 40 |
-
],
|
| 41 |
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"abs_mass_diff": [
|
| 42 |
-
2.3420000005103248e-05,
|
| 43 |
-
0.00017348400000116726,
|
| 44 |
-
0.0001087999999995759,
|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
-
0.0003016120000012279,
|
| 49 |
-
0.00012651600000168628,
|
| 50 |
-
0.0014256759999966562,
|
| 51 |
-
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|
| 52 |
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],
|
| 53 |
-
"mass_diff": [
|
| 54 |
-
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|
| 55 |
-
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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|
| 61 |
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|
| 62 |
-
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|
| 63 |
-
4.508059999963621
|
| 64 |
-
],
|
| 65 |
-
"formula": [
|
| 66 |
-
"C6H4",
|
| 67 |
-
"C4H2",
|
| 68 |
-
"C2H4O",
|
| 69 |
-
"C4H",
|
| 70 |
-
"C5H4",
|
| 71 |
-
"C6H6",
|
| 72 |
-
"C6H5",
|
| 73 |
-
"C3H2",
|
| 74 |
-
"C7H7N",
|
| 75 |
-
"C5H5"
|
| 76 |
-
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|
| 77 |
-
"ions": [
|
| 78 |
-
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|
| 79 |
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|
| 80 |
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|
| 81 |
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|
| 82 |
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|
| 83 |
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|
| 84 |
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|
| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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|
| 89 |
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|
| 90 |
-
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|
data/sample/subformulae_default/MassSpecGymID0055564.json
DELETED
|
@@ -1,209 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
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|
| 3 |
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|
| 4 |
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| 28 |
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| 30 |
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| 32 |
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|
| 33 |
-
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| 34 |
-
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| 35 |
-
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-
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| 132 |
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|
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| 141 |
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|
| 142 |
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0.11646000004361667,
|
| 143 |
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1.3938873952206021,
|
| 144 |
-
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|
| 145 |
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|
| 146 |
-
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|
| 147 |
-
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|
| 148 |
-
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|
| 149 |
-
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|
| 150 |
-
"formula": [
|
| 151 |
-
"C4H8",
|
| 152 |
-
"C12H9N3O",
|
| 153 |
-
"C20H25N3O",
|
| 154 |
-
"C15H14N3O",
|
| 155 |
-
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|
| 156 |
-
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|
| 157 |
-
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|
| 158 |
-
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|
| 159 |
-
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|
| 160 |
-
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|
| 161 |
-
"C12H9NO",
|
| 162 |
-
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|
| 163 |
-
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|
| 164 |
-
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|
| 165 |
-
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|
| 166 |
-
"C9H9O",
|
| 167 |
-
"C10H8",
|
| 168 |
-
"C12H25N",
|
| 169 |
-
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|
| 170 |
-
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|
| 171 |
-
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|
| 172 |
-
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|
| 173 |
-
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|
| 174 |
-
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|
| 175 |
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|
| 176 |
-
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|
| 177 |
-
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|
| 178 |
-
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| 179 |
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| 180 |
