Dataset Preview
The full dataset viewer is not available (click to read why). Only showing a preview of the rows.
The dataset generation failed
Error code: DatasetGenerationError
Exception: CastError
Message: Couldn't cast
schema: string
experimental_spectra: int64
experimental_fold_counts: struct<train: int64, val: int64, test: int64>
child 0, train: int64
child 1, val: int64
child 2, test: int64
experimental_unique_2d_structures: struct<train: int64, val: int64, test: int64>
child 0, train: int64
child 1, val: int64
child 2, test: int64
experimental_pairwise_2d_overlap: struct<train_val: int64, train_test: int64, val_test: int64>
child 0, train_val: int64
child 1, train_test: int64
child 2, val_test: int64
synthetic_spectra: int64
synthetic_unique_2d_structures: int64
synthetic_overlap_with_held_out: struct<val: int64, test: int64>
child 0, val: int64
child 1, test: int64
mzs: list<item: double>
child 0, item: double
target_inchikey: string
preparation_fold: string
collision_energy: double
instrument_type: string
intensities: list<item: double>
child 0, item: double
adduct: string
query_id: string
precursor_mz: double
target_smiles: string
target_formula: string
to
{'adduct': Value('string'), 'collision_energy': Value('float64'), 'instrument_type': Value('string'), 'intensities': List(Value('float64')), 'mzs': List(Value('float64')), 'precursor_mz': Value('float64'), 'query_id': Value('string'), 'target_formula': Value('string'), 'target_inchikey': Value('string'), 'target_smiles': Value('string'), 'preparation_fold': Value('string')}
because column names don't match
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1827, in _prepare_split_single
for key, table in generator:
^^^^^^^^^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 613, in wrapped
for item in generator(*args, **kwargs):
~~~~~~~~~^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 343, in _generate_tables
self._cast_table(pa_table, json_field_paths=json_field_paths),
~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 132, in _cast_table
pa_table = table_cast(pa_table, self.info.features.arrow_schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2378, in table_cast
return cast_table_to_schema(table, schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2306, in cast_table_to_schema
raise CastError(
...<3 lines>...
)
datasets.table.CastError: Couldn't cast
schema: string
experimental_spectra: int64
experimental_fold_counts: struct<train: int64, val: int64, test: int64>
child 0, train: int64
child 1, val: int64
child 2, test: int64
experimental_unique_2d_structures: struct<train: int64, val: int64, test: int64>
child 0, train: int64
child 1, val: int64
child 2, test: int64
experimental_pairwise_2d_overlap: struct<train_val: int64, train_test: int64, val_test: int64>
child 0, train_val: int64
child 1, train_test: int64
child 2, val_test: int64
synthetic_spectra: int64
synthetic_unique_2d_structures: int64
synthetic_overlap_with_held_out: struct<val: int64, test: int64>
child 0, val: int64
child 1, test: int64
mzs: list<item: double>
child 0, item: double
target_inchikey: string
preparation_fold: string
collision_energy: double
instrument_type: string
intensities: list<item: double>
child 0, item: double
adduct: string
query_id: string
precursor_mz: double
target_smiles: string
target_formula: string
to
{'adduct': Value('string'), 'collision_energy': Value('float64'), 'instrument_type': Value('string'), 'intensities': List(Value('float64')), 'mzs': List(Value('float64')), 'precursor_mz': Value('float64'), 'query_id': Value('string'), 'target_formula': Value('string'), 'target_inchikey': Value('string'), 'target_smiles': Value('string'), 'preparation_fold': Value('string')}
because column names don't match
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1369, in compute_config_parquet_and_info_response
parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
~~~~~~~~~~~~~~~~~~~~~~~~~^
builder, max_dataset_size_bytes=max_dataset_size_bytes
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
)
^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 948, in stream_convert_to_parquet
builder._prepare_split(split_generator=splits_generators[split], file_format="parquet")
~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1694, in _prepare_split
for job_id, done, content in self._prepare_split_single(
~~~~~~~~~~~~~~~~~~~~~~~~~~^
gen_kwargs=gen_kwargs, job_id=job_id, **_prepare_split_args
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
):
^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1880, in _prepare_split_single
raise DatasetGenerationError("An error occurred while generating the dataset") from e
datasets.exceptions.DatasetGenerationError: An error occurred while generating the datasetNeed help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
adduct string | collision_energy float64 | instrument_type string | intensities list | mzs list | precursor_mz float64 | query_id string | target_formula string | target_inchikey string | target_smiles string | preparation_fold string |
|---|---|---|---|---|---|---|---|---|---|---|
[M+H]+ | 66.795156 | Orbitrap | [
0.5625625625625625,
0.19519519519519518,
0.062062062062062065,
0.012012012012012012,
0.2932932932932933,
0.2882882882882883,
0.7047047047047047,
0.08008008008008008,
0.04804804804804805,
0.08208208208208208,
0.38538538538538536,
0.1021021021021021,
0.037037037037037035,
0.02102102102102102... | [
59.9903,
62.0237,
65.0387,
80.0493,
85.9696,
92.0496,
93.0573,
103.9802,
107.0605,
109.0759,
118.0526,
119.0605,
122.006,
124.0218,
132.0557,
134.0714,
149.017,
151.0324,
160.0506
] | 371.0842 | MassSpecGymID0075460 | C14H18N4O4S2 | YFNCATAIYKQPOO | CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC | train |
[M+H]+ | 6 | QTOF | [
0.01901901901901902,
0.009009009009009009,
1,
0.18018018018018017,
0.011011011011011011,
0.009009009009009009,
0.008008008008008008,
0.025025025025025027,
0.008008008008008008
] | [
85.03045,
285.0444,
285.07611,
286.08069,
287.07672,
287.08737,
287.10501,
447.12836,
448.13504
] | 593.186482 | MassSpecGymID0107303 | C28H32O14 | YFVGIJBUXMQFOF | COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 | train |
[M+H]+ | 20 | Orbitrap | [
0.00377,
0.005390000000000001,
1,
0.020099999999999996,
0.0196,
0.00979,
0.00421,
0.00612,
0.025099999999999997,
0.00636,
0.01761,
0.0341,
0.00332,
0.01625,
0.09615,
0.03642,
0.007890000000000001
] | [
79.053734,
105.060272,
105.069374,
105.077713,
105.081978,
105.085831,
105.090652,
244.111679,
265.085785,
272.106995,
290.117432,
307.144043,
308.128479,
318.112335,
335.138855,
379.12912,
483.191589
] | 483.19145 | MassSpecGymID0230313 | C29H26N2O5 | GQBRZBHEPUQRPL | Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 | train |
[M+H]+ | 10 | Orbitrap | [
0.08971907,
1
] | [
322.1298,
390.1924
] | 390.1919 | MassSpecGymID0000780 | C22H23N5O2 | SPWSUFUPTSJWNG | C=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C/c4cnc[nH]4)C(=O)N3[C@@H]1Nc1ccccc12 | train |
[M+H]+ | 30 | Orbitrap | [
0.00265,
0.04305,
0.00075,
0.00079,
0.00377,
0.0035099999999999997,
0.00058,
0.00189,
0.0013800000000000002,
0.00447,
1,
0.01746,
0.012709999999999999,
0.00876,
0.0032700000000000003,
0.00183,
0.0011,
0.04376,
0.00073,
0.0022500000000000003,
0.0278,
0.0049,
0.03548
] | [
69.033386,
81.044632,
81.049881,
81.056236,
82.052498,
82.065025,
99.055687,
107.049294,
109.053131,
109.058205,
109.075943,
109.08345,
109.089577,
109.093323,
109.09848,
109.103577,
109.108643,
121.028435,
121.03653,
135.080566,
163.075638,
203.118332,
271.145355
] | 271.1441 | MassSpecGymID0231454 | C16H18N2O2 | ACQBHJXEAYTHCY | O=C(c1ccc(OCCCc2cnc[nH]2)cc1)C1CC1 | train |
[M+H]+ | 6 | QTOF | [
0.03203203203203203,
0.024024024024024024,
0.08208208208208208,
0.035035035035035036,
0.07707707707707707,
0.03203203203203203,
0.08608608608608609,
