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SaeedLab
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dom-formula-assignment-data

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Tags:
chemistry
mass-spectrometry
DOM
formula-assignment
knn
dissolved-organic-matter
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xet
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  1. synthetic_data/formula_combinations_100-110.csv +780 -0
  2. synthetic_data/formula_combinations_110-120.csv +1089 -0
  3. synthetic_data/formula_combinations_120-130.csv +1497 -0
  4. synthetic_data/formula_combinations_130-140.csv +2006 -0
  5. synthetic_data/formula_combinations_140-150.csv +2602 -0
  6. synthetic_data/formula_combinations_150-160.csv +3344 -0
  7. synthetic_data/formula_combinations_160-170.csv +4200 -0
  8. synthetic_data/formula_combinations_170-180.csv +0 -0
  9. synthetic_data/formula_combinations_180-190.csv +0 -0
  10. synthetic_data/formula_combinations_190-200.csv +0 -0
  11. synthetic_data/formula_combinations_200-210.csv +0 -0
  12. synthetic_data/formula_combinations_210-220.csv +0 -0
  13. synthetic_data/formula_combinations_220-230.csv +0 -0
  14. synthetic_data/formula_combinations_230-240.csv +0 -0
  15. synthetic_data/formula_combinations_240-250.csv +0 -0
  16. synthetic_data/formula_combinations_250-260.csv +0 -0
  17. synthetic_data/formula_combinations_260-270.csv +0 -0
  18. synthetic_data/formula_combinations_270-280.csv +0 -0
  19. synthetic_data/formula_combinations_280-290.csv +0 -0
  20. synthetic_data/formula_combinations_290-300.csv +0 -0
  21. synthetic_data/formula_combinations_300-310.csv +0 -0
  22. synthetic_data/formula_combinations_310-320.csv +0 -0
  23. synthetic_data/formula_combinations_320-330.csv +0 -0
  24. synthetic_data/formula_combinations_330-340.csv +0 -0
  25. synthetic_data/formula_combinations_340-350.csv +0 -0
  26. synthetic_data/formula_combinations_350-360.csv +0 -0
  27. synthetic_data/formula_combinations_360-370.csv +0 -0
  28. synthetic_data/formula_combinations_370-380.csv +0 -0
  29. synthetic_data/formula_combinations_380-390.csv +0 -0
  30. synthetic_data/formula_combinations_390-400.csv +0 -0
  31. synthetic_data/formula_combinations_400-410.csv +0 -0
  32. synthetic_data/formula_combinations_410-420.csv +0 -0
  33. synthetic_data/formula_combinations_420-430.csv +0 -0
  34. synthetic_data/formula_combinations_430-440.csv +0 -0
  35. synthetic_data/formula_combinations_440-450.csv +0 -0
  36. synthetic_data/formula_combinations_450-460.csv +0 -0
  37. synthetic_data/formula_combinations_460-470.csv +0 -0
  38. synthetic_data/formula_combinations_470-480.csv +0 -0
  39. synthetic_data/formula_combinations_480-490.csv +0 -0
  40. synthetic_data/formula_combinations_490-500.csv +0 -0
  41. synthetic_data/formula_combinations_500-510.csv +0 -0
  42. synthetic_data/formula_combinations_510-520.csv +0 -0
  43. synthetic_data/formula_combinations_520-530.csv +0 -0
  44. synthetic_data/formula_combinations_530-540.csv +0 -0
  45. synthetic_data/formula_combinations_540-550.csv +0 -0
  46. synthetic_data/formula_combinations_550-560.csv +0 -0
  47. synthetic_data/formula_combinations_560-570.csv +0 -0
  48. synthetic_data/formula_combinations_570-580.csv +0 -0
  49. synthetic_data/formula_combinations_580-590.csv +0 -0
  50. synthetic_data/formula_combinations_590-600.csv +0 -0
synthetic_data/formula_combinations_100-110.csv ADDED
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1
+ Formula,Mass_Daltons
2
+ CH9OS2,100.0023
3
+ CHO2N4,100.0027
4
+ C3H3O3N,100.0041
5
+ C2H3O2N3,100.0153
6
+ C4H5O3,100.0166
7
+ CH9O3S,100.0200
8
+ CH3ON5,100.0265
9
+ C3H5O2N2,100.0279
10
+ CH9O5,100.0378
11
+ C2H5ON4,100.0391
12
+ C4H7O2N,100.0405
13
+ CH11O2SN,100.0438
14
+ C3H7ON3,100.0517
15
+ C5H9O2,100.0530
16
+ C2H13O2S,100.0564
17
+ CH11O4N,100.0616
18
+ C4H9ON2,100.0643
19
+ CH13OSN2,100.0676
20
+ C2H13O4,100.0742
21
+ C5H11ON,100.0768
22
+ C2H15OSN,100.0802
23
+ CH13O3N2,100.0854
24
+ C6H13O,100.0894
25
+ C3H17OS,100.0928
26
+ C2H15O3N,100.0980
27
+ CH15O2N3,100.1092
28
+ C3H17O3,100.1105
29
+ C2H17O2N2,100.1218
30
+ CH17ON4,100.1330
31
+ C3H19O2N,100.1344
32
+ C2H19ON3,100.1456
33
+ C4H21O2,100.1469
34
+ CH25O2S,100.1503
35
+ C3H21ON2,100.1582
36
+ CH25O4,100.1681
37
+ C4H23ON,100.1707
38
+ CH27OSN,100.1741
39
+ C5H25O,100.1833
40
+ C2H29OS,100.1867
41
+ CH27O3N,100.1919
42