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|
| 181 |
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| 182 |
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| 183 |
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| 199 |
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| 204 |
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| 205 |
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|
| 206 |
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|
| 207 |
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|
| 208 |
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| 209 |
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data/sample/subformulae_default/MassSpecGymID0065142.json
DELETED
|
@@ -1,139 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
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| 3 |
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| 4 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 27 |
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| 42 |
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| 61 |
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| 99 |
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| 100 |
-
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|
| 101 |
-
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|
| 102 |
-
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|
| 103 |
-
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|
| 104 |
-
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|
| 105 |
-
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|
| 106 |
-
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|
| 107 |
-
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|
| 108 |
-
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|
| 109 |
-
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|
| 110 |
-
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|
| 111 |
-
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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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| 118 |
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| 119 |
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| 120 |
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| 138 |
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|
| 139 |
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|
data/sample/subformulae_default/MassSpecGymID0065435.json
DELETED
|
@@ -1,111 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
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|
| 3 |
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| 4 |
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data/sample/subformulae_default/MassSpecGymID0066230.json
DELETED
|
@@ -1,62 +0,0 @@
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| 1 |
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data/sample/subformulae_default/MassSpecGymID0067910.json
DELETED
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@@ -1,363 +0,0 @@
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data/sample/subformulae_default/MassSpecGymID0068390.json
DELETED
|
@@ -1,55 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
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|
| 3 |
-
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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data/sample/subformulae_default/MassSpecGymID0071807.json
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"[M+H]+",
|
| 362 |
-
"[M+H]+",
|
| 363 |
-
"[M+H]+",
|
| 364 |
-
"[M+H]+",
|
| 365 |
-
"[M+H]+",
|
| 366 |
-
"[M+H]+",
|
| 367 |
-
"[M+H]+",
|
| 368 |
-
"[M+H]+",
|
| 369 |
-
"[M+H]+",
|
| 370 |
-
"[M+H]+",
|
| 371 |
-
"[M+H]+",
|
| 372 |
-
"[M+H]+",
|
| 373 |
-
"[M+H]+",
|
| 374 |
-
"[M+H]+",
|
| 375 |
-
"[M+H]+",
|
| 376 |
-
"[M+H]+",
|
| 377 |
-
"[M+H]+",
|
| 378 |
-
"[M+H]+",
|
| 379 |
-
"[M+H]+",
|
| 380 |
-
"[M+H]+",
|
| 381 |
-
"[M+H]+",
|
| 382 |
-
"[M+H]+",
|
| 383 |
-
"[M+H]+",
|
| 384 |
-
"[M+H]+",
|
| 385 |
-
"[M+H]+",
|
| 386 |
-
"[M+H]+",
|
| 387 |
-
"[M+H]+",
|
| 388 |
-
"[M+H]+",
|
| 389 |
-
"[M+H]+",
|
| 390 |
-
"[M+H]+",
|
| 391 |
-
"[M+H]+",
|
| 392 |
-
"[M+H]+",
|
| 393 |
-
"[M+H]+",
|
| 394 |
-
"[M+H]+",
|
| 395 |
-
"[M+H]+",
|
| 396 |
-
"[M+H]+",
|
| 397 |
-
"[M+H]+",
|
| 398 |
-
"[M+H]+",
|
| 399 |
-
"[M+H]+",
|
| 400 |
-
"[M+H]+",
|
| 401 |
-
"[M+H]+",
|
| 402 |
-
"[M+H]+",
|
| 403 |
-
"[M+H]+",
|
| 404 |
-
"[M+H]+",
|
| 405 |
-
"[M+H]+",
|
| 406 |
-
"[M+H]+",
|
| 407 |
-
"[M+H]+",
|
| 408 |
-
"[M+H]+",
|
| 409 |
-
"[M+H]+"
|
| 410 |
-
]
|
| 411 |
-
}
|
| 412 |
-
}
|
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|
|
data/sample/subformulae_default/MassSpecGymID0073741.json
DELETED
|
@@ -1,111 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C12H17O4PS2",
|
| 3 |
-
"cand_ion": "[M+H]+",
|
| 4 |
-
"output_tbl": {
|
| 5 |
-
"mz": [