0.04904904904904905,
0.036036036036036036,
0.037037037037037035,
0.04704704704704705,
0.043043043043043044,
0.021021021021021023,
0.022022022... | [
71.04646,
71.05293,
85.02761,
85.03426,
129.0558,
147.06924,
153.01961,
195.02148,
195.03023,
219.02147,
219.03008,
245.03702,
246.04279,
261.0246,
261.03763,
263.03387,
263.05627,
281.06512,
287.04547,
287.09082,
288.08969,
288.09958,
299.09998,
329.08902,
329.1055,
... | 595.202132 | MassSpecGymID0111764 | C28H34O14 | RMCRQBAILCLJGU | COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 | train |
[M+H]+ | 10 | QTOF | [
0.002002002002002002,
0.009009009009009009,
0.001001001001001001,
0.005005005005005005,
0.16516516516516516,
0.002002002002002002,
0.15515515515515516,
0.01701701701701702,
0.013013013013013013,
0.001001001001001001,
0.005005005005005005,
0.001001001001001001,
0.01001001001001001,
0.002002... | [
74.023,
74.0593,
84.0438,
98.0598,
102.0548,
183.1735,
225.1845,
226.188,
268.2272,
269.2307,
280.2262,
281.2287,
284.2218,
285.2244,
298.2372,
300.2429,
308.2229,
326.2322,
328.2384
] | 326.2326 | MassSpecGymID0066761 | C18H31NO4 | YQFJJDSGBAAUPW | CCCCCCCCCCCC(=O)CC(=O)NC1CCOC1=O | train |
[M+H]+ | 30 | QTOF | [
1,
0.014014014014014014,
0.4744744744744745
] | [
125.015,
183.037,
203.0624
] | 203.062 | MassSpecGymID0019551 | C12H10OP+ | ASUOLLHGALPRFK | O=[P+](c1ccccc1)c1ccccc1 | train |
[M+H]+ | 55.106064 | Orbitrap | [
0.01504049,
0.011871290000000001,
0.053713870000000004,
0.028938199999999997,
0.40851895,
0.027919760000000002,
0.08878952,
0.02816365,
0.03817673,
0.024948039999999998,
0.010077510000000001,
0.9339795200000001,
0.11870686,
0.03741804,
0.00893656,
0.20410927999999998,
0.01120676,
0... | [
56.0495,
63.0231,
65.0386,
67.0543,
69.0699,
70.0652,
71.073,
78.0338,
79.0416,
80.0495,
81.0333,
86.0964,
88.0182,
90.0339,
91.0417,
92.0495,
94.0525,
94.065,
105.0447,
106.0288,
106.0653,
107.0367,
107.0603,
108.0444,
110.0601,
111.0442,
115.029,
116.037,
11... | 306.1448 | MassSpecGymID0052280 | C15H19N3O4 | NUPJIGQFXCQJBK | COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1 | train |
[M+H]+ | 16.708245 | Orbitrap | [
0.00307753,
1
] | [
120.0813,
334.1648
] | 334.1649 | MassSpecGymID0098107 | C18H23NO5 | FCEVNJIUIMLVML | C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23 | train |
[M+H]+ | 23.044944 | Orbitrap | [
0.05603524,
0.03686404,
1,
0.015852520000000002,
0.22603342999999998,
0.024290319999999997,
0.03123768,
0.01444753,
0.64399098,
0.00567028
] | [
107.0729,
122.06,
138.0549,
152.0706,
153.0784,
168.0652,
170.0812,
185.0521,
200.0375,
215.0084
] | 384.0824 | MassSpecGymID0037506 | C16H15F2N3O4S | IQPSEEYGBUAQFF | COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC | train |
[M+H]+ | 30 | QTOF | [
0.11609879,
1,
0.07193076999999999,
0.05588606,
0.09049937
] | [
41.03835,
58.06474,
71.92906,
102.0445,
128.0588
] | 129.065857 | MassSpecGymID0058837 | C5H8N2O2 | YIROYDNZEPTFOL | CC1(C)NC(=O)NC1=O | train |
[M+H]+ | 60 | Orbitrap | [
0.10558,
0.27355,
0.38409,
0.45805999999999997,
0.40604,
0.56201,
0.30868,
0.9181199999999999,
0.08904999999999999,
0.6777299999999999,
0.22558,
0.73432,
1,
0.53692,
0.08320999999999999,
0.85685,
0.22258,
0.50256,
0.15012999999999999,
0.28493999999999997,
0.66982,
0.1780099... | [
43.017811,
55.054085,
67.053978,
69.069611,
79.05397,
81.069595,
91.053955,
93.069595,
95.048851,
95.085258,
97.064484,
105.069618,
107.085289,
109.100845,
117.069946,
119.085266,
121.064552,
121.10099,
123.116547,
131.085266,
133.100998,
135.080185,
135.116638,
143.085... | 473.36254 | MassSpecGymID0191751 | C30H48O4 | MMQUESDXUKYFEN | CC(C(O)/C=C/C(C)(C)O)C1CCC2(C)C3C(=O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C | train |
[M+H]+ | 20 | Orbitrap | [
0.032029999999999996,
0.01589,
0.00752,
0.00966,
0.0106,
0.00736,
1,
0.00879,
0.13864
] | [
119.08532,
120.088631,
135.080612,
196.074677,
210.091995,
256.033966,
256.096649,
289.944336,
434.151917
] | 434.15175 | MassSpecGymID0235845 | C26H24ClNO3 | HOMQCLNBKVHZGD | CC(Oc1ccc2ncc(/C=C/C(=O)O)c(C3CC3)c2c1)c1c(Cl)cccc1C1CC1 | train |
[M+H]+ | 20 | QTOF | [
0.00881345,
0.006854900000000001,
0.01468908,
0.017790109999999998,
0.12330667999999999,
0.00987433,
0.07140526,
0.02146238,
0.03819161,
0.14036232999999998,
0.007589360000000001,
0.00726293,
0.027011590000000002,
0.00726293,
0.010527169999999999,
0.00930308,
0.021543990000000002,
... | [
133.0848,
148.9544,
174.9911,
175.9657,
176.9493,
177.9565,
178.9468,
182.9948,
183.9779,
184.9862,
185.9771,
185.9906,
186.9835,
195.0676,
201.9435,
203.9428,
218.9699,
219.9556,
220.9587,
221.9522,
222.9558,
223.0643,
223.9484,
224.0656,
225.0432,
237.0764,
239.... | 345.0767 | MassSpecGymID0037345 | C15H18Cl2N2O3 | CHNUNORXWHYHNE | CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl | train |
[M+H]+ | 33.46056 | Orbitrap | [
0.0093165,
0.01600763,
0.02987101,
0.5331117400000001,
0.02893788,
1,
0.021705640000000002,
0.00879024,
0.006037160000000001,
0.06016731,
0.12904943,
0.03797818,
0.0328397,
0.040369520000000006,
0.03152642,
0.0223988,
0.05424122,
0.009506569999999999,
0.007039790000000001,
0.01... | [
81.0701,
83.0604,
94.0651,
95.0604,
95.0728,
96.0683,
97.0761,
107.073,
108.0809,
109.076,
121.076,
122.0838,
122.0965,
123.0917,
133.0759,
134.0838,
135.0918,
136.112,
139.0868,
147.0916,
148.0995,
151.123,
163.1231,
209.1285
] | 209.1285 | MassSpecGymID0104445 | C11H16N2O2 | QCHFTSOMWOSFHM | CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C | train |
[M+H]+ | 20 | Orbitrap | [
0.03528876,
0.0346189,
0.04163691,
0.0069076300000000005,
0.03241686,
0.00643922,
0.02626209,
0.00571059,
0.00678873,
0.01242081,
0.006897759999999999,
0.0345709,
0.03545297,
0.01042067,
0.02274816,
0.27342429,
0.0076304300000000005,
0.28417607,
0.030825900000000003,
0.00835188... | [
70.04,
99.044,
113.0598,
120.081,
123.0241,
125.0957,
126.0218,
137.1325,
162.078,
193.0858,
194.0891,
218.0723,
251.0092,
257.9993,
258.0238,
263.0093,
272.0546,
291.0041,
296.0654,
298.0688,
306.0511,
334.047,
352.0572,
360.0367,
361.0289,
362.0522,
363.0249,
... | 449.0845 | MassSpecGymID0078253 | C20H18ClFN4O3S | TZYAOSFLCQVQJN | N[C@@H](CS[C@@](Cn1cncn1)(C(=O)c1ccccc1Cl)c1ccc(F)cc1)C(=O)O | train |
[M+H]+ | 60 | Orbitrap | [
0.00194,
0.10491,
0.0042699999999999995,
0.00295,
0.01016,
0.01853,
0.00123,
0.00178,
0.00166,
0.00184,
0.2953,
0.00769,
0.00736,
0.00268,
0.00555,
0.17699,
0.0051,
0.00369,
0.00133,
0.02932,
0.01443,
0.00193,
0.00252,
0.00415,
0.29096,
0.007039999999999999,
0.005... | [
43.022598,
43.028915,
43.031113,
43.032097,
44.049305,
46.064934,
60.055328,
61.010365,
62.018093,
68.019226,
68.023949,
68.028442,
68.030525,
68.032585,
70.039612,
71.060005,
71.064537,
71.066978,
77.038887,
79.053841,
85.050476,
86.070885,
88.08654,
95.048698,
96.05... | 287.19787 | MassSpecGymID0216078 | C15H22N6 | ROQZTGBLFYFSNM | CCNc1nc(NCC)nc(Nc2cc(C)cc(C)c2)n1 | train |
[M+H]+ | 40 | QTOF | [
0.01455455,
0.61441441,
0.026676679999999998,
0.01645646,
0.01132132,
0.053163159999999994,
1,
0.02575576,
0.025725730000000002,
0.014594590000000001,
0.84126126,
0.03362362
] | [
51.0241,
77.0394,
77.1153,
79.0549,
91.055,
102.0469,
103.0547,
103.1427,
105.0698,
115.0546,
131.0492,
131.1482
] | 245.1172 | MassSpecGymID0122693 | C15H16O3 | MBRLOUHOWLUMFF | COc1ccc2ccc(=O)oc2c1CC=C(C)C | train |
[M+H]+ | 10 | QTOF | [
0.02,
0.016,
0.016,
0.019,
0.026000000000000002,
0.086,
0.033,
0.033,
0.04,
0.028999999999999998,
0.023,
0.017,
0.034,
0.121,
0.024,
0.025,
0.023,
0.033,
0.013999999999999999,
0.016,
1
] | [
58.88437,
127.008,
127.04036,
127.05446,
289.06494,
291.07544,
291.09021,
291.10239,
301.06122,
303.08728,
404.16635,
409.07922,
411.11557,
427.10599,
428.10355,
429.10464,
544.09979,
578.14172,
578.95447,
579.10175,
579.15509
] | 579.149703 | MassSpecGymID0113396 | C30H26O12 | XFZJEEAOWLFHDH | Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 | train |