+ C2H29O3,100.2044
43
+ CH29O2N2,100.2157
44
+ C2H31O2N,100.2283
45
+ CH31ON3,100.2395
46
+ C3H33O2,100.2408
47
+ C2H33ON2,100.2521
48
+ C3H35ON,100.2646
49
+ C4H37O,100.2772
50
+ CH41OS,100.2806
51
+ CH41O3,100.2983
52
+ CH43O2N,100.3222
53
+ C2H45O2,100.3347
54
+ CH45ON2,100.3460
55
+ C2H47ON,100.3585
56
+ C3H49O,100.3711
57
+ CH57O2,100.4286
58
+ CH59ON,100.4524
59
+ C2H61O,100.4650
60
+ CH73O,100.5589
61
+ C3H2O2S,100.9703
62
+ C2H2OSN2,100.9816
63
+ C3H2O4,100.9881
64
+ C3H4OSN,100.9941
65
+ C2H2O3N2,100.9993
66
+ C7H2O,101.0033
67
+ C4H6OS,101.0067
68
+ CH10OS2,101.0101
69
+ CH2O2N4,101.0106
70
+ C3H4O3N,101.0119
71
+ C2H4O2N3,101.0231
72
+ C4H6O3,101.0245
73
+ CH10O3S,101.0278
74
+ CH4ON5,101.0344
75
+ C3H6O2N2,101.0357
76
+ CH10O5,101.0456
77
+ C2H6ON4,101.0469
78
+ C4H8O2N,101.0483
79
+ CH12O2SN,101.0516
80
+ C3H8ON3,101.0595
81
+ C5H10O2,101.0609
82
+ C2H14O2S,101.0642
83
+ CH12O4N,101.0694
84
+ C4H10ON2,101.0721
85
+ CH14OSN2,101.0755
86
+ C2H14O4,101.0820
87
+ C5H12ON,101.0847
88
+ C2H16OSN,101.0880
89
+ CH14O3N2,101.0932
90
+ C6H14O,101.0972
91
+ C3H18OS,101.1006
92
+ C2H16O3N,101.1058
93
+ CH16O2N3,101.1170
94
+ C3H18O3,101.1184
95
+ C2H18O2N2,101.1296
96
+ CH18ON4,101.1408
97
+ C3H20O2N,101.1422
98
+ C2H20ON3,101.1534
99
+ C4H22O2,101.1548
100
+ CH26O2S,101.1581
101
+ C3H22ON2,101.1660
102
+ CH26O4,101.1759
103
+ C4H24ON,101.1786
104
+ CH28OSN,101.1819
105
+ C5H26O,101.1911
106
+ C2H30OS,101.1945
107
+ CH28O3N,101.1997
108
+ C2H30O3,101.2123
109
+ CH30O2N2,101.2235
110
+ C2H32O2N,101.2361
111
+ CH32ON3,101.2473
112
+ C3H34O2,101.2487
113
+ C2H34ON2,101.2599
114
+ C3H36ON,101.2725
115
+ C4H38O,101.2850
116
+ CH42OS,101.2884
117
+ CH42O3,101.3062
118
+ CH44O2N,101.3300
119
+ C2H46O2,101.3426
120
+ CH46ON2,101.3538
121
+ C2H48ON,101.3664
122
+ C3H50O,101.3789
123
+ CH58O2,101.4365
124
+ CH60ON,101.4603
125
+ C2H62O,101.4728
126
+ CH74O,101.5667
127
+ C2HO2SN,101.9656
128
+ CHOSN3,101.9768
129
+ C3H3O2S,101.9782
130
+ C2HO4N,101.9833
131
+ C2H3OSN2,101.9894
132
+ CHO3N3,101.9946
133
+ C3H3O4,101.9959
134
+ C6HON,101.9986
135
+ C3H5OSN,102.0020
136
+ C2H3O3N2,102.0071
137
+ C7H3O,102.0112
138
+ C4H7OS,102.0145
139
+ CH11OS2,102.0179
140
+ CH3O2N4,102.0184
141
+ C3H5O3N,102.0197
142
+ C2H5O2N3,102.0310
143
+ C4H7O3,102.0323
144
+ CH11O3S,102.0357
145
+ CH5ON5,102.0422
146
+ C3H7O2N2,102.0435
147
+ CH11O5,102.0534
148
+ C2H7ON4,102.0548
149
+ C4H9O2N,102.0561
150
+ CH13O2SN,102.0595
151
+ C3H9ON3,102.0673
152
+ C5H11O2,102.0687
153
+ C2H15O2S,102.0721
154
+ CH13O4N,102.0772
155
+ C4H11ON2,102.0799
156
+ CH15OSN2,102.0833
157
+ C2H15O4,102.0898
158
+ C5H13ON,102.0925
159
+ C2H17OSN,102.0959
160
+ CH15O3N2,102.1010
161
+ C6H15O,102.1051
162
+ C3H19OS,102.1084
163
+ C2H17O3N,102.1136
164
+ CH17O2N3,102.1249
165
+ C3H19O3,102.1262
166
+ C2H19O2N2,102.1374
167
+ CH19ON4,102.1487
168
+ C3H21O2N,102.1500
169
+ C2H21ON3,102.1612
170
+ C4H23O2,102.1626
171
+ CH27O2S,102.1660
172
+ C3H23ON2,102.1738
173
+ CH27O4,102.1837
174
+ C4H25ON,102.1864
175
+ CH29OSN,102.1898
176
+ C5H27O,102.1990
177
+ C2H31OS,102.2023
178
+ CH29O3N,102.2075
179
+ C2H31O3,102.2201
180
+ CH31O2N2,102.2313
181
+ C2H33O2N,102.2439
182
+ CH33ON3,102.2551
183
+ C3H35O2,102.2565
184
+ C2H35ON2,102.2677
185
+ C3H37ON,102.2803
186
+ C4H39O,102.2929
187
+ CH43OS,102.2962
188
+ CH43O3,102.3140
189
+ CH45O2N,102.3378
190
+ C2H47O2,102.3504
191
+ CH47ON2,102.3616
192
+ C2H49ON,102.3742
193
+ C3H51O,102.3868
194
+ CH59O2,102.4443
195
+ CH61ON,102.4681
196
+ C2H63O,102.4807
197
+ CH75O,102.5746
198
+ C2H2O2SN,102.9734
199
+ CH2OSN3,102.9846
200
+ C3H4O2S,102.9860
201
+ C2H2O4N,102.9912
202
+ C2H4OSN2,102.9972
203
+ CH2O3N3,103.0024
204
+ C3H4O4,103.0037
205
+ C6H2ON,103.0064
206
+ C3H6OSN,103.0098
207
+ C2H4O3N2,103.0150
208
+ C7H4O,103.0190
209
+ C4H8OS,103.0224
210
+ CH12OS2,103.0257
211
+ CH4O2N4,103.0262
212
+ C3H6O3N,103.0275
213
+ C2H6O2N3,103.0388
214
+ C4H8O3,103.0401
215
+ CH12O3S,103.0435
216
+ CH6ON5,103.0500
217
+ C3H8O2N2,103.0514
218
+ CH12O5,103.0612
219
+ C2H8ON4,103.0626
220
+ C4H10O2N,103.0639
221
+ CH14O2SN,103.0673
222
+ C3H10ON3,103.0752
223
+ C5H12O2,103.0765
224
+ C2H16O2S,103.0799
225
+ CH14O4N,103.0851
226
+ C4H12ON2,103.0877
227
+ CH16OSN2,103.0911
228
+ C2H16O4,103.0976
229
+ C5H14ON,103.1003
230
+ C2H18OSN,103.1037
231
+ CH16O3N2,103.1089
232
+ C6H16O,103.1129
233
+ C3H20OS,103.1163
234
+ C2H18O3N,103.1214
235
+ CH18O2N3,103.1327
236
+ C3H20O3,103.1340
237