|
| 6 |
-
107.0491,
|
| 7 |
-
79.0542,
|
| 8 |
-
124.982,
|
| 9 |
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91.0542,
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| 10 |
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| 11 |
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142.9926,
|
| 12 |
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78.9942,
|
| 13 |
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135.0801,
|
| 14 |
-
151.021,
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| 15 |
-
157.0084,
|
| 16 |
-
62.0186,
|
| 17 |
-
110.9663,
|
| 18 |
-
95.0491
|
| 19 |
-
],
|
| 20 |
-
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|
| 21 |
-
1.0,
|
| 22 |
-
0.9104004613355597,
|
| 23 |
-
0.6902724099947788,
|
| 24 |
-
0.6741320345451624,
|
| 25 |
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0.6351401420159176,
|
| 26 |
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0.3272720580801239,
|
| 27 |
-
0.22594468349576186,
|
| 28 |
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|
| 29 |
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0.1643989051058431,
|
| 30 |
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0.14498620624045586,
|
| 31 |
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0.10493331215586402,
|
| 32 |
-
0.09491575211733824,
|
| 33 |
-
0.07749838707999025
|
| 34 |
-
],
|
| 35 |
-
"mono_mass": [
|
| 36 |
-
107.049141264,
|
| 37 |
-
79.054226644,
|
| 38 |
-
124.982063482,
|
| 39 |
-
91.054226644,
|
| 40 |
-
135.04405588400002,
|
| 41 |
-
142.992628166,
|
| 42 |
-
78.99434241799999,
|
| 43 |
-
135.080441392,
|
| 44 |
-
151.021212264,
|
| 45 |
-
157.00827823,
|
| 46 |
-
62.018472612,
|
| 47 |
-
110.966413418,
|
| 48 |
-
95.049141264
|
| 49 |
-
],
|
| 50 |
-
"abs_mass_diff": [
|
| 51 |
-
4.126400000359354e-05,
|
| 52 |
-
2.6644000001851964e-05,
|
| 53 |
-
6.348200000161341e-05,
|
| 54 |
-
2.6644000001851964e-05,
|
| 55 |
-
5.588400000533511e-05,
|
| 56 |
-
2.816599999277969e-05,
|
| 57 |
-
0.00014241799998160332,
|
| 58 |
-
0.00034139200002414327,
|
| 59 |
-
0.0002122640000266074,
|
| 60 |
-
0.00012176999999269356,
|
| 61 |
-
0.0001273880000027816,
|
| 62 |
-
0.00011341799999797786,
|
| 63 |
-
4.126400000359354e-05
|
| 64 |
-
],
|
| 65 |
-
"mass_diff": [
|
| 66 |
-
0.2063200000179677,
|
| 67 |
-
0.13322000000925982,
|
| 68 |
-
0.3174100000080671,
|
| 69 |
-
0.13322000000925982,
|
| 70 |
-
0.27942000002667555,
|
| 71 |
-
0.14082999996389844,
|
| 72 |
-
0.7120899999080166,
|
| 73 |
-
1.7069600001207164,
|
| 74 |
-
1.061320000133037,
|
| 75 |
-
0.6088499999634678,
|
| 76 |
-
0.636940000013908,
|
| 77 |
-
0.5670899999898893,
|
| 78 |
-
0.2063200000179677
|
| 79 |
-
],
|
| 80 |
-
"formula": [
|
| 81 |
-
"C7H6O",
|
| 82 |
-
"C6H6",
|
| 83 |
-
"C2H5O2PS",
|
| 84 |
-
"C7H6",
|
| 85 |
-
"C8H6O2",
|
| 86 |
-
"C2H7O3PS",
|
| 87 |
-
"CH3O2P",
|
| 88 |
-
"C9H10O",
|
| 89 |
-
"C8H6OS",
|
| 90 |
-
"C3H9O3PS",
|
| 91 |
-
"C2H5S",
|
| 92 |
-
"CH3O2PS",
|
| 93 |
-
"C6H6O"
|
| 94 |
-
],
|
| 95 |
-
"ions": [
|
| 96 |
-
"[M+H]+",
|
| 97 |
-
"[M+H]+",
|
| 98 |
-
"[M+H]+",
|
| 99 |
-
"[M+H]+",
|
| 100 |
-
"[M+H]+",
|
| 101 |
-
"[M+H]+",
|
| 102 |
-
"[M+H]+",
|
| 103 |
-
"[M+H]+",
|
| 104 |
-
"[M+H]+",
|
| 105 |
-
"[M+H]+",
|
| 106 |
-
"[M+H]+",
|
| 107 |
-
"[M+H]+",
|
| 108 |
-
"[M+H]+"
|
| 109 |
-
]
|
| 110 |
-
}
|
| 111 |
-
}
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|
|
data/sample/subformulae_default/MassSpecGymID0074571.json
DELETED
|
@@ -1,440 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C10H15O5PS2",
|
| 3 |
-
"cand_ion": "[M+H]+",
|
| 4 |
-
"output_tbl": {
|
| 5 |
-
"mz": [
|
| 6 |
-
127.0154,
|
| 7 |
-
142.9926,
|
| 8 |
-
124.9821,
|
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| 394 |
-
"[M+H]+",
|
| 395 |
-
"[M+H]+",
|
| 396 |
-
"[M+H]+",
|
| 397 |
-
"[M+H]+",
|
| 398 |
-
"[M+H]+",
|
| 399 |
-
"[M+H]+",
|
| 400 |
-
"[M+H]+",
|
| 401 |
-
"[M+H]+",
|
| 402 |
-
"[M+H]+",
|
| 403 |
-
"[M+H]+",
|
| 404 |
-
"[M+H]+",
|
| 405 |
-
"[M+H]+",
|
| 406 |
-
"[M+H]+",
|
| 407 |
-
"[M+H]+",
|
| 408 |
-
"[M+H]+",
|
| 409 |
-
"[M+H]+",
|
| 410 |
-
"[M+H]+",
|
| 411 |
-
"[M+H]+",
|
| 412 |
-
"[M+H]+",
|
| 413 |
-
"[M+H]+",
|
| 414 |
-
"[M+H]+",
|
| 415 |
-
"[M+H]+",
|
| 416 |
-
"[M+H]+",
|
| 417 |
-
"[M+H]+",
|
| 418 |
-
"[M+H]+",
|
| 419 |
-
"[M+H]+",
|
| 420 |
-
"[M+H]+",
|
| 421 |
-
"[M+H]+",
|
| 422 |
-
"[M+H]+",
|
| 423 |
-
"[M+H]+",
|
| 424 |
-
"[M+H]+",
|
| 425 |
-
"[M+H]+",
|
| 426 |
-
"[M+H]+",
|
| 427 |
-
"[M+H]+",
|
| 428 |
-
"[M+H]+",
|
| 429 |
-
"[M+H]+",
|
| 430 |
-
"[M+H]+",
|
| 431 |
-
"[M+H]+",
|
| 432 |
-
"[M+H]+",
|
| 433 |
-
"[M+H]+",
|
| 434 |
-
"[M+H]+",
|
| 435 |
-
"[M+H]+",
|
| 436 |
-
"[M+H]+",
|
| 437 |
-
"[M+H]+"
|
| 438 |
-
]
|
| 439 |
-
}
|
| 440 |
-
}
|
|
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|
|
data/sample/subformulae_default/MassSpecGymID0083799.json
DELETED
|