[M+H]+ | 45 | Orbitrap | [
0.00439,
0.01509,
0.03963,
0.01935,
0.00394,
0.00657,
0.005659999999999999,
0.00301,
0.14226,
0.005809999999999999,
0.0143,
0.0039700000000000004,
0.00316,
0.05043,
0.03101,
0.0097,
0.00844,
0.00732,
0.00782,
0.0066,
1,
0.00603,
0.0067800000000000004,
0.00927,
0.00661... | [
42.033802,
58.065025,
84.080612,
86.071083,
143.060089,
211.097839,
236.092773,
244.056931,
244.086777,
246.102295,
261.113098,
270.1026,
271.098724,
286.108704,
287.128937,
303.13504,
312.123627,
315.134552,
327.13504,
329.059387,
329.150604,
329.223785,
329.242523,
33... | 386.20877 | MassSpecGymID0216187 | C22H23N7 | ZMKWEGYJYLEUQV | CN1CCN(c2nc(Nc3ccccc3)c3cnn(-c4ccccc4)c3n2)CC1 | train |
[M+H]+ | 20 | Orbitrap | [
0.00201,
0.00178,
0.00598,
0.0012900000000000001,
0.01498,
0.00197,
0.00136,
0.0023499999999999997,
0.00773,
0.00532,
1,
0.00488,
0.006889999999999999,
0.0023499999999999997,
0.00121
] | [
83.286591,
83.293098,
135.080566,
155.076843,
199.08696,
318.13678,
331.147766,
333.039551,
333.065979,
333.085815,
333.1604,
333.235565,
333.254028,
333.281738,
333.306885
] | 333.15975 | MassSpecGymID0224223 | C21H20N2O2 | JRVSFZKYQCETAH | COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1 | train |
[M+H]+ | 140 | QTOF | [
0.25725725725725723,
0.24724724724724725,
0.11811811811811812,
0.3003003003003003,
0.06406406406406406,
0.2902902902902903,
0.23623623623623624,
0.0960960960960961,
0.11811811811811812,
0.08508508508508508,
0.05305305305305305,
0.05305305305305305,
0.08508508508508508,
0.05305305305305305,... | [
74.0178,
75.0252,
76.033,
77.041,
86.0167,
98.0164,
99.0235,
100.0311,
101.0399,
102.0466,
110.0192,
122.013,
123.0241,
124.0284,
125.039,
126.0482,
139.0526,
149.0374,
150.0462,
151.0551,
152.0606,
175.0406,
176.0499,
177.0596,
178.0659
] | 296.024 | MassSpecGymID0037690 | C14H11Cl2NO2 | DCOPUUMXTXDBNB | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | train |
[M+H]+ | 75 | Orbitrap | [
0.0890890890890891,
0.13313313313313313,
0.04004004004004004,
0.018018018018018018,
0.4394394394394394,
0.25325325325325326,
0.01701701701701702,
1,
0.12012012012012012,
0.05905905905905906,
0.1781781781781782,
0.02902902902902903,
0.06006006006006006,
0.01701701701701702,
0.020020020020... | [
53.0386,
57.0335,
77.0385,
79.0542,
91.0542,
95.0491,
103.0543,
105.0336,
105.0698,
115.0542,
117.0699,
128.0621,
129.0698,
141.0698,
145.0648,
165.0699,
167.0856,
178.0777,
191.0854,
194.0727,
203.0855,
204.0934,
217.1011,
218.109
] | 310.2165 | MassSpecGymID0037203 | C21H27NO | USSIQXCVUWKGNF | CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 | train |
[M+H]+ | 80 | Orbitrap | [
0.17666287,
0.7488685099999999,
0.34898418,
0.23742792000000001,
1
] | [
71.0493,
95.0859,
112.1126,
128.0712,
130.1232
] | 230.1751 | MassSpecGymID0035088 | C12H23NO3 | QLHULAHOXSSASE | CCC(C)OC(=O)N1CCCCC1CCO | train |
[M+H]+ | 60 | Orbitrap | [
0.0174,
0.02226,
0.02595,
0.02054,
0.18478000000000003,
1,
0.06351,
0.08126,
0.04654,
0.07731,
0.07965,
0.07876,
0.05346,
0.12233000000000001,
0.09119,
0.027559999999999998,
0.02564,
0.0576,
0.03023,
0.02017,
0.0227,
0.02916,
0.0735,
0.050890000000000005,
0.0206400000... | [
53.002033,
55.017715,
55.054081,
57.033371,
65.038353,
67.053978,
79.05394,
81.069672,
85.028168,
91.054047,
93.069702,
95.048836,
95.085213,
105.069611,
107.085213,
109.100807,
117.069664,
119.085312,
121.064514,
121.101006,
128.061935,
129.06987,
131.085419,
133.10093... | 471.27411 | MassSpecGymID0193860 | C28H38O6 | DBRXOUCRJQVYJQ | CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 | train |
[M+H]+ | 30 | Orbitrap | [
0.55110192,
0.04156192,
0.60808237,
1,
0.03803234,
0.04357732
] | [
60.044659,
88.037979,
88.039452,
106.050018,
299.178619,
299.19104
] | 106.04987 | MassSpecGymID0094071 | C3H7NO3 | MTCFGRXMJLQNBG | NC(CO)C(=O)O | train |
[M+H]+ | 20 | Orbitrap | [
0.00158,
0.00228,
0.00486,
0.0028199999999999996,
0.00191,
0.00181,
0.0012,
0.00737,
0.00594,
0.0023799999999999997,
0.0025800000000000003,
0.00301,
0.0035099999999999997,
0.00647,
0.00586,
1,
0.00468,
0.0069,
0.0027,
0.00496,
0.0013800000000000002,
0.0032500000000000003,
... | [
58.520618,
58.524338,
91.055824,
104.052437,
120.080589,
147.054886,
148.059021,
163.122818,
164.126068,
189.102051,
190.105667,
217.097107,
218.100449,
234.036087,
234.047272,
234.091324,
234.134064,
234.147049,
234.162781,
235.09462,
244.10849,
245.111267,
309.178497,
... | 383.14239 | MassSpecGymID0218968 | C21H22N2O3S | QLDJQFPSPVIJQG | CSCC[C@H](NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1)C(=O)O | train |
[M+H]+ | 30 | Orbitrap | [
0.71658,
1,
0.2676,
0.5177900000000001,
0.31184999999999996
] | [
114.091171,
132.101837,
219.088394,
237.098846,
312.169373
] | 312.16663 | MassSpecGymID0181526 | C13H21N5O4 | DSFGXPJYDCSWTA | CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | train |
[M+H]+ | 40 | QTOF | [
0.00987416,
0.01951869,
0.00630569,
0.0073941400000000004,
0.01358501,
0.00693947,
0.00621383,
0.00588776,
0.01200055,
0.007357399999999999,
0.00516671,
0.00584183,
0.03474327,
0.03591439,
0.00561679,
0.00617709,
0.005433090000000001,
0.07657757,
0.01871957,
0.11360338,
0.013... | [
178.0286,
179.0365,
180.0435,
192.045,
193.0399,
194.024,
194.0469,
194.0588,
199.0488,
202.0651,
203.0604,
204.0444,
205.0397,
205.0764,
206.0449,
217.0399,
218.0561,
219.0556,
220.062,
221.0712,
222.0744,
233.0717,
234.0777,
241.0962,
244.0772,
245.0717,
247.086... | 362.1511 | MassSpecGymID0036680 | C18H20FN3O4 | GSDSWSVVBLHKDQ | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | train |
[M+H]+ | 16.444324 | Orbitrap | [
0.023023023023023025,
0.07107107107107107,
1,
0.6046046046046046,
0.01001001001001001,
0.015015015015015015,
0.01901901901901902,
0.009009009009009009,
0.04004004004004004,
0.044044044044044044
] | [
106.029,
156.0771,
182.0564,
213.0333,
230.0595,
256.0393,
259.083,
304.1411,
366.0505,
411.1083
] | 411.1081 | MassSpecGymID0022428 | C15H18N6O6S | RTCOGUMHFFWOJV | COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1 | train |
[M+H]+ | 12.045019 | Orbitrap | [
0.00665076,
1,
0.03317763
] | [
82.0524,
128.0455,
172.0718
] | 172.0717 | MassSpecGymID0046158 | C6H9N3O3 | VAOCPAMSLUNLGC | Cc1ncc([N+](=O)[O-])n1CCO | train |
[M+H]+ | 20 | Orbitrap | [
0.11631,
0.44884999999999997,
0.12546,
0.24978999999999998,
0.14789,
0.15863,
0.6458400000000001,
0.83824,
0.1182,
0.24636,
1
] | [
113.095932,
179.143082,
219.138321,
303.196075,
329.211487,
339.196716,
357.206177,
371.222046,
375.215729,
441.300781,
459.310577
] | 495.33163 | MassSpecGymID0160419 | C28H46O7 | IJRBORPEVKCEQD | C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)C(C)(C)O | train |
[M+H]+ | 40 | QTOF | [
0.0177,
0.0479,
0.0235,
0.0626,
0.023,
0.0351,
0.061500000000000006,
0.025699999999999997,
0.0269,
1,
0.0321,
0.8764,
0.0331,
0.0206,
0.0212,
0.0305,
0.0604,
0.04769999999999999,
0.0338,
0.1017,
0.0175
] | [
28.0157,
39.0223,
41.0379,
42.0329,
43.0164,
43.0401,
53.0372,
54.033,
54.9479,
55.0541,
55.0866,
56.0492,
56.0805,
56.0921,
65.0401,
67.0413,
74.0237,
80.0484,
81.0507,
82.0651,
83.0471
] | 163.108226 | MassSpecGymID0133279 | C6H14N2O3 | YSMODUONRAFBET | NCC(O)CCC(N)C(=O)O | train |
[M+H]+ | 20 | Orbitrap | [
0.3034,
0.57577,
1
] | [
243.148773,
273.159576,
392.233154
] | 392.23325 | MassSpecGymID0211295 | C24H29N3O2 | MBZWHOLGQRHGNG | Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1 | train |
[M+H]+ | 60 | Orbitrap | [
0.00496,
0.00555,
0.01608,
0.02168,
0.10079,
0.01659,
0.02106,
0.00807,
0.1837,
0.02194,
0.02624,
0.03789,
0.006790000000000001,
0.00456,
0.00843,
0.00756,
0.00461,
0.0076100000000000004,
0.005560000000000001,
0.00728,
0.00887,
0.0043,
0.00447,
0.00466,
0.00453,
0.0... | [
41.038681,
42.033897,
45.033508,
55.054214,
68.049377,
70.065025,
72.080658,
84.080681,
96.080742,
98.059959,
98.096375,
116.049507,
117.069893,
124.075195,
128.10704,
132.044403,