+ C2H20O2N2,103.1453
238
+ CH20ON4,103.1565
239
+ C3H22O2N,103.1578
240
+ C2H22ON3,103.1691
241
+ C4H24O2,103.1704
242
+ CH28O2S,103.1738
243
+ C3H24ON2,103.1816
244
+ CH28O4,103.1915
245
+ C4H26ON,103.1942
246
+ CH30OSN,103.1976
247
+ C5H28O,103.2068
248
+ C2H32OS,103.2102
249
+ CH30O3N,103.2153
250
+ C2H32O3,103.2279
251
+ CH32O2N2,103.2392
252
+ C2H34O2N,103.2517
253
+ CH34ON3,103.2630
254
+ C3H36O2,103.2643
255
+ C2H36ON2,103.2755
256
+ C3H38ON,103.2881
257
+ C4H40O,103.3007
258
+ CH44OS,103.3041
259
+ CH44O3,103.3218
260
+ CH46O2N,103.3456
261
+ C2H48O2,103.3582
262
+ CH48ON2,103.3694
263
+ C2H50ON,103.3820
264
+ C3H52O,103.3946
265
+ CH60O2,103.4521
266
+ CH62ON,103.4759
267
+ C2H64O,103.4885
268
+ CH76O,103.5824
269
+ C2HOS2,103.9397
270
+ C2HO3S,103.9574
271
+ CHO2SN2,103.9686
272
+ C2HO5,103.9752
273
+ C2H3O2SN,103.9812
274
+ CHO4N2,103.9864
275
+ C6HO2,103.9904
276
+ CH3OSN3,103.9925
277
+ C3H5O2S,103.9938
278
+ C2H3O4N,103.9990
279
+ C5HON2,104.0017
280
+ C2H5OSN2,104.0050
281
+ CH3O3N3,104.0102
282
+ C3H5O4,104.0116
283
+ C6H3ON,104.0142
284
+ C3H7OSN,104.0176
285
+ C2H5O3N2,104.0228
286
+ C7H5O,104.0268
287
+ C4H9OS,104.0302
288
+ CH13OS2,104.0336
289
+ CH5O2N4,104.0340
290
+ C3H7O3N,104.0354
291
+ C2H7O2N3,104.0466
292
+ C4H9O3,104.0479
293
+ CH13O3S,104.0513
294
+ CH7ON5,104.0578
295
+ C3H9O2N2,104.0592
296
+ CH13O5,104.0691
297
+ C2H9ON4,104.0704
298
+ C4H11O2N,104.0718
299
+ CH15O2SN,104.0751
300
+ C3H11ON3,104.0830
301
+ C5H13O2,104.0843
302
+ C2H17O2S,104.0877
303
+ CH15O4N,104.0929
304
+ C4H13ON2,104.0956
305
+ CH17OSN2,104.0989
306
+ C2H17O4,104.1055
307
+ C5H15ON,104.1081
308
+ C2H19OSN,104.1115
309
+ CH17O3N2,104.1167
310
+ C6H17O,104.1207
311
+ C3H21OS,104.1241
312
+ C2H19O3N,104.1293
313
+ CH19O2N3,104.1405
314
+ C3H21O3,104.1418
315
+ C2H21O2N2,104.1531
316
+ CH21ON4,104.1643
317
+ C3H23O2N,104.1657
318
+ C2H23ON3,104.1769
319
+ C4H25O2,104.1782
320
+ CH29O2S,104.1816
321
+ C3H25ON2,104.1895
322
+ CH29O4,104.1994
323
+ C4H27ON,104.2020
324
+ CH31OSN,104.2054
325
+ C5H29O,104.2146
326
+ C2H33OS,104.2180
327
+ CH31O3N,104.2232
328
+ C2H33O3,104.2357
329
+ CH33O2N2,104.2470
330
+ C2H35O2N,104.2596
331
+ CH35ON3,104.2708
332
+ C3H37O2,104.2721
333
+ C2H37ON2,104.2834
334
+ C3H39ON,104.2959
335
+ C4H41O,104.3085
336
+ CH45OS,104.3119
337
+ CH45O3,104.3296
338
+ CH47O2N,104.3535
339
+ C2H49O2,104.3660
340
+ CH49ON2,104.3773
341
+ C2H51ON,104.3898
342
+ C3H53O,104.4024
343
+ CH61O2,104.4599
344
+ CH63ON,104.4837
345
+ C2H65O,104.4963
346
+ CH77O,104.5902
347
+ C2H2OS2,104.9475
348
+ C2H2O3S,104.9652
349
+ CH2O2SN2,104.9765
350
+ C2H2O5,104.9830
351
+ C2H4O2SN,104.9890
352
+ CH2O4N2,104.9942
353
+ C6H2O2,104.9983
354
+ CH4OSN3,105.0003
355
+ C3H6O2S,105.0016
356
+ C2H4O4N,105.0068
357
+ C5H2ON2,105.0095
358
+ C2H6OSN2,105.0129
359
+ CH4O3N3,105.0180
360
+ C3H6O4,105.0194
361
+ C6H4ON,105.0221
362
+ C3H8OSN,105.0254
363
+ C2H6O3N2,105.0306
364
+ C7H6O,105.0346
365
+ C4H10OS,105.0380
366
+ CH14OS2,105.0414
367
+ CH6O2N4,105.0419
368
+ C3H8O3N,105.0432
369
+ C2H8O2N3,105.0544
370
+ C4H10O3,105.0558
371
+ CH14O3S,105.0591
372
+ CH8ON5,105.0657
373
+ C3H10O2N2,105.0670
374
+ CH14O5,105.0769
375
+ C2H10ON4,105.0782
376
+ C4H12O2N,105.0796
377
+ CH16O2SN,105.0829
378
+ C3H12ON3,105.0908
379
+ C5H14O2,105.0922
380
+ C2H18O2S,105.0955
381
+ CH16O4N,105.1007
382
+ C4H14ON2,105.1034
383
+ CH18OSN2,105.1068
384
+ C2H18O4,105.1133
385
+ C5H16ON,105.1160
386
+ C2H20OSN,105.1193
387
+ CH18O3N2,105.1245
388
+ C6H18O,105.1285
389
+ C3H22OS,105.1319
390
+ C2H20O3N,105.1371
391
+ CH20O2N3,105.1483
392
+ C3H22O3,105.1497
393
+ C2H22O2N2,105.1609
394
+ CH22ON4,105.1721
395
+ C3H24O2N,105.1735
396
+ C2H24ON3,105.1847
397
+ C4H26O2,105.1861
398
+ CH30O2S,105.1894
399
+ C3H26ON2,105.1973
400
+ CH30O4,105.2072
401
+ C4H28ON,105.2099
402
+ CH32OSN,105.2132
403
+ C5H30O,105.2224
404
+ C2H34OS,105.2258
405
+ CH32O3N,105.2310
406
+ C2H34O3,105.2436
407
+ CH34O2N2,105.2548
408
+ C2H36O2N,105.2674
409
+ CH36ON3,105.2786
410
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411
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412
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413
+ C4H42O,105.3163
414
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415
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416
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417
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418
+ CH50ON2,105.3851