@@ -1,104 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C19H25NO2",
|
| 3 |
-
"cand_ion": "[M+H]+",
|
| 4 |
-
"output_tbl": {
|
| 5 |
-
"mz": [
|
| 6 |
-
91.0542,
|
| 7 |
-
65.0384,
|
| 8 |
-
77.0385,
|
| 9 |
-
79.0542,
|
| 10 |
-
107.0491,
|
| 11 |
-
103.054,
|
| 12 |
-
94.0412,
|
| 13 |
-
89.0384,
|
| 14 |
-
115.0542,
|
| 15 |
-
95.0492,
|
| 16 |
-
63.0227,
|
| 17 |
-
120.0448
|
| 18 |
-
],
|
| 19 |
-
"ms2_inten": [
|
| 20 |
-
1.0,
|
| 21 |
-
0.9237754056046308,
|
| 22 |
-
0.5054938179641765,
|
| 23 |
-
0.3919374950167437,
|
| 24 |
-
0.383606569286815,
|
| 25 |
-
0.27751756701153174,
|
| 26 |
-
0.22389059828407265,
|
| 27 |
-
0.2198340283031724,
|
| 28 |
-
0.20911719202399404,
|
| 29 |
-
0.20494877408757536,
|
| 30 |
-
0.1848972687737707,
|
| 31 |
-
0.1608135566424672
|
| 32 |
-
],
|
| 33 |
-
"mono_mass": [
|
| 34 |
-
91.054226644,
|
| 35 |
-
65.03857658,
|
| 36 |
-
77.03857658,
|
| 37 |
-
79.054226644,
|
| 38 |
-
107.049141264,
|
| 39 |
-
103.054226644,
|
| 40 |
-
94.041316232,
|
| 41 |
-
89.03857658,
|
| 42 |
-
115.054226644,
|
| 43 |
-
95.049141264,
|
| 44 |
-
63.022926516,
|
| 45 |
-
120.044390232
|
| 46 |
-
],
|
| 47 |
-
"abs_mass_diff": [
|
| 48 |
-
2.6644000001851964e-05,
|
| 49 |
-
0.00017658000000153606,
|
| 50 |
-
7.657999999821641e-05,
|
| 51 |
-
2.6644000001851964e-05,
|
| 52 |
-
4.126400000359354e-05,
|
| 53 |
-
0.00022664399999428042,
|
| 54 |
-
0.00011623199999633016,
|
| 55 |
-
0.00017658000000153606,
|
| 56 |
-
2.6644000001851964e-05,
|
| 57 |
-
5.873599999972612e-05,
|
| 58 |
-
0.0002265159999979005,
|
| 59 |
-
0.000409767999997257
|
| 60 |
-
],
|
| 61 |
-
"mass_diff": [
|
| 62 |
-
0.13322000000925982,
|
| 63 |
-
0.8829000000076803,
|
| 64 |
-
0.38289999999108204,
|
| 65 |
-
0.13322000000925982,
|
| 66 |
-
0.2063200000179677,
|
| 67 |
-
1.133219999971402,
|
| 68 |
-
0.5811599999816508,
|
| 69 |
-
0.8829000000076803,
|
| 70 |
-
0.13322000000925982,
|
| 71 |
-
0.2936799999986306,
|
| 72 |
-
1.1325799999895025,
|
| 73 |
-
2.048839999986285
|
| 74 |
-
],
|
| 75 |
-
"formula": [
|
| 76 |
-
"C7H6",
|
| 77 |
-
"C5H4",
|
| 78 |
-
"C6H4",
|
| 79 |
-
"C6H6",
|
| 80 |
-
"C7H6O",
|
| 81 |
-
"C8H6",
|
| 82 |
-
"C6H5O",
|
| 83 |
-
"C7H4",
|
| 84 |
-
"C9H6",
|
| 85 |
-
"C6H6O",
|
| 86 |
-
"C5H2",
|
| 87 |
-
"C7H5NO"
|
| 88 |
-
],
|
| 89 |
-
"ions": [
|
| 90 |
-
"[M+H]+",
|
| 91 |
-
"[M+H]+",
|
| 92 |
-
"[M+H]+",
|
| 93 |
-
"[M+H]+",
|
| 94 |
-
"[M+H]+",
|
| 95 |
-
"[M+H]+",
|
| 96 |
-
"[M+H]+",
|
| 97 |
-
"[M+H]+",
|
| 98 |
-
"[M+H]+",
|
| 99 |
-
"[M+H]+",
|
| 100 |
-
"[M+H]+",
|
| 101 |
-
"[M+H]+"
|
| 102 |
-
]
|
| 103 |
-
}
|
| 104 |
-
}
|
|
|
|
|
|
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|
|
|
data/sample/subformulae_default/MassSpecGymID0084277.json
DELETED
|
@@ -1,167 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C18H22N2",
|
| 3 |
-
"cand_ion": "[M+H]+",
|
| 4 |
-
"output_tbl": {
|
| 5 |
-
"mz": [
|
| 6 |
-
165.07,
|
| 7 |
-
152.0621,
|
| 8 |
-
115.0543,
|
| 9 |
-
128.0621,
|
| 10 |
-
164.0622,
|
| 11 |
-
139.0543,
|
| 12 |
-
151.0544,
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| 13 |
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| 119 |
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|
| 121 |
-
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| 122 |
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|
| 123 |
-
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
-
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|
| 129 |
-
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| 130 |
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| 131 |
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| 132 |
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| 133 |
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
-
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|
| 142 |
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| 143 |
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| 144 |
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| 145 |
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|
data/sample/subformulae_default/MassSpecGymID0085569.json
DELETED
|
@@ -1,90 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C13H19ClN2O5S2",
|
| 3 |
-
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|
| 4 |
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| 16 |
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| 18 |
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| 28 |
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| 29 |
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-
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| 40 |
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| 41 |
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| 65 |
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| 66 |
-
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| 67 |