139.08667,
142.086594,
144.044159,
144.080536,
145.064606,
145.088806,
149.05127,
157.0523... | 356.19687 | MassSpecGymID0206921 | C20H25N3O3 | OVOGCZNXCVJYGC | COc1ccc2c(C)cc(N3CCOC(C(=O)N4CCCC4)C3)nc2c1 | train |
[M+H]+ | 30 | Orbitrap | [
0.0016425600000000002,
0.0020604,
0.00195262,
0.01396846,
0.0032204700000000005,
0.02763045,
0.00292412,
0.00272384,
0.00258268,
0.0077231700000000006,
0.00204381,
0.00246251,
0.01300426,
0.00157672,
0.00327293,
0.0024837799999999997,
0.02418934,
0.005016509999999999,
0.027188530... | [
67.0179,
68.9972,
76.0182,
79.0178,
88.9788,
93.0208,
94.0287,
95.0129,
96.008,
120.0081,
121.0648,
132.018,
140.0494,
149.0156,
158.0402,
164.9912,
166.9871,
174.0103,
175.0184,
178.9867,
182.0335,
187.0428,
189.0386,
191.013,
193.0024,
193.9978,
194.9819,
197.... | 362.0401 | MassSpecGymID0069246 | C15H11ClF3NO4 | OQMBBFQZGJFLBU | CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] | train |
[M+H]+ | 20 | Orbitrap | [
0.00803,
0.03754,
0.0076100000000000004,
0.00731,
1,
0.006690000000000001
] | [
254.116577,
269.139374,
296.162415,
311.100708,
311.186493,
311.27066
] | 311.18664 | MassSpecGymID0207985 | C18H22N4O | OUMVMRXDZHUBIK | COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 | train |
[M+H]+ | 45 | Orbitrap | [
0.00628916,
0.00434462,
0.0013636999999999998,
0.00132289,
0.09669435,
0.00858701,
0.0035270699999999998,
0.00983324,
1
] | [
53.0386,
54.0338,
63.0228,
68.0131,
80.0494,
81.0335,
90.0338,
108.0444,
136.0505
] | 136.0505 | MassSpecGymID0027224 | C6H5N3O | JMTMSDXUXJISAY | Oc1cccc2n[nH]nc12 | train |
[M+H]+ | 10 | QTOF | [
0.019,
0.017,
0.11599999999999999,
0.022000000000000002,
0.018000000000000002,
0.042,
0.013999999999999999,
0.26,
0.042,
0.031,
0.013000000000000001,
0.022000000000000002,
0.016,
0.028999999999999998,
0.053,
0.013000000000000001,
0.038,
0.013000000000000001,
0.028999999999999998,... | [
271.05911,
283.04074,
283.06201,
284.06091,
284.07022,
295.05783,
309.07236,
313.07367,
314.0686,
314.08621,
323.08163,
323.09607,
325.06882,
337.06256,
337.07455,
338.06705,
351.08954,
352.08954,
367.07376,
367.08759,
379.0806,
380.08978,
397.08832,
398.09048,
398.10... | 579.170832 | MassSpecGymID0095063 | C27H30O14 | LYGPBZVKGHHTIE | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O | train |
[M+H]+ | 30 | Orbitrap | [
0.03066,
0.03735,
0.12750999999999998,
1,
0.1013
] | [
213.054108,
231.065201,
347.091522,
365.102203,
421.165619
] | 421.16456 | MassSpecGymID0158419 | C25H24O6 | ZSSVYEUXLNVQMH | CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4O)c(=O)c3c1O)C=CC(C)(C)O2 | train |
[M+H]+ | 30 | Orbitrap | [
0.54975202,
0.0025034600000000003,
0.0022786300000000002,
0.00314504,
0.0030154500000000002,
1,
0.04951126,
0.00194785
] | [
95.0128,
146.0967,
198.0919,
206.1175,
215.0943,
242.1177,
270.1126,
302.1391
] | 302.1387 | MassSpecGymID0073359 | C17H19NO4 | CIEXPHRYOLIQQD | COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C | train |
[M+H]+ | 120 | Orbitrap | [
0.00302156,
0.014934639999999999,
0.00134318,
0.0038400099999999996,
0.02997344,
0.03184249,
0.038151410000000004,
0.03489773,
0.05207123,
1,
0.15123323,
0.00462251,
0.0050973400000000006,
0.00472473,
0.01203274,
0.0035643399999999996,
0.0029433799999999998,
0.23613800999999998,
... | [
50.9995,
53.0022,
53.0386,
53.9974,
55.0543,
56.9889,
57.0699,
59.0045,
61.0202,
62.9995,
64.0073,
64.9787,
65.0151,
67.9892,
73.0202,
74.9994,
75.0359,
77.0151,
78.0229,
78.9943,
79.0307,
81.01,
85.0202,
87.0359,
89.0514,
90.0229,
91.0308,
92.0386,
93.0101,
... | 219.1872 | MassSpecGymID0049627 | C12H27OP | MNZAKDODWSQONA | CCCCP(=O)(CCCC)CCCC | train |
[M+H]+ | 60 | Orbitrap | [
0.04999732,
0.0040837600000000005,
0.00255767,
0.00144486,
0.0039326100000000004,
1,
0.0048145,
0.00128075,
0.00104498,
0.06348743,
0.02219604,
0.00114727,
0.00221453,
0.00276229,
0.020192,
0.00575892,
0.18762911,
0.0040376299999999995,
0.00193416,
0.00277847,
0.4951656100000... | [
58.0652,
89.0386,
92.0495,
104.0619,
116.0496,
117.0573,
118.0651,
120.0447,
120.0807,
125.0153,
134.06,
134.0973,
137.0119,
141.034,
144.0556,
147.0916,
152.0262,
153.0214,
154.0418,
161.1076,
197.0841
] | 197.084 | MassSpecGymID0089765 | C10H13ClN2 | STUSTWKEFDQFFZ | Cc1cc(Cl)ccc1N=CN(C)C | train |
[M+H]+ | 6 | QTOF | [
0.035035035035035036,
0.06306306306306306,
0.037037037037037035,
0.0890890890890891,
0.06106106106106106,
0.8208208208208209,
0.12512512512512514,
1,
0.05405405405405406,
0.12912912912912913,
0.035035035035035036,
0.035035035035035036,
0.07007007007007007,
0.03003003003003003,
0.04404404... | [
53.03599,
65.02556,
68.99738,
77.04069,
81.01859,
81.03314,
89.03452,
91.05499,
92.05334,
92.05868,
95.04729,
95.0516,
101.03784,
104.06301,
106.61042,
107.05326,
109.02163,
109.02745,
109.03471,
109.07528,
110.03203,
115.0553,
115.54015,
116.05617,
118.03823,
119.0... | 257.080835 | MassSpecGymID0109685 | C15H12O4 | DXDRHHKMWQZJHT | O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O | train |
[M+H]+ | 75 | Orbitrap | [
0.00916606,
0.00968074,
0.0031007499999999998,
1,
0.00249088,
0.049592790000000005,
0.00163794,
0.024983309999999998,
0.01107179,
0.01794343,
0.00102027
] | [
53.0386,
56.0131,
65.0385,
72.0443,
77.0385,
92.0495,
94.065,
95.0491,
105.0448,
120.0444,
165.1021
] | 165.1022 | MassSpecGymID0180095 | C9H12N2O | VGDKCRMZIWPMPW | CCC(=O)Nc1cccc(N)c1 | train |
[M+H]+ | 45 | Orbitrap | [
0.007007007007007007,
0.008008008008008008,
0.01001001001001001,
0.06006006006006006,
0.013013013013013013,
0.01001001001001001,
0.11511511511511512,
0.007007007007007007,
0.007007007007007007,
0.01701701701701702,
0.1031031031031031,
0.007007007007007007,
0.021021021021021023,
0.058058058... | [
57.0698,
80.0494,
81.0448,
86.0601,
91.0291,
93.0448,
95.0604,
105.0335,
105.0447,
107.0604,
108.0682,
109.0396,
118.0399,
119.0479,
120.0446,
120.0556,
121.0759,
122.0713,
132.0559,
132.0681,
133.0635,
134.0713,
136.0506,
137.071,
145.0634,
150.0663,
153.0533,
... | 198.0873 | MassSpecGymID0083295 | C8H11N3O3 | GZGZVOLBULPDFD | Nc1ccc(NCCO)c([N+](=O)[O-])c1 | train |
[M+H]+ | 27.189513 | Orbitrap | [
0.01594766,
0.00234369,
0.0016905899999999998,
0.00118836,
0.2002334,
0.00745139,
0.039059170000000004,
0.48998705000000004,
0.08505746,
0.013714839999999999,
0.0048578300000000005,
0.52791307,
0.00228172,
0.07792199,
0.010969079999999999,
0.00726804,
0.04234504,
0.01691533,
1
] | [
68.0495,
130.0776,
131.0729,
131.0859,
132.0808,
145.0886,
146.0965,
147.1044,
148.1121,
159.1042,
160.1119,
174.0916,
188.1071,
189.1149,
190.1227,
204.1021,
206.1176,
252.0692,
270.0797
] | 302.1057 | MassSpecGymID0038080 | C13H19NO5S | RVSCDWJKJDBFRS | COCCN(C(=O)CS(=O)(=O)O)c1c(C)cccc1C | train |
[M+H]+ | 20 | Orbitrap | [
0.02666,
0.01615,
1,
0.23677,
0.09,
0.02558
] | [
44.049389,
154.085938,
206.073563,
208.133759,
248.165222,
413.200745
] | 413.19903 | MassSpecGymID0233309 | C24H29ClN2O2 | XLZHXAXXJVKTFM | CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1 | train |
[M+H]+ | 63.714768 | Orbitrap | [
0.04268342,
0.00302127,
0.00636519,
0.00922092,
0.01573619,
0.0216621,
0.04241417,
0.0078525,
0.21640155,
0.0377631,
0.02242684,
0.05964976,
0.03625527,
0.010694740000000001,
0.01897584,
0.035954269999999997,
0.02890023,
0.0085183,
0.024490579999999998,
0.009705169999999999,
... | [
55.0541,
67.0415,
67.0542,
68.0493,
77.0385,
79.0542,
80.0494,
82.0651,
83.0491,
91.0542,
92.0495,
93.0698,
94.065,
95.0727,
96.0808,
103.0541,
105.0572,
106.0649,
108.0807,
110.0602,
110.0964,
118.0651,
119.0728,
120.0807,
121.0885,
122.0963,
138.0912,
156.1018... | 398.2173 | MassSpecGymID0100555 | C20H31NO7 | HRSGCYGUWHGOPY | C/C=C(/C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12 | train |
[M+H]+ | 10 | Orbitrap | [
0.015015015015015015,
0.43043043043043044,
1,
0.012012012012012012,
0.01901901901901902
] | [
86.09481,
86.096375,
132.101929,
299.205261,
299.225098