419
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420
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421
+ CH62O2,105.4678
422
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423
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424
+ CH78O,105.5980
425
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426
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427
+ CHO3SN,105.9605
428
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429
+ CHO5N,105.9782
430
+ CH3O2SN2,105.9843
431
+ C2H3O5,105.9908
432
+ C5HO2N,105.9935
433
+ C2H5O2SN,105.9969
434
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435
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436
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437
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438
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439
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440
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441
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442
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443
+ C3H7O4,106.0272
444
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445
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446
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447
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448
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449
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450
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451
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452
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453
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454
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455
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456
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457
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458
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459
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460
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461
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462
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463
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464
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465
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466
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467
+ C2H19O4,106.1211
468
+ C5H17ON,106.1238
469
+ C2H21OSN,106.1272
470
+ CH19O3N2,106.1323
471
+ C6H19O,106.1364
472
+ C3H23OS,106.1397
473
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474
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475
+ C3H23O3,106.1575
476
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477
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478
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479
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480
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481
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482
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483
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484
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485
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486
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487
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488
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489
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490
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491
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492
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493
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494
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495
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496
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497
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498
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499
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500
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501
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502
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503
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504
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505
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506
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507
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508
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509
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510
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511
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512
+ CH2O5N,106.9861
513
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514
+ C2H4O5,106.9986
515
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516
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517
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518
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519
+ C6H4O2,107.0139
520
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521
+ C3H8O2S,107.0173
522
+ C2H6O4N,107.0225
523
+ C5H4ON2,107.0251
524
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525
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526
+ C3H8O4,107.0350
527
+ C6H6ON,107.0377
528
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529
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530
+ C7H8O,107.0503
531
+ C4H12OS,107.0537
532
+ CH16OS2,107.0570
533
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534
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535
+ C2H10O2N3,107.0701
536
+ C4H12O3,107.0714
537
+ CH16O3S,107.0748
538
+ CH10ON5,107.0813
539
+ C3H12O2N2,107.0827
540
+ CH16O5,107.0925
541
+ C2H12ON4,107.0939
542
+ C4H14O2N,107.0952
543
+ CH18O2SN,107.0986
544
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545
+ C5H16O2,107.1078
546
+ C2H20O2S,107.1112
547
+ CH18O4N,107.1164
548
+ C4H16ON2,107.1190
549
+ CH20OSN2,107.1224
550
+ C2H20O4,107.1289
551
+ C5H18ON,107.1316
552
+ C2H22OSN,107.1350
553
+ CH20O3N2,107.1402
554
+ C6H20O,107.1442
555
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556
+ C2H22O3N,107.1527
557
+ CH22O2N3,107.1640
558
+ C3H24O3,107.1653
559
+ C2H24O2N2,107.1766
560
+ CH24ON4,107.1878
561
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562
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563
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564
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565
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566
+ CH32O4,107.2228
567
+ C4H30ON,107.2255
568
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569
+ C5H32O,107.2381
570
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571
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572
+ C2H36O3,107.2592
573
+ CH36O2N2,107.2705
574
+ C2H38O2N,107.2830
575
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576
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577
+ C2H40ON2,107.3068
578
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579
+ C4H44O,107.3320
580
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581
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582
+ CH50O2N,107.3769
583
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584
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585
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586
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587
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588
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589
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590
+ CH80O,107.6137
591
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592
+ CHO4S,107.9523
593
+ CH3OS2N,107.9584
594
+ C5HOS,107.9676
595
+ CHO6,107.9701
596
+ C2H5OS2,107.9710
597
+ CH3O3SN,107.9761
598
+ C5HO3,107.9853
599
+ C2H5O3S,107.9887
600
+ CH3O5N,107.9939
601
+ C4HO2N2,107.9966
602
+ CH5O2SN2,107.9999
603
+ C2H5O5,108.0065
604
+ C3HON4,108.0078
605
+ C5H3O2N,108.0092
606
+ C2H7O2SN,108.0125
607
+ CH5O4N2,108.0177
608
+ C4H3ON3,108.0204
609
+ C6H5O2,108.0217
610
+ CH7OSN3,108.0238
611
+ C3H9O2S,108.0251
612
+ C2H7O4N,108.0303
613
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614
+ C2H9OSN2,108.0363
615
+ CH7O3N3,108.0415
616
+ C3H9O4,108.0429
617
+ C6H7ON,108.0455
618
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619
+ C2H9O3N2,108.0541
620
+ C7H9O,108.0581
621
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622
+ CH17OS2,108.0649
623
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624
+ C3H11O3N,108.0667
625
+ C2H11O2N3,108.0779
626
+ C4H13O3,108.0792
627
+ CH17O3S,108.0826
628
+ CH11ON5,108.0891
629
+ C3H13O2N2,108.0905
630
+ CH17O5,108.1004
631
+ C2H13ON4,108.1017