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| 68 |
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|
| 69 |
-
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| 70 |
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| 71 |
-
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| 72 |
-
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| 73 |
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| 75 |
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| 76 |
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|
data/sample/subformulae_default/MassSpecGymID0086605.json
DELETED
|
@@ -1,181 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
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| 3 |
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| 4 |
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data/sample/subformulae_default/MassSpecGymID0088633.json
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| 172 |
-
"[M+H]+",
|
| 173 |
-
"[M+H]+",
|
| 174 |
-
"[M+H]+",
|
| 175 |
-
"[M+H]+",
|
| 176 |
-
"[M+H]+",
|
| 177 |
-
"[M+H]+",
|
| 178 |
-
"[M+H]+",
|
| 179 |
-
"[M+H]+",
|
| 180 |
-
"[M+H]+",
|
| 181 |
-
"[M+H]+",
|
| 182 |
-
"[M+H]+",
|
| 183 |
-
"[M+H]+",
|
| 184 |
-
"[M+H]+",
|
| 185 |
-
"[M+H]+"
|
| 186 |
-
]
|
| 187 |
-
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|
| 188 |
-
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|
data/sample/subformulae_default/MassSpecGymID0091757.json
DELETED
|
@@ -1,90 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C14H12N4O2S",
|
| 3 |
-
"cand_ion": "[M+H]+",
|
| 4 |
-
"output_tbl": {
|
| 5 |
-
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|
| 6 |
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301.0754,
|
| 7 |
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| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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92.0497,
|
| 12 |
-
208.0175,
|
| 13 |
-
94.0652,
|
| 14 |
-
226.0278,
|
| 15 |
-
152.0816
|
| 16 |
-
],
|
| 17 |
-
"ms2_inten": [
|
| 18 |
-
1.0,
|
| 19 |
-
0.668152677162937,
|
| 20 |
-
0.1709122581911549,
|
| 21 |
-
0.09593226777263217,
|
| 22 |
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0.07517313349861106,
|
| 23 |
-
0.0719513724677994,
|
| 24 |
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0.05128352561983234,
|
| 25 |
-
0.03950949253027682,
|
| 26 |
-
0.03766961640367472,
|
| 27 |
-
0.03653765181289022
|
| 28 |
-
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|
| 29 |
-
"mono_mass": [
|
| 30 |
-
301.07537307599995,
|
| 31 |
-
156.01137585200001,
|
| 32 |
-
146.071273676,
|
| 33 |
-
108.044390232,
|
| 34 |
-
235.097822772,
|
| 35 |
-
92.049475612,
|
| 36 |
-
208.017523852,
|
| 37 |
-
94.065125676,
|
| 38 |
-
226.027397484,
|
| 39 |
-
152.08183836
|
| 40 |
-
],
|
| 41 |
-
"abs_mass_diff": [
|
| 42 |
-
2.6924000053440977e-05,
|
| 43 |
-
2.4147999994283964e-05,
|
| 44 |
-
2.6324000003796755e-05,
|
| 45 |
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|
| 46 |
-
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|
| 47 |
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|
| 48 |
-
2.3851999998214524e-05,
|
| 49 |
-
7.43240000105061e-05,
|
| 50 |
-
0.0004025160000082906,
|
| 51 |
-
0.0002383599999973285
|
| 52 |
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],
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| 53 |
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"mass_diff": [
|
| 54 |
-
0.08942610407041218,
|
| 55 |
-
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| 56 |
-
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|
| 57 |
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| 58 |
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|
| 59 |
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| 60 |
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|
| 62 |
-
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|
| 63 |
-
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|
| 64 |
-
],
|
| 65 |
-
"formula": [
|
| 66 |
-
"C14H12N4O2S",
|
| 67 |
-
"C6H5NO2S",
|
| 68 |
-
"C8H7N3",
|
| 69 |
-
"C6H5NO",
|
| 70 |
-
"C14H10N4",
|
| 71 |
-
"C6H5N",
|
| 72 |
-
"C8H5N3O2S",
|
| 73 |
-
"C6H7N",
|
| 74 |
-
"C14HN4",
|
| 75 |
-
"C7H9N3O"
|
| 76 |
-
],
|
| 77 |
-
"ions": [
|
| 78 |
-
"[M+H]+",
|
| 79 |
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|
| 80 |
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| 81 |
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| 82 |
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|
| 83 |
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|
| 84 |
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| 85 |
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|
| 86 |
-
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|
| 87 |
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|
| 88 |