] | 132.10191 | MassSpecGymID0094150 | C6H13NO2 | ROHFNLRQFUQHCH | CC(C)CC(N)C(=O)O | train |
[M+H]+ | 60 | Orbitrap | [
0.00240353,
0.00481198,
0.0016026699999999998,
0.00596614,
0.050379560000000004,
0.02841392,
0.0040459400000000005,
0.5514468,
0.00476636,
0.05232494,
0.06907568,
0.00370987,
0.6926855399999999,
0.01510773,
0.0296535,
0.06951809,
0.21042812000000002,
0.26066757,
0.07543355,
0.0... | [
58.0652,
65.0386,
67.0543,
69.0699,
70.0651,
72.0807,
79.0543,
91.0542,
103.0543,
105.0699,
115.0542,
116.062,
117.0699,
119.0854,
128.062,
129.0698,
131.0856,
141.0698,
143.0856,
153.0699,
154.0778,
155.061,
155.0855,
156.0934,
165.0699,
167.0855,
169.1012,
176... | 278.1903 | MassSpecGymID0028712 | C20H23N | QSLMDECMDJKHMQ | CNCCCC12CCC(c3ccccc31)c1ccccc12 | train |
[M+H]+ | 75 | Orbitrap | [
0.013013013013013013,
0.003003003003003003,
0.004004004004004004,
0.15315315315315314,
1,
0.01001001001001001,
0.12112112112112113,
0.02902902902902903,
0.004004004004004004,
0.012012012012012012,
0.008008008008008008,
0.14914914914914915,
0.06706706706706707,
0.11811811811811812,
0.0160... | [
53.0022,
53.9975,
65.0385,
68.0495,
69.0335,
79.0542,
91.0543,
93.0574,
93.07,
96.0808,
105.0699,
106.0652,
107.073,
108.0808,
109.0649,
116.0495,
117.0573,
117.0699,
118.0652,
119.0605,
119.073,
120.0808,
121.0887,
130.0652,
132.0444,
132.0808,
134.0601,
134.09... | 204.1383 | MassSpecGymID0058237 | C13H17NO | DNTGGZPQPQTDQF | CC=CC(=O)N(CC)c1ccccc1C | train |
[M+H]+ | 60 | Orbitrap | [
0.0046300000000000004,
0.00884,
0.00483,
0.011559999999999999,
0.0024,
0.01718,
0.01168,
0.0818,
0.01118,
0.00359,
0.00443,
0.09457,
0.04948,
1,
0.016040000000000002,
0.013839999999999998,
0.0085,
0.0038900000000000002,
0.013680000000000001,
0.005,
0.00316,
0.01008,
0.017... | [
55.053921,
82.06469,
91.053802,
97.010162,
103.053612,
115.05378,
117.057014,
117.06942,
118.064606,
127.054031,
128.04892,
132.080307,
143.072556,
144.080292,
144.092178,
144.100906,
144.106567,
144.114716,
145.06427,
145.084,
146.05954,
146.95639,
155.059845
] | 425.0658 | MassSpecGymID0218517 | C18H20N2O4S3 | XJYDYODGOSSMPJ | O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1 | train |
[M+H]+ | 30 | Orbitrap | [
0.0023699999999999997,
0.00293,
0.002,
0.00718,
0.00407,
1,
0.00641,
0.006710000000000001,
0.00227,
0.005350000000000001,
0.00218,
0.01094,
0.0022,
0.0027900000000000004
] | [
41.26445,
122.03611,
150.031677,
165.021729,
165.029205,
165.054733,
165.080704,
165.087433,
165.097229,
215.070831,
216.079285,
233.081589,
379.118958,
397.129242
] | 397.12818 | MassSpecGymID0185634 | C22H20O7 | VRWFEVIVOZKBJA | C/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3OC)C(=O)C2=CO1 | train |
[M+H]+ | 40 | QTOF | [
0.06469604000000001,
0.025655329999999997,
0.02035694,
0.01589515,
0.01505856,
0.01868377,
0.66731735,
0.01812605,
0.06413832,
0.06692694,
0.030953710000000002,
0.08365866999999999,
0.07668712,
1,
0.02760736,
0.11572782999999999,
0.03151143,
0.06162856,
0.01561629,
0.1073619599... | [
39.0221,
40.0169,
40.0184,
41.0206,
41.0375,
50.0145,
51.0227,
52.018,
53.0378,
65.0388,
66.0465,
67.029,
68.0323,
77.0386,
78.0452,
79.0541,
95.0427,
103.0541,
105.0705,
106.0651
] | 122.09643 | MassSpecGymID0068063 | C8H11N | UFFBMTHBGFGIHF | Cc1cccc(C)c1N | train |
[M+H]+ | 20 | Orbitrap | [
0.11377000000000001,
0.06347,
0.16725,
0.14182,
0.08918,
0.12,
0.14457,
1,
0.5937,
0.09313
] | [
79.020874,
81.06955,
159.116562,
291.210144,
295.169647,
309.222748,
319.206421,
337.216614,
355.227417,
373.239227
] | 373.23734 | MassSpecGymID0194229 | C23H32O4 | ZICGJBPBLVXOBM | C[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | train |
[M+H]+ | 22.477112 | Orbitrap | [
0.00838803,
0.0063396799999999994,
0.03883538,
0.0016990199999999999,
0.0942229,
0.023682400000000003,
0.06807754,
0.05619407,
0.045590219999999994,
0.007863440000000001,
0.00536547,
0.00532991,
1,
0.27224354,
0.16374977000000002,
0.0096251,
0.14220788,
0.01326722,
0.0257539
] | [
95.0603,
107.0603,
108.0445,
116.0577,
118.0652,
122.0713,
124.0869,
134.06,
136.0758,
150.0547,
156.0112,
162.0662,
186.0334,
198.022,
204.0438,
241.1451,
255.1239,
279.0906,
303.0912
] | 321.1016 | MassSpecGymID0022668 | C14H16N4O3S | LJKAKWDUZRJNPJ | CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 | train |
[M+H]+ | 29.61467 | Orbitrap | [
0.01203338,
0.00133162,
0.01227503,
0.006832540000000001,
0.00136571,
0.00136519,
0.00561427,
0.00310975,
0.16265699,
0.0094574,
0.0012541,
0.00128244,
0.02397018,
0.0026294,
0.00124898,
0.04660784,
0.00228584,
0.0025635000000000002,
0.02581202,
0.08577451999999999,
0.0025098... | [
91.0543,
115.0548,
117.0698,
123.0263,
135.0259,
137.0417,
141.0698,
142.0776,
147.0262,
173.0419,
178.0773,
179.0851,
191.0855,
192.0932,
205.1013,
209.042,
210.0498,
211.0571,
217.1012,
218.109,
221.0413,
222.05,
223.0577,
225.0731,
236.0653,
249.0737,
251.0889,... | 296.1467 | MassSpecGymID0085780 | C19H21NS | PHTUQLWOUWZIMZ | CN(C)CCC=C1c2ccccc2CSc2ccccc21 | train |
[M+H]+ | 15 | Orbitrap | [
0.03803803803803804,
0.25425425425425424,
0.007007007007007007,
0.018018018018018018,
0.008008008008008008,
0.08808808808808809,
0.009009009009009009,
0.11411411411411411,
0.7647647647647647,
0.005005005005005005,
1,
0.4794794794794795,
0.3933933933933934,
0.01001001001001001,
0.76076076... | [
56.0495,
84.0556,
97.0634,
99.0551,
126.0106,
128.0261,
151.0185,
174.09,
175.0978,
194.0476,
209.0589,
210.0667,
212.0585,
226.0614,
256.0595
] | 256.0596 | MassSpecGymID0019335 | C9H10ClN5O2 | YWTYJOPNNQFBPC | O=[N+]([O-])/N=C1/NCCN1Cc1ccc(Cl)nc1 | train |
[M+H]+ | 10 | QTOF | [
0.011921919999999999,
0.064004,
0.02251251,
0.012432430000000001,
0.03794795,
0.04535536,
0.08011011,
0.0136036,
0.0656957,
0.06606607,
0.01271271,
0.10953953999999999,
0.02074074,
0.022962959999999998,
0.013853850000000001,
0.02187187,
0.07933934,
0.015315319999999999,
0.0227527... | [
107.0852,
125.059,
139.0748,
151.0754,
153.0539,
159.0794,
165.0544,
167.0688,
179.0695,
185.0799,
187.0751,
191.1026,
193.0848,
205.0844,
211.0964,
217.085,
219.1002,
223.0634,
231.1003,
283.1298,
293.1121,
311.126,
317.137,
321.1106,
325.1423,
330.1092,
339.1211... | 403.173 | MassSpecGymID0160777 | C22H26O7 | HUPGTAGQEXENPN | C=CC[C@]12C[C@@H](OC)C(=O)C(OC)=C1O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C | train |
[M+H]+ | 64.23549 | Orbitrap | [
0.006006006006006006,
0.002002002002002002,
0.001001001001001001,
0.013013013013013013,
0.008008008008008008,
0.14714714714714713,
0.04704704704704705,
0.001001001001001001,
1,
0.001001001001001001,
0.028028028028028028
] | [
125.1073,
140.1308,
144.1019,
172.1206,
180.0809,
187.1442,
212.0529,
220.112,
229.191,
230.1939,
254.0998
] | 428.2366 | MassSpecGymID0083424 | C24H33N3O2S | MSYUMPGNGDNTIQ | CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21 | train |
[M+H]+ | 6 | QTOF | [
0.1041041041041041,
0.06506506506506507,
0.04504504504504504,
0.16216216216216217,
0.05005005005005005,
0.04004004004004004,
0.04004004004004004,
0.037037037037037035,
0.13213213213213212,
0.05205205205205205,
0.03003003003003003,
0.042042042042042045,
0.03003003003003003,
0.20920920920920... | [
295.05777,
295.0679,
307.06329,
325.06671,
326.08325,
337.05133,
337.07513,
338.08786,
349.07037,
351.07861,
355.07867,
365.10446,
375.08832,
379.08057,
391.07858,
403.08884,
409.08838,
410.1044,
421.08856,
427.08771,
427.11346,
439.10416,
445.10403,
457.10818,
457.12... | 595.165747 | MassSpecGymID0120767 | C27H30O15 | FIAAVMJLAGNUKW | O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 | train |
[M+H]+ | 6 | QTOF | [
0.07607607607607608,
0.15415415415415415,
0.08008008008008008,
0.12512512512512514,
0.07407407407407407,
0.10810810810810811,
0.0990990990990991,
0.08608608608608609,
0.06106106106106106,
0.06806806806806807,
0.08808808808808809,
0.06906906906906907,
0.15615615615615616,
0.0700700700700700... | [
193.04745,
217.0486,
251.09459,