632
+ C4H15O2N,108.1031
633
+ CH19O2SN,108.1064
634
+ C3H15ON3,108.1143
635
+ C5H17O2,108.1156
636
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637
+ CH19O4N,108.1242
638
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639
+ CH21OSN2,108.1302
640
+ C2H21O4,108.1368
641
+ C5H19ON,108.1394
642
+ C2H23OSN,108.1428
643
+ CH21O3N2,108.1480
644
+ C6H21O,108.1520
645
+ C3H25OS,108.1554
646
+ C2H23O3N,108.1606
647
+ CH23O2N3,108.1718
648
+ C3H25O3,108.1731
649
+ C2H25O2N2,108.1844
650
+ CH25ON4,108.1956
651
+ C3H27O2N,108.1970
652
+ C2H27ON3,108.2082
653
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654
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655
+ C3H29ON2,108.2208
656
+ CH33O4,108.2307
657
+ C4H31ON,108.2333
658
+ CH35OSN,108.2367
659
+ C5H33O,108.2459
660
+ C2H37OS,108.2493
661
+ CH35O3N,108.2545
662
+ C2H37O3,108.2670
663
+ CH37O2N2,108.2783
664
+ C2H39O2N,108.2909
665
+ CH39ON3,108.3021
666
+ C3H41O2,108.3034
667
+ C2H41ON2,108.3147
668
+ C3H43ON,108.3272
669
+ C4H45O,108.3398
670
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671
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672
+ CH51O2N,108.3848
673
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674
+ CH53ON2,108.4086
675
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676
+ C3H57O,108.4337
677
+ CH65O2,108.4912
678
+ CH67ON,108.5150
679
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680
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681
+ CH2O2S2,108.9424
682
+ CH2O4S,108.9602
683
+ CH4OS2N,108.9662
684
+ C5H2OS,108.9754
685
+ CH2O6,108.9779
686
+ C2H6OS2,108.9788
687
+ CH4O3SN,108.9840
688
+ C5H2O3,108.9932
689
+ C2H6O3S,108.9965
690
+ CH4O5N,109.0017
691
+ C4H2O2N2,109.0044
692
+ CH6O2SN2,109.0078
693
+ C2H6O5,109.0143
694
+ C3H2ON4,109.0156
695
+ C5H4O2N,109.0170
696
+ C2H8O2SN,109.0203
697
+ CH6O4N2,109.0255
698
+ C4H4ON3,109.0282
699
+ C6H6O2,109.0296
700
+ CH8OSN3,109.0316
701
+ C3H10O2S,109.0329
702
+ C2H8O4N,109.0381
703
+ C5H6ON2,109.0408
704
+ C2H10OSN2,109.0442
705
+ CH8O3N3,109.0493
706
+ C3H10O4,109.0507
707
+ C6H8ON,109.0534
708
+ C3H12OSN,109.0567
709
+ C2H10O3N2,109.0619
710
+ C7H10O,109.0659
711
+ C4H14OS,109.0693
712
+ CH18OS2,109.0727
713
+ CH10O2N4,109.0732
714
+ C3H12O3N,109.0745
715
+ C2H12O2N3,109.0857
716
+ C4H14O3,109.0871
717
+ CH18O3S,109.0904
718
+ CH12ON5,109.0970
719
+ C3H14O2N2,109.0983
720
+ CH18O5,109.1082
721
+ C2H14ON4,109.1095
722
+ C4H16O2N,109.1109
723
+ CH20O2SN,109.1143
724
+ C3H16ON3,109.1221
725
+ C5H18O2,109.1235
726
+ C2H22O2S,109.1268
727
+ CH20O4N,109.1320
728
+ C4H18ON2,109.1347
729
+ CH22OSN2,109.1381
730
+ C2H22O4,109.1446
731
+ C5H20ON,109.1473
732
+ C2H24OSN,109.1506
733
+ CH22O3N2,109.1558
734
+ C6H22O,109.1598
735
+ C3H26OS,109.1632
736
+ C2H24O3N,109.1684
737
+ CH24O2N3,109.1796
738
+ C3H26O3,109.1810
739
+ C2H26O2N2,109.1922
740
+ CH26ON4,109.2034
741
+ C3H28O2N,109.2048
742
+ C2H28ON3,109.2160
743
+ C4H30O2,109.2174
744
+ CH34O2S,109.2207
745
+ C3H30ON2,109.2286
746
+ CH34O4,109.2385
747
+ C4H32ON,109.2412
748
+ CH36OSN,109.2445
749
+ C5H34O,109.2537
750
+ C2H38OS,109.2571
751
+ CH36O3N,109.2623
752
+ C2H38O3,109.2749
753
+ CH38O2N2,109.2861
754
+ C2H40O2N,109.2987
755
+ CH40ON3,109.3099
756
+ C3H42O2,109.3113
757
+ C2H42ON2,109.3225
758
+ C3H44ON,109.3351
759
+ C4H46O,109.3476
760
+ CH50OS,109.3510
761
+ CH50O3,109.3688
762
+ CH52O2N,109.3926
763
+ C2H54O2,109.4052
764
+ CH54ON2,109.4164
765
+ C2H56ON,109.4290
766
+ C3H58O,109.4415
767
+ CH66O2,109.4991
768
+ CH68ON,109.5229
769
+ C2H70O,109.5354
770
+ CH82O,109.6293
771
+ CH3O2S2,109.9502
772
+ CH3O4S,109.9680
773
+ C4HOSN,109.9707
774
+ CH5OS2N,109.9740
775
+ C5H3OS,109.9832
776
+ CH3O6,109.9857
777
+ C2H7OS2,109.9866
778
+ C4HO3N,109.9884
779
+ CH5O3SN,109.9918
780
+ C3HO2N3,109.9997
synthetic_data/formula_combinations_110-120.csv ADDED
@@ -0,0 +1,1089 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Formula,Mass_Daltons
2
+ C5H3O3,110.0010
3
+ C2H7O3S,110.0044
4
+ CH5O5N,110.0095
5
+ C2HON5,110.0109
6
+ C4H3O2N2,110.0122
7
+ CH7O2SN2,110.0156
8
+ C2H7O5,110.0221
9
+ C3H3ON4,110.0235
10
+ C5H5O2N,110.0248
11
+ C2H9O2SN,110.0282
12
+ CH7O4N2,110.0334
13
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987
+ CH14O3SN,119.0622
988
+ CH8ON6,119.0687
989
+ C3H10O2N3,119.0701
990
+ C5H12O3,119.0714
991
+ C2H16O3S,119.0748
992
+ CH14O5N,119.0800
993
+ C2H10ON5,119.0813
994
+ C4H12O2N2,119.0827
995
+ CH16O2SN2,119.0860