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|
| 89 |
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|
| 90 |
-
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|
data/sample/subformulae_default/MassSpecGymID0094830.json
DELETED
|
@@ -1,167 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C15H14O6",
|
| 3 |
-
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|
| 4 |
-
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|
| 5 |
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| 24 |
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| 25 |
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99.0428,
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| 26 |
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|
| 27 |
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| 28 |
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| 29 |
-
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| 49 |
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|
| 50 |
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| 51 |
-
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|
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|
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| 73 |
-
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| 74 |
-
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|
| 75 |
-
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|
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|
| 77 |
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|
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|
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|
| 86 |
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|
| 87 |
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|
| 88 |
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|
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|
| 90 |
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|
| 91 |
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|
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|
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|
| 95 |
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|
| 96 |
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| 97 |
-
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|
| 98 |
-
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|
| 99 |
-
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|
| 100 |
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|
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|
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|
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|
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|
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|
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|
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|
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|
| 110 |
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|
| 111 |
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|
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|
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|
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|
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|
| 116 |
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|
| 117 |
-
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|
| 118 |
-
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|
| 119 |
-
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|
| 120 |
-
"formula": [
|
| 121 |
-
"C7H6O3",
|
| 122 |
-
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|
| 123 |
-
"C15H14O6",
|
| 124 |
-
"C9H8O3",
|
| 125 |
-
"C7H7O3",
|
| 126 |
-
"C8H6O3",
|
| 127 |
-
"C9H10O2",
|
| 128 |
-
"C10H6O",
|
| 129 |
-
"C8H6O",
|
| 130 |
-
"C9H6O3",
|
| 131 |
-
"C3H8O6",
|
| 132 |
-
"C7H7O2",
|
| 133 |
-
"C14H6O2",
|
| 134 |
-
"C10H11O3",
|
| 135 |
-
"C6H4",
|
| 136 |
-
"C6H6O3",
|
| 137 |
-
"C5H6O3",
|
| 138 |
-
"C13H12O5",
|
| 139 |
-
"C9H6O2",
|
| 140 |
-
"C5H6O2",
|
| 141 |
-
"C15H12O5"
|
| 142 |
-
],
|
| 143 |
-
"ions": [
|
| 144 |
-
"[M+H]+",
|
| 145 |
-
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|
| 146 |
-
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|
| 147 |
-
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|
| 148 |
-
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|
| 149 |
-
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|
| 150 |
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| 151 |
-
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| 152 |
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| 153 |
-
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| 154 |
-
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|
| 155 |
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| 156 |
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|