259.05853,
259.06833,
283.06183,
301.07281,
341.10126,
343.07312,
359.10706,
365.09698,
367.0733,
383.10596,
405.08749,
407.11307,
429.08521,
431.12314,
449.11511,
511.11462,
529.14252,
530.10724,
547.13757,
548.13049,
565.15381,
571.13... | 771.1978 | MassSpecGymID0129766 | C33H38O21 | MKNZYNHECYGLOH | O=C(O)C1OC(Oc2ccc(-c3oc4cc(O)c(C5OC(CO)C(O)C(O)C5O)c(O)c4c(=O)c3C3OC(CO)C(O)C(O)C3O)cc2)C(O)C(O)C1O | train |
[M+H]+ | 6.902748 | Orbitrap | [
0.006,
0.083,
0.015,
0.024,
0.009000000000000001,
0.021,
1,
0.031,
0.43700000000000006
] | [
70.06529,
95.04915,
97.07628,
98.09626,
110.06017,
111.09169,
121.02845,
122.03175,
138.05501
] | 138.054955 | MassSpecGymID0058886 | C7H7NO2 | SKZKKFZAGNVIMN | NC(=O)c1ccccc1O | train |
[M+H]+ | 10 | QTOF | [
0.21895425,
1
] | [
105.0318,
295.1423
] | 295.1441 | MassSpecGymID0144308 | C18H18N2O2 | HODDQHCNQOBZKP | O=C(c1ccccc1)N1CC2CC(C1)c1cccc(=O)n1C2 | train |
[M+H]+ | 82.185072 | Orbitrap | [
0.015015015015015015,
0.01701701701701702,
0.2082082082082082,
0.016016016016016016,
0.02902902902902903,
0.021021021021021023,
0.11411411411411411,
0.37037037037037035,
0.2772772772772773,
1,
0.5915915915915916,
0.25925925925925924,
0.09509509509509509,
0.037037037037037035,
0.035035035... | [
58.065,
65.0385,
67.0542,
69.0699,
70.065,
72.0807,
77.0386,
79.0542,
81.0698,
84.0807,
91.0542,
93.0698,
95.0855,
103.0542,
105.0448,
105.0698,
107.0855,
109.1012,
115.0543,
116.062,
117.0698,
118.0776,
119.0855,
121.1009,
128.062,
129.0698,
130.0776,
131.0854,... | 357.3264 | MassSpecGymID0099247 | C24H40N2 | GPLGAQQQNWMVMM | C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C | train |
[M+H]+ | 7.052731 | Orbitrap | [
0.005,
0.105,
1
] | [
69.03355,
126.03126,
141.05467
] | 141.05462 | MassSpecGymID0175626 | C7H8O3 | YIKYNHJUKRTCJL | CCc1occc(=O)c1O | train |
[M+H]+ | 17.60706 | Orbitrap | [
0.001001001001001001,
0.004004004004004004,
0.01001001001001001,
0.002002002002002002,
0.021021021021021023,
0.042042042042042045,
0.09109109109109109,
0.01001001001001001,
0.004004004004004004,
0.009009009009009009,
0.06506506506506507,
0.003003003003003003,
0.001001001001001001,
0.038038... | [
91.0544,
103.0543,
105.0699,
109.0648,
115.0543,
117.0574,
120.0808,
130.0652,
131.0493,
131.073,
132.0809,
133.0522,
134.06,
148.0758,
176.0707
] | 176.0706 | MassSpecGymID0017166 | C10H9NO2 | GLNDAGDHSLMOKX | Cc1cc(=O)oc2cc(N)ccc12 | train |
[M+H]+ | 70 | QTOF | [
0.982982982982983,
0.015015015015015015,
0.013013013013013013,
0.011011011011011011,
1,
0.055055055055055056
] | [
51.0227,
65.0383,
74.0131,
75.023,
77.0383,
104.0491
] | 147.0917 | MassSpecGymID0051941 | C9H10N2 | BKCCAYLNRIRKDJ | c1ccc(C2=NCCN2)cc1 | train |
[M+H]+ | 40 | QTOF | [
0.037037037037037035,
0.13013013013013014,
0.03003003003003003,
0.3203203203203203,
1,
0.013013013013013013,
0.08808808808808809,
0.3433433433433433,
0.007007007007007007,
0.993993993993994,
0.022022022022022022,
0.018018018018018018,
0.04904904904904905,
0.024024024024024024,
0.14914914... | [
41.0381,
43.0538,
44.0492,
45.0333,
56.0495,
57.0337,
58.0653,
72.0808,
73.0282,
74.0602,
75.0443,
77.0386,
79.0542,
84.0806,
89.0387,
91.0542,
98.0963,
100.1119,
105.0698,
107.0492,
115.0541,
116.1069,
117.0693,
119.049,
119.0847,
121.0645,
133.0647,
145.0647,
... | 326.23259 | MassSpecGymID0015835 | C18H31NO4 | VHYCDWMUTMEGQY | CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 | train |
[M+H]+ | 45 | Orbitrap | [
0.00023157,
0.00034558,
0.00026779,
0.00027799,
0.00030077,
0.00035931,
0.00035039,
0.00026116,
0.00025184999999999997,
0.00200485,
0.00365716,
0.00024962000000000004,
0.00026817000000000003,
0.00025242,
0.01815462,
0.00024835,
0.0003055,
0.00024122,
0.00028518,
0.00031872,
0... | [
50.250508,
50.965577,
51.292808,
52.180096,
53.333836,
53.650201,
54.057976,
54.782256,
54.808566,
55.018179,
55.054494,
55.296543,
55.464692,
56.01256,
56.049729,
56.605853,
56.64632,
57.003236,
57.359909,
57.828707,
58.396732,
58.718107,
58.804678,
59.767826,
60.187... | 461.26059 | MassSpecGymID0157358 | C20H36N4O8 | VJQANBSDAGCDJE | CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O | train |
[M+H]+ | 45 | Orbitrap | [
0.00547,
0.00146,
0.00874,
0.0021,
0.00214,
0.00428,
0.0111,
0.00136,
0.00971,
0.00307,
0.00852,
0.0027400000000000002,
0.00228,
0.00116,
0.0027900000000000004,
0.06831999999999999,
0.00134,
0.01376,
0.01935,
0.00101,
0.029289999999999997,
0.00164,
0.031709999999999995,
... | [
43.029022,
45.987114,
46.99493,
47.994293,
47.998276,
51.022961,
53.038486,
56.964809,
61.010521,
62.009838,
62.013851,
62.018196,
62.989716,
63.017838,
63.021729,
63.997589,
64.001335,
64.996971,
65.000977,
77.033562,
77.038429,
78.491737,
79.021034,
80.020256,
80.02... | 121.07602 | MassSpecGymID0024026 | C7H8N2 | PXXJHWLDUBFPOL | N=C(N)c1ccccc1 | train |
[M+H]+ | 80 | QTOF | [
0.03303303303303303,
0.04104104104104104,
0.08408408408408409,
0.23523523523523523,
0.035035035035035036,
0.12512512512512514,
0.1091091091091091,
0.7827827827827828,
0.2922922922922923,
0.04804804804804805,
0.07207207207207207,
0.43743743743743746,
0.2922922922922923,
0.22822822822822822,... | [
27.0227,
41.0384,
45.0333,
48.9839,
50.015,
51.0228,
65.0386,
77.0385,
79.0542,
89.0386,
90.0464,
91.0542,
103.0542,
105.0698,
115.0542,
117.0572,
118.0651,
119.0729,
130.065,
131.0729,
132.0807,
144.0806
] | 312.1724 | MassSpecGymID0069578 | C17H26ClNO2 | YLPGTOIOYRQOHV | CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC | train |
[M+H]+ | 15 | Orbitrap | [
1,
0.5175175175175175
] | [
91.0543,
149.0234
] | 313.1434 | MassSpecGymID0068482 | C19H20O4 | IRIAEXORFWYRCZ | CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 | train |
[M+H]+ | 72.035352 | Orbitrap | [
0.00542868,
0.09279730000000001,
0.01869285,
0.01221557,
0.26938539,
0.01107777,
0.36998207,
0.01611558,
0.02612807,
0.11788696,
0.12235086,
0.0076701,
0.06500841,
0.00906837,
0.0632245,
0.005497220000000001,
0.9791395300000001,
0.0142951,
0.0130762,
0.02944765,
0.00628708000... | [
54.0337,
63.0228,
65.0384,
72.0807,
78.0338,
80.0495,
90.0339,
91.0417,
92.0495,
93.0573,
98.9996,
100.1123,
105.0448,
106.0291,
108.0444,
110.9996,
113.0027,
114.0105,
119.0602,
120.0444,
121.0524,
126.0105,
127.0183,
128.0261,
129.0102,
133.0395,
140.0137,
140... | 300.1473 | MassSpecGymID0041057 | C14H22ClN3O2 | TTWJBBZEZQICBI | CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC | train |
[M+H]+ | 60 | Orbitrap | [
0.00193,
0.00251,
0.00415,
0.0027500000000000003,
0.00265,
0.01195,
0.00563,
0.01554,
0.00411,
0.013879999999999998,
0.00266,
0.009260000000000001,
0.00417,
0.00976,
0.023969999999999998,
0.00641,
0.00409,
0.0030499999999999998,
0.00242,
0.00219,
0.08574999999999999,
0.0020... | [
55.755016,
103.053703,
115.053719,
118.06459,
123.091156,
130.064651,
131.048737,
132.056412,
132.080276,
144.056427,
144.079895,
146.059509,
159.043549,
159.091187,
160.051346,
167.025269,
170.059692,
188.069595,
192.080353,
193.087982,
195.020081,
221.083038,
223.014984... | 455.10044 | MassSpecGymID0216126 | C23H19ClN2O6 | XBPODIBQTQBLLU | Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12 | train |
[M+H]+ | 30 | Orbitrap | [
0.018018018018018018,
0.011011011011011011,
0.10810810810810811,
0.03303303303303303,
0.011011011011011011,
0.011011011011011011,
0.026026026026026026,
0.037037037037037035,
0.06806806806806807,
0.03403403403403404,
0.03903903903903904,
0.02902902902902903,
0.018018018018018018,
0.03203203... | [
67.0542,
79.0542,
81.0698,
83.0855,
85.0648,
91.054,
93.0698,
95.0855,
97.0648,
105.0699,
107.0855,
109.1011,
117.0698,
119.0854,
121.1011,
123.1168,
129.0698,
131.0855,
133.1011,
135.1168,
137.0961,
141.0695,
143.0855,
145.1012,
147.1168,
149.1325,
151.1117,
15... | 289.2162 | MassSpecGymID0055491 | C19H28O2 | FMGSKLZLMKYGDP | C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | train |
[M+H]+ | 20 | Orbitrap | [
0.00125,
0.042359999999999995,