996
+ C2H16O5,119.0925
997
+ C3H12ON4,119.0939
998
+ C5H14O2N,119.0952
999
+ C2H18O2SN,119.0986
1000
+ CH16O4N2,119.1038
1001
+ C4H14ON3,119.1065
1002
+ C6H16O2,119.1078
1003
+ CH18OSN3,119.1098
1004
+ C3H20O2S,119.1112
1005
+ C2H18O4N,119.1164
1006
+ C5H16ON2,119.1190
1007
+ C2H20OSN2,119.1224
1008
+ CH18O3N3,119.1276
1009
+ C3H20O4,119.1289
1010
+ C6H18ON,119.1316
1011
+ C3H22OSN,119.1350
1012
+ C2H20O3N2,119.1402
1013
+ C7H20O,119.1442
1014
+ C4H24OS,119.1476
1015
+ CH28OS2,119.1509
1016
+ CH20O2N4,119.1514
1017
+ C3H22O3N,119.1527
1018
+ C2H22O2N3,119.1640
1019
+ C4H24O3,119.1653
1020
+ CH28O3S,119.1687
1021
+ CH22ON5,119.1752
1022
+ C3H24O2N2,119.1766
1023
+ CH28O5,119.1864
1024
+ C2H24ON4,119.1878
1025
+ C4H26O2N,119.1891
1026
+ CH30O2SN,119.1925
1027
+ C3H26ON3,119.2004
1028
+ C5H28O2,119.2017
1029
+ C2H32O2S,119.2051
1030
+ CH30O4N,119.2103
1031
+ C4H28ON2,119.2129
1032
+ CH32OSN2,119.2163
1033
+ C2H32O4,119.2228
1034
+ C5H30ON,119.2255
1035
+ C2H34OSN,119.2289
1036
+ CH32O3N2,119.2341
1037
+ C6H32O,119.2381
1038
+ C3H36OS,119.2415
1039
+ C2H34O3N,119.2466
1040
+ CH34O2N3,119.2579
1041
+ C3H36O3,119.2592
1042
+ C2H36O2N2,119.2705
1043
+ CH36ON4,119.2817
1044
+ C3H38O2N,119.2830
1045
+ C2H38ON3,119.2943
1046
+ C4H40O2,119.2956
1047
+ CH44O2S,119.2990
1048
+ C3H40ON2,119.3068
1049
+ CH44O4,119.3167
1050
+ C4H42ON,119.3194
1051
+ CH46OSN,119.3228
1052
+ C5H44O,119.3320
1053
+ C2H48OS,119.3354
1054
+ CH46O3N,119.3405
1055
+ C2H48O3,119.3531
1056
+ CH48O2N2,119.3644
1057
+ C2H50O2N,119.3769
1058
+ CH50ON3,119.3882
1059
+ C3H52O2,119.3895
1060
+ C2H52ON2,119.4007
1061
+ C3H54ON,119.4133
1062
+ C4H56O,119.4259
1063
+ CH60OS,119.4293
1064
+ CH60O3,119.4470
1065
+ CH62O2N,119.4708
1066
+ C2H64O2,119.4834
1067
+ CH64ON2,119.4946
1068
+ C2H66ON,119.5072
1069
+ C3H68O,119.5198
1070
+ CH76O2,119.5773
1071
+ CH78ON,119.6011
1072
+ C2H80O,119.6137
1073
+ CH92O,119.7076
1074
+ C2HO2S2,119.9346
1075
+ CHOS2N2,119.9458
1076
+ C2HO4S,119.9523
1077
+ C2H3OS2N,119.9584
1078
+ CHO3SN2,119.9636
1079
+ C6HOS,119.9676
1080
+ C2HO6,119.9701
1081
+ C3H5OS2,119.9710
1082
+ C2H3O3SN,119.9761
1083
+ CHO5N2,119.9813
1084
+ C6HO3,119.9853
1085
+ CH3O2SN3,119.9874
1086
+ C3H5O3S,119.9887
1087
+ C2H3O5N,119.9939
1088
+ C5HO2N2,119.9966
1089
+ C2H5O2SN2,119.9999
synthetic_data/formula_combinations_120-130.csv ADDED
@@ -0,0 +1,1497 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ Formula,Mass_Daltons
2
+ CH3O4N3,120.0051
3
+ C3H5O5,120.0065
4
+ C4HON4,120.0078
5
+ C6H3O2N,120.0092
6
+ CH5OSN4,120.0112
7
+ C3H7O2SN,120.0125
8
+ C2H5O4N2,120.0177
9
+ C5H3ON3,120.0204
10
+ C7H5O2,120.0217
11
+ C2H7OSN3,120.0238
12
+ C4H9O2S,120.0251
13
+ CH13O2S2,120.0285
14
+ CH5O3N4,120.0289
15
+ C3H7O4N,120.0303
16
+ C6H5ON2,120.0330
17
+ C3H9OSN2,120.0363
18
+ C2H7O3N3,120.0415
19
+ C4H9O4,120.0429
20
+ C7H7ON,120.0455
21
+ CH13O4S,120.0462
22
+ C4H11OSN,120.0489
23
+ CH15OS2N,120.0523
24
+ CH7O2N5,120.0527
25
+ C3H9O3N2,120.0541
26
+ C8H9O,120.0581
27
+ C5H13OS,120.0615
28
+ CH13O6,120.0640
29
+ C2H17OS2,120.0649
30
+ C2H9O2N4,120.0653
31
+ C4H11O3N,120.0667
32
+ CH15O3SN,120.0700
33
+ CH9ON6,120.0766
34
+ C3H11O2N3,120.0779
35
+ C5H13O3,120.0792
36
+ C2H17O3S,120.0826
37
+ CH15O5N,120.0878
38
+ C2H11ON5,120.0891
39
+ C4H13O2N2,120.0905
40
+ CH17O2SN2,120.0938
41
+ C2H17O5,120.1004
42
+ C3H13ON4,120.1017
43
+ C5H15O2N,120.1031
44
+ C2H19O2SN,120.1064
45
+ CH17O4N2,120.1116
46
+ C4H15ON3,120.1143
47
+ C6H17O2,120.1156
48
+ CH19OSN3,120.1177
49
+ C3H21O2S,120.1190
50
+ C2H19O4N,120.1242
51
+ C5H17ON2,120.1269
52
+ C2H21OSN2,120.1302
53
+ CH19O3N3,120.1354
54
+ C3H21O4,120.1368
55
+ C6H19ON,120.1394
56
+ C3H23OSN,120.1428
57
+ C2H21O3N2,120.1480
58
+ C7H21O,120.1520
59
+ C4H25OS,120.1554
60
+ CH29OS2,120.1588
61
+ CH21O2N4,120.1592
62
+ C3H23O3N,120.1606
63
+ C2H23O2N3,120.1718
64
+ C4H25O3,120.1731
65
+ CH29O3S,120.1765
66
+ CH23ON5,120.1830
67
+ C3H25O2N2,120.1844
68
+ CH29O5,120.1943
69
+ C2H25ON4,120.1956
70
+ C4H27O2N,120.1970
71
+ CH31O2SN,120.2003
72
+ C3H27ON3,120.2082
73
+ C5H29O2,120.2095
74
+ C2H33O2S,120.2129
75
+ CH31O4N,120.2181
76
+ C4H29ON2,120.2208
77
+ CH33OSN2,120.2241
78
+ C2H33O4,120.2307
79
+ C5H31ON,120.2333
80
+ C2H35OSN,120.2367
81
+ CH33O3N2,120.2419
82
+ C6H33O,120.2459
83
+ C3H37OS,120.2493
84
+ C2H35O3N,120.2545
85
+ CH35O2N3,120.2657
86
+ C3H37O3,120.2670
87
+ C2H37O2N2,120.2783
88
+ CH37ON4,120.2895
89
+ C3H39O2N,120.2909
90
+ C2H39ON3,120.3021