| 157 |
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| 158 |
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|
| 159 |
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|
| 160 |
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| 162 |
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| 163 |
-
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|
| 164 |
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|
| 165 |
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| 166 |
-
}
|
| 167 |
-
}
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|
|
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|
data/sample/subformulae_default/MassSpecGymID0102883.json
DELETED
|
@@ -1,97 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"cand_form": "C20H19NO5",
|
| 3 |
-
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|
| 4 |
-
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|
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| 15 |
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| 16 |
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|
| 17 |
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| 18 |
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|
| 19 |
-
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| 22 |
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| 23 |
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|
| 24 |
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|
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|
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| 28 |
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|
| 29 |
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|
| 30 |
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|
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|
| 32 |
-
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|
| 33 |
-
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|
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|
| 35 |
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| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
-
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|
| 44 |
-
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|
| 45 |
-
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| 46 |
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|
| 47 |
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| 56 |
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| 69 |
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| 70 |
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|
| 71 |
-
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|
| 72 |
-
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|
| 73 |
-
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|
| 74 |
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|
| 75 |
-
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|
| 76 |
-
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|
| 77 |
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|
| 78 |
-
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| 79 |
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|
| 80 |
-
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|
| 81 |
-
"C15H9"
|
| 82 |
-
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|
| 83 |
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|
| 84 |
-
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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|
| 97 |
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|
data/sample/subformulae_default/MassSpecGymID0104871.json
DELETED
|
@@ -1,202 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
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|
| 3 |
-
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| 4 |
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| 144 |
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| 145 |
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| 146 |
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|
| 147 |
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| 148 |
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|
| 187 |
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"[M+H]+",
|
| 188 |
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"[M+H]+",
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| 189 |
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| 190 |
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| 191 |
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| 192 |
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| 193 |
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| 194 |
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| 195 |
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| 196 |
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| 197 |