0.0020399999999999997,
0.00756,
0.00754,
1,
0.0032500000000000003,
0.00699,
0.0028100000000000004,
0.00128,
0.018520000000000002,
0.00109,
0.00391,
0.03628,
0.00232,
0.0027,
0.0016200000000000001,
0.0084,
0.0010199999999999999
] | [
94.065796,
140.070923,
152.033325,
152.042007,
152.047775,
152.070816,
152.094025,
152.099991,
152.107956,
152.116364,
195.07695,
204.10582,
335.179504,
361.15863,
378.185425,
486.243103,
512.219116,
529.246948,
529.335327
] | 529.24792 | MassSpecGymID0229687 | C27H36N4O5S | LHGUZCKPFXXVPV | CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 | train |
[M+H]+ | 20 | QTOF | [
0.015015015015015015,
0.014014014014014014,
0.015015015015015015,
1,
0.03003003003003003,
0.08208208208208208,
0.013013013013013013
] | [
93.057301,
107.060375,
183.091675,
184.0995,
185.107325,
212.1308,
227.154275
] | 227.154275 | MassSpecGymID0034376 | C15H18N2 | OUBMGJOQLXMSNT | CC(C)Nc1ccc(Nc2ccccc2)cc1 | train |
[M+H]+ | 16.333452 | Orbitrap | [
0.06006006006006006,
0.004004004004004004,
0.3283283283283283,
0.003003003003003003,
0.003003003003003003,
0.008008008008008008,
0.005005005005005005,
0.01001001001001001,
0.024024024024024024,
1,
0.022022022022022022
] | [
91.0542,
93.0571,
94.0651,
103.0542,
104.0617,
117.0699,
119.0854,
120.0805,
121.0884,
136.1121,
147.0914
] | 136.1121 | MassSpecGymID0042708 | C9H13N | LRTFPLFDLJYEKT | CC(C)c1ccc(N)cc1 | train |
[M+H]+ | 30 | QTOF | [
0.114,
0.006,
1,
0.005,
0.09699999999999999
] | [
86.09643,
87.09924,
130.06477,
130.09734,
131.06828
] | 289.154669 | MassSpecGymID0169559 | C16H20N2O3 | HCZNPUHZYPPINM | CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O | train |
[M+H]+ | 40 | QTOF | [
0.05794543,
0.09727126999999999,
0.01990369,
1,
0.12102729,
0.1223114,
0.01717496
] | [
134.059,
148.0609,
163.0724,
191.0667,
192.0688,
324.1201,
325.121
] | 471.1735 | MassSpecGymID0034806 | C20H22N8O6 | HODZDDDNGRLGSI | CN(Cc1nc2c(N)nc(N)nc2[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | train |
[M+H]+ | 75 | Orbitrap | [
0.7435438600000001,
0.00223139,
0.57538338,
0.20725542,
0.11876766,
0.01845797,
0.70167805,
1,
0.00196634,
0.031143360000000002,
0.08654534,
0.00759854,
0.09763621,
0.5577566,
0.30260022,
0.00337536,
0.24355255,
0.23502351999999999,
0.0020113600000000002,
0.00740569,
0.003683... | [
68.0243,
70.0401,
71.0604,
74.0059,
85.0509,
85.0761,
91.0325,
96.0557,
99.0012,
102.0372,
110.0462,
110.0714,
113.0822,
116.0277,
138.0775,
140.0931,
144.0591,
158.0496,
169.0544,
171.0573,
180.1245,
184.0653,
186.0809,
228.1279
] | 228.1277 | MassSpecGymID0042221 | C9H17N5S | RQVYBGPQFYCBGX | CCNc1nc(NC(C)C)nc(SC)n1 | train |
[M+H]+ | 75 | Orbitrap | [
0.028028028028028028,
1,
0.018018018018018018,
0.21421421421421422,
0.14514514514514515,
0.015015015015015015,
0.013013013013013013,
0.01001001001001001,
0.009009009009009009,
0.009009009009009009
] | [
56.0495,
57.0699,
58.0652,
59.9903,
74.0964,
104.0495,
106.0653,
130.0653,
131.0731,
147.0916
] | 189.142 | MassSpecGymID0081958 | C9H20N2S | KFFQABQEJATQAT | CCCCNC(=S)NCCCC | train |
[M+H]+ | 60 | Orbitrap | [
0.015609999999999999,
0.01837,
0.15977,
0.029679999999999998,
0.02342,
0.036840000000000005,
0.6785,
0.015069999999999998,
0.01789,
0.02467,
0.01694,
0.02503,
0.5731,
0.0139,
0.01709,
0.02685,
0.01877,
0.0146,
0.03158,
0.01566,
0.07953,
0.07208,
1,
0.7256900000000001,
... | [
53.038532,
55.054047,
57.03336,
67.0177,
68.996971,
69.033356,
71.048958,
71.05336,
73.028198,
75.04393,
81.033333,
83.049011,
85.028214,
87.044014,
107.049194,
111.007645,
111.04377,
117.033287,
123.043938,
129.018478,
135.044037,
145.028336,
153.01825,
163.039093,
1... | 597.1814 | MassSpecGymID0104990 | C27H32O15 | OMQADRGFMLGFJF | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | train |
[M+H]+ | 60 | Orbitrap | [
0.01701,
0.00362,
0.0066500000000000005,
0.03868,
0.0057599999999999995,
0.00551,
0.00635,
0.1291,
0.00604,
0.01011,
0.11010999999999999,
0.04724999999999999,
0.00571,
0.00784,
0.0297,
0.059930000000000004,
0.01129,
0.026629999999999997,
0.06255,
0.01225,
0.11736,
0.02563,
... | [
46.065044,
90.033905,
95.048927,
104.049263,
106.064766,
117.057159,
131.06015,
132.044281,
144.044205,
190.065323,
205.076324,
206.084091,
215.060852,
216.068771,
217.076401,
218.08432,
219.091736,
231.079514,
232.087402,
233.07106,
233.095291,
234.079346,
235.087204,
... | 278.0924 | MassSpecGymID0221957 | C16H11N3O2 | FQCPPVRJPILDIK | O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12 | train |
[M+H]+ | 40 | Orbitrap | [
0.03969612,
0.16155471999999999,
0.062031609999999994,
1,
0.03406288,
0.5934272899999999,
0.12417083999999999,
0.41091866000000005,
0.35941467000000005,
0.07154607,
0.0741779
] | [
59.0499,
172.0757,
184.0631,
199.0866,
213.114,
227.0815,
239.1177,
252.0875,
267.1126,
295.1076,
303.1343
] | 313.067 | MassSpecGymID0000815 | C13H16N2O3S2 | ALVTZOKFXMRGEB | CS[C@@H]1NC(=O)[C@](Cc2ccc(O)cc2)(SC)NC1=O | train |
[M+H]+ | 30 | Orbitrap | [
0.00121,
0.00178,
0.00815,
0.1165,
0.0018599999999999999,
0.0014000000000000002,
0.00192,
1,
0.01873,
0.016200000000000003,
0.009399999999999999,
0.0039700000000000004,
0.00218,
0.0034100000000000003,
0.0025,
0.00136,
0.00181,
0.02847
] | [
82.064796,
117.069366,
118.064598,
132.080215,
132.091141,
132.09787,
143.072662,
144.080185,
144.092545,
144.100693,
144.106277,
144.114227,
144.121964,
145.083572,
169.031418,
171.048416,
173.541779,
316.066437
] | 447.14067 | MassSpecGymID0216425 | C22H26N2O4S2 | JWSAZBZGNJQFGO | CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1 | train |
[M+H]+ | 90 | Orbitrap | [
0.0024,
0.0042,
0.0027,
0.050300000000000004,
0.0054,
0.0013,
0.0137,
0.0159,
0.0012,
0.07150000000000001,
0.0118,
0.0016,
0.0134,
0.0085,
0.0088,
0.0019,
0.004699999999999999,
0.0069,
0.0037,
1,
0.0040999999999999995,
0.0031,
0.0070999999999999995,
0.0023,
0.0011,
... | [
50.01543,
51.02325,
53.00247,
53.03887,
55.0181,
55.05441,
55.94555,
58.95353,
59.04928,
65.03864,
67.05426,
69.04473,
71.94015,
77.03843,
79.0541,
80.04935,
81.03339,
81.06975,
89.95071,
91.05409,
93.05719,
93.06975,
94.04116,
94.06499,
94.97431,
95.04899,
103.05... | 182.08117 | MassSpecGymID0009616 | C9H11NO3 | OUYCCCASQSFEME | N[C@@H](Cc1ccc(O)cc1)C(=O)O | train |
[M+H]+ | 60 | Orbitrap | [
0.00993,
0.2311,
0.01064,
0.01309,
0.15707000000000002,
0.054400000000000004,
0.27274,
0.87078,
0.01282,
0.008539999999999999,
0.02048,
0.013999999999999999,
0.09361000000000001,
0.07855000000000001,
0.010209999999999999,
0.00997,
0.009649999999999999,
0.016730000000000002,
0.007... | [
41.038647,
42.033859,
43.054287,
44.013142,
44.049507,
70.065025,
72.08065,
100.1119,
100.118492,
101.115334,
129.069733,
145.064743,
146.096222,
154.064926,
155.060379,
169.075989,
172.075485,
179.085602,
180.044189,
181.076019,
193.051758,
197.070786,
199.086884,
203.... | 344.17574 | MassSpecGymID0223656 | C22H21N3O | GIRZDHCBMNHMEH | NC(=O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1 | train |
[M+H]+ | 30.7953 | Orbitrap | [
0.03032269,
0.00390587,
0.0035061,
0.00323248,
0.01203809,
0.055965100000000004,
0.0113505,
0.01869249,
0.028703910000000003,
0.00703187,
0.00493381,
0.01361143,
0.01100589,
0.21637501,
0.006044699999999999,
0.00300694,
0.10201938,
0.44719669,
0.011187830000000001,
0.2877202000... | [
191.0853,
193.1013,
194.0726,
205.0646,
208.0884,
219.0804,
220.0886,
221.0962,
223.1115,
224.0834,
231.0808,
233.096,
235.0749,
236.0831,
239.1066,
246.0676,
247.0754,
248.0832,
250.0991,
251.1065,
252.0783,
253.0864,
261.0907,
262.0987,
263.0703,
264.078,
265.08... | 342.17 | MassSpecGymID0102363 | C20H23NO4 | QELDJEKNFOQJOY | COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 | train |
[M+H]+ | 10 | QTOF | [
0.01001001001001001,
1
] | [
147.1163,
304.2648
] | 304.2635 | MassSpecGymID0023466 | C20H33NO | RYAUSSKQMZRMAI | CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1 | train |