91
+ C4H41O2,120.3034
92
+ CH45O2S,120.3068
93
+ C3H41ON2,120.3147
94
+ CH45O4,120.3246
95
+ C4H43ON,120.3272
96
+ CH47OSN,120.3306
97
+ C5H45O,120.3398
98
+ C2H49OS,120.3432
99
+ CH47O3N,120.3484
100
+ C2H49O3,120.3609
101
+ CH49O2N2,120.3722
102
+ C2H51O2N,120.3848
103
+ CH51ON3,120.3960
104
+ C3H53O2,120.3973
105
+ C2H53ON2,120.4086
106
+ C3H55ON,120.4211
107
+ C4H57O,120.4337
108
+ CH61OS,120.4371
109
+ CH61O3,120.4548
110
+ CH63O2N,120.4787
111
+ C2H65O2,120.4912
112
+ CH65ON2,120.5025
113
+ C2H67ON,120.5150
114
+ C3H69O,120.5276
115
+ CH77O2,120.5851
116
+ CH79ON,120.6089
117
+ C2H81O,120.6215
118
+ CH93O,120.7154
119
+ C2H2O2S2,120.9424
120
+ CH2OS2N2,120.9536
121
+ C2H2O4S,120.9602
122
+ C2H4OS2N,120.9662
123
+ CH2O3SN2,120.9714
124
+ C6H2OS,120.9754
125
+ C2H2O6,120.9779
126
+ C3H6OS2,120.9788
127
+ C2H4O3SN,120.9840
128
+ CH2O5N2,120.9891
129
+ C6H2O3,120.9932
130
+ CH4O2SN3,120.9952
131
+ C3H6O3S,120.9965
132
+ C2H4O5N,121.0017
133
+ C5H2O2N2,121.0044
134
+ C2H6O2SN2,121.0078
135
+ CH4O4N3,121.0130
136
+ C3H6O5,121.0143
137
+ C4H2ON4,121.0156
138
+ C6H4O2N,121.0170
139
+ CH6OSN4,121.0190
140
+ C3H8O2SN,121.0203
141
+ C2H6O4N2,121.0255
142
+ C5H4ON3,121.0282
143
+ C7H6O2,121.0296
144
+ C2H8OSN3,121.0316
145
+ C4H10O2S,121.0329
146
+ CH14O2S2,121.0363
147
+ CH6O3N4,121.0368
148
+ C3H8O4N,121.0381
149
+ C6H6ON2,121.0408
150
+ C3H10OSN2,121.0442
151
+ C2H8O3N3,121.0493
152
+ C4H10O4,121.0507
153
+ C7H8ON,121.0534
154
+ CH14O4S,121.0541
155
+ C4H12OSN,121.0567
156
+ CH16OS2N,121.0601
157
+ CH8O2N5,121.0606
158
+ C3H10O3N2,121.0619
159
+ C8H10O,121.0659
160
+ C5H14OS,121.0693
161
+ CH14O6,121.0718
162
+ C2H18OS2,121.0727
163
+ C2H10O2N4,121.0732
164
+ C4H12O3N,121.0745
165
+ CH16O3SN,121.0779
166
+ CH10ON6,121.0844
167
+ C3H12O2N3,121.0857
168
+ C5H14O3,121.0871
169
+ C2H18O3S,121.0904
170
+ CH16O5N,121.0956
171
+ C2H12ON5,121.0970
172
+ C4H14O2N2,121.0983
173
+ CH18O2SN2,121.1017
174
+ C2H18O5,121.1082
175
+ C3H14ON4,121.1095
176
+ C5H16O2N,121.1109
177
+ C2H20O2SN,121.1143
178
+ CH18O4N2,121.1194
179
+ C4H16ON3,121.1221
180
+ C6H18O2,121.1235
181
+ CH20OSN3,121.1255
182
+ C3H22O2S,121.1268
183
+ C2H20O4N,121.1320
184
+ C5H18ON2,121.1347
185
+ C2H22OSN2,121.1381
186
+ CH20O3N3,121.1432
187
+ C3H22O4,121.1446
188
+ C6H20ON,121.1473
189
+ C3H24OSN,121.1506
190
+ C2H22O3N2,121.1558
191
+ C7H22O,121.1598
192
+ C4H26OS,121.1632
193
+ CH30OS2,121.1666
194
+ CH22O2N4,121.1671
195
+ C3H24O3N,121.1684
196
+ C2H24O2N3,121.1796
197
+ C4H26O3,121.1810
198
+ CH30O3S,121.1843
199
+ CH24ON5,121.1909
200
+ C3H26O2N2,121.1922
201
+ CH30O5,121.2021
202
+ C2H26ON4,121.2034
203
+ C4H28O2N,121.2048
204
+ CH32O2SN,121.2082
205
+ C3H28ON3,121.2160
206
+ C5H30O2,121.2174
207
+ C2H34O2S,121.2207
208
+ CH32O4N,121.2259
209
+ C4H30ON2,121.2286
210
+ CH34OSN2,121.2320
211
+ C2H34O4,121.2385
212
+ C5H32ON,121.2412
213
+ C2H36OSN,121.2445
214
+ CH34O3N2,121.2497
215
+ C6H34O,121.2537
216
+ C3H38OS,121.2571
217
+ C2H36O3N,121.2623
218
+ CH36O2N3,121.2735
219
+ C3H38O3,121.2749
220
+ C2H38O2N2,121.2861
221
+ CH38ON4,121.2973
222
+ C3H40O2N,121.2987
223
+ C2H40ON3,121.3099
224
+ C4H42O2,121.3113
225
+ CH46O2S,121.3146
226
+ C3H42ON2,121.3225
227
+ CH46O4,121.3324
228
+ C4H44ON,121.3351
229
+ CH48OSN,121.3384
230
+ C5H46O,121.3476
231
+ C2H50OS,121.3510
232
+ CH48O3N,121.3562
233
+ C2H50O3,121.3688
234
+ CH50O2N2,121.3800
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
+ CH78O2,121.5930
249
+ CH80ON,121.6168
250
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251
+ CH94O,121.7232
252
+ CHO2S2N,121.9376
253
+ C2H3O2S2,121.9502
254
+ CHO4SN,121.9554
255
+ CH3OS2N2,121.9615
256
+ C2H3O4S,121.9680
257
+ C5HOSN,121.9707
258
+ CHO6N,121.9732
259
+ C2H5OS2N,121.9740
260
+ CH3O3SN2,121.9792
261
+ C6H3OS,121.9832
262
+ C2H3O6,121.9857
263
+ C3H7OS2,121.9866
264
+ C5HO3N,121.9884
265
+ C2H5O3SN,121.9918
266
+ CH3O5N2,121.9970
267
+ C4HO2N3,121.9997
268
+ C6H3O3,122.0010
269
+ CH5O2SN3,122.0030
270
+ C3H7O3S,122.0044
271
+ C2H5O5N,122.0095
272
+ C3HON5,122.0109
273
+ C5H3O2N2,122.0122
274
+ C2H7O2SN2,122.0156
275
+ CH5O4N3,122.0208
276
+ C3H7O5,122.0221
277
+ C4H3ON4,122.0235
278
+ C6H5O2N,122.0248
279
+ CH7OSN4,122.0268
280
+ C3H9O2SN,122.0282
281
+ C2H7O4N2,122.0334
282
+ C5H5ON3,122.0360
283
+ C7H7O2,122.0374
284
+ C2H9OSN3,122.0394
285
+ C4H11O2S,122.0408
286
+ CH15O2S2,122.0441
287
+ CH7O3N4,122.0446
288
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