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| 198 |
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| 199 |
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| 200 |
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| 201 |
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| 202 |
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data/sample/subformulae_default/MassSpecGymID0106437.json
DELETED
|
@@ -1,62 +0,0 @@
|
|
| 1 |
-
{
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| 2 |
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| 3 |
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| 14 |
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| 28 |
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| 47 |
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| 48 |
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| 49 |
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data/sample/subformulae_default/MassSpecGymID0107715.json
DELETED
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@@ -1,384 +0,0 @@
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| 328 |
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data/sample/subformulae_default/MassSpecGymID0110578.json
DELETED
|
@@ -1,76 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
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|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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| 26 |
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189.163777092,
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| 27 |
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| 28 |
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| 29 |
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109.101176836,
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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109.101176836
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 41 |
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| 43 |
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| 44 |
-
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| 45 |
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| 46 |
-
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| 47 |
-
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| 48 |
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| 53 |
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| 54 |
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| 55 |
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|
| 56 |
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| 57 |
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|
| 58 |
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| 59 |
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| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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| 66 |
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data/sample/subformulae_default/MassSpecGymID0113355.json
DELETED
|
@@ -1,153 +0,0 @@
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|
| 1 |
-
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|
| 2 |
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| 25 |
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| 27 |
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|
| 109 |
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| 110 |
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"formula": [
|
| 111 |
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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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|
| 118 |
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|
| 119 |
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|
| 120 |
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"C22H20O2",
|
| 121 |
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"C6H4O2",
|
| 122 |
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"C10H4O12",
|
| 123 |
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"C4H6O2",
|
| 124 |
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"C14H4O9",
|
| 125 |
-
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|
| 126 |
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|
| 127 |
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"C3H4O",
|
| 128 |
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"C4H6O",
|
| 129 |
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|
| 130 |
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|
| 131 |
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| 132 |
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|
| 133 |
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| 134 |
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| 152 |
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