[M+H]+ | 35.537604 | Orbitrap | [
0.014014014014014014,
0.011011011011011011,
0.007007007007007007,
0.004004004004004004,
0.003003003003003003,
0.16716716716716717,
0.009009009009009009,
0.023023023023023025,
0.05005005005005005,
0.004004004004004004,
0.031031031031031032,
0.08508508508508508,
0.02702702702702703,
0.212212... | [
91.0542,
117.0699,
123.0262,
141.0699,
142.0777,
147.0263,
173.0419,
191.0855,
209.0421,
211.0577,
217.1013,
218.109,
222.0499,
223.0577,
225.0731,
236.0654,
251.0888,
253.1043,
265.1043
] | 296.1467 | MassSpecGymID0085682 | C19H21NS | PHTUQLWOUWZIMZ | CN(C)CCC=C1c2ccccc2CSc2ccccc21 | train |
[M+H]+ | 75 | Orbitrap | [
1,
0.42704621000000004,
0.08685606,
0.0845095
] | [
57.0699,
73.0284,
101.0598,
171.138
] | 447.3316 | MassSpecGymID0090088 | C24H46O7 | GYHPTPQZVBYHLC | CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC | train |
[M+H]+ | 30 | Orbitrap | [
0.00177816,
0.00112234,
0.00141631,
0.00102221,
0.0097364,
0.00141644,
1
] | [
196.9793,
213.9815,
228.9687,
245.0405,
272.0272,
280.0088,
308.0039
] | 308.004 | MassSpecGymID0035039 | C15H8Cl2FNO | WRPIRSINYZBGPK | Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1 | train |
[M+H]+ | 9.60509 | Orbitrap | [
0.00173946,
0.0028751,
0.00851502,
0.0016972200000000002,
0.00292911,
0.03120408,
0.00881201,
0.00286333,
0.00210602,
0.00273451,
0.0018906899999999998,
0.09110651,
0.0019389000000000001,
0.00214649,
0.0016803699999999998,
0.0030806699999999998,
0.00178742,
1,
0.00174075000000000... | [
71.86021,
118.06512,
131.07297,
140.51254,
142.06485,
143.07301,
144.08122,
146.09618,
147.08067,
148.07635,
158.49869,
159.06783,
160.07652,
161.0834,
161.54562,
162.09116,
166.52385,
174.09135,
186.83347,
192.06767,
192.10182,
192.13651
] | 192.1018 | MassSpecGymID0184072 | C11H13NO2 | QLWKTGDEPLRFAT | COc1ccc2[nH]cc(CCO)c2c1 | train |
[M+H]+ | 75 | Orbitrap | [
1,
0.030396700000000002,
0.03394698,
0.0555982,
0.09273906,
0.06601944,
0.05203421,
0.04922757,
0.04441276,
0.02873465,
0.05575584,
0.06175293,
0.9389530100000001,
0.0297216,
0.05516298,
0.17986142000000002,
0.03565015,
0.4069628
] | [
116.0706,
117.0698,
119.0854,
124.112,
126.0913,
127.0754,
127.0993,
128.1072,
129.0699,
130.086,
131.0857,
132.1021,
142.1227,
143.0854,
155.0854,
156.102,
159.1166,
174.1123
] | 843.5213 | MassSpecGymID0077261 | C43H74N2O14 | ACTOXUHEUCPTEW | CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC2CCC(N(C)C)C(C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O | train |
[M+H]+ | 60 | Orbitrap | [
0.01627,
0.04472,
0.017669999999999998,
0.014870000000000001,
0.026699999999999998,
0.03909,
0.15037,
0.22233,
0.031920000000000004,
0.02436,
0.12150999999999999,
0.01529,
0.13229,
0.03503,
0.021230000000000002,
0.07527,
0.02828,
0.03662,
0.09646,
0.98271,
0.11846999999999999... | [
43.017887,
53.03854,
55.01778,
69.033463,
79.054169,
81.033356,
83.012604,
91.0541,
93.069717,
95.049034,
103.054062,
105.044739,
105.069702,
107.049118,
115.054108,
116.061996,
117.069923,
118.064919,
119.085403,
120.080666,
121.064697,
125.059464,
128.062042,
129.0697... | 424.17546 | MassSpecGymID0218067 | C24H25NO6 | DYMMQMVMCMFSOO | CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 | train |
[M+H]+ | 60 | Orbitrap | [
0.0016014800000000002,
0.00218422,
0.00164383,
0.00571176,
0.04413045,
0.00715392,
0.00533153,
0.01773551,
0.00627165,
0.00278503,
0.018690119999999998,
0.00145332,
0.00211712,
0.00124854,
0.00474764,
0.0045630900000000005,
0.0017855599999999998,
0.0035749700000000002,
0.04516061... | [
78.0463,
79.0416,
80.0256,
80.0494,
91.0542,
93.0573,
103.0416,
104.0494,
105.0335,
105.0448,
105.0573,
106.0526,
106.0651,
108.0443,
116.0494,
118.0526,
118.065,
129.0447,
130.0526,
131.0604,
133.0395,
133.0522,
144.0446,
146.0472,
148.0632,
151.05,
152.062,
15... | 282.0873 | MassSpecGymID0045745 | C15H11N3O3 | KJONHKAYOJNZEC | O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1 | train |
End of preview.
AI4Sci MassSpecGym retrieval: prepared public inputs
This dataset distributes the already-materialized data for the AI4Sci molecular retrieval task. It preserves the official MassSpecGym v1.5 structure-disjoint split and task candidate IDs/order. Download the pinned release using the task's materializer; no raw-source sanitation or MAGMa feature preparation is required.
This real validation example shows a recorded GLACIER retrieval error (target rank 22 among 256 candidates), not an idealized successful model prediction. The figure and its source provenance are supplied with this release.
Contents
development/train.jsonl: 194,119 experimental training spectra.development/validation.jsonl: 19,429 validation spectra with labels.development/validation_candidate_pools.jsonl: mass-filtered candidate pools.development/glacier/: prepared train/validation MAGMa supervision, 99,119 / 9,720 annotated spectra, includingtargets.sqlite.development/synthetic_augmentation/: 2,333,485 held-out-clean ICEBERG simulations in a lossless SQLite database and labels/contamination audits.verifier/: 17,556 test queries and candidate structures, with no test answer IDs or target structures attached to the query records.release-manifest.json: exact payload paths, byte counts and SHA-256 hashes.
The 17 payload files total 38,019,369,914 bytes. The core source contained 231,104 spectra, with 22,746 / 3,185 / 2,998 unique 2D structures in the train / validation / test folds. A maximum of 256 candidate molecules is ranked per query. Candidate SMILES are legitimate model inputs, and their order is deterministic and answer-independent.
Grader answers are distributed separately in the private operator dataset
Corning/ai4sci-massspecgym-retrieval-evaluation. Development mounts only
development/; inference mounts only verifier/; only the trusted grader
receives the labels. MassSpecGym and its historical labels are public upstream,
so this separation is evaluation hygiene, not a secret-benchmark claim.
Provenance and license
The MIT-licensed experimental source is
roman-bushuiev/MassSpecGym
at full revision d2e86d0c3bd905a6d578c0dd6053ed2bd41f9c2a:
data/MassSpecGym1.5.tsv and
data/molecules/MassSpecGym1.5_retrieval_candidates_mass.json.
The MIT-licensed synthetic source is Zenodo 20671842,
msg_aug_filt.tar.gz, MD5 32d8813d84d06364fc318e81f9cb4416.
Task sanitation removed 15 validation/test-structure overlaps and 10 invalid
SMILES rows; the published 2,333,485-row corpus has zero held-out structure
overlap. MAGMa targets derive only from official train/validation data using
the pinned MIT-licensed coleygroup/ms-pred source.
Retain the accompanying UPSTREAM_LICENSES.md and MIT attribution when copying
or redistributing these views. Cite MassSpecGym: A benchmark for the discovery
and identification of molecules, NeurIPS Datasets and Benchmarks 2024, and
the ICEBERG / MIST / GLACIER sources when using their derived resources.
No model weights, released FRIGID checkpoint, private workspace files, or
credentials are included. The reference score does not grant permission to use
pretrained weights: this task's agent training policy remains from scratch.
Benchmark contract
Input: experimental MS/MS peak lists, precursor/adduct/instrument/energy metadata, and a mass-filtered candidate structure set. Output: one complete candidate permutation per query. Primary scientific metric: full-denominator Hit@1; secondary metrics: Hit@5, Hit@20, and MCES@1.
The fixed score anchors are 0.04004329004329004 (repaired Fourier-DeepSets)
and 0.4939052175894281 (official GLACIER no-CF + clean MIST reference).
The benchmark score is clip((Hit@1 - lower)/(upper - lower), 0, 1).
Raw metrics and unclipped scores remain reported. The upper anchor is an
empirical reference, not a theoretical optimum. See the GitHub task for
immutable revision pins, full provenance, and submission/evaluation rules.
- Downloads last month
- 104