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Datasets:
unifin
/
FlexMS

Modalities:
Tabular
Text
Formats:
csv
Size:
100K - 1M
Libraries:
Datasets
pandas
Polars
License:
Dataset card Data Studio Files
xet
 Community
1
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The dataset generation failed
Error code:   DatasetGenerationError
Exception:    ArrowInvalid
Message:      Failed to parse string: '(PFNS)' as a scalar of type double
Traceback:    Traceback (most recent call last):
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1800, in _prepare_split_single
                  writer.write_table(table)
                File "/usr/local/lib/python3.12/site-packages/datasets/arrow_writer.py", line 765, in write_table
                  self._write_table(pa_table, writer_batch_size=writer_batch_size)
                File "/usr/local/lib/python3.12/site-packages/datasets/arrow_writer.py", line 773, in _write_table
                  pa_table = table_cast(pa_table, self._schema)
                             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2281, in table_cast
                  return cast_table_to_schema(table, schema)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2233, in cast_table_to_schema
                  cast_array_to_feature(
                File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 1804, in wrapper
                  return pa.chunked_array([func(chunk, *args, **kwargs) for chunk in array.chunks])
                                           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2095, in cast_array_to_feature
                  return array_cast(
                         ^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 1806, in wrapper
                  return func(array, *args, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 1958, in array_cast
                  return array.cast(pa_type)
                         ^^^^^^^^^^^^^^^^^^^
                File "pyarrow/array.pxi", line 1135, in pyarrow.lib.Array.cast
                File "/usr/local/lib/python3.12/site-packages/pyarrow/compute.py", line 412, in cast
                  return call_function("cast", [arr], options, memory_pool)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "pyarrow/_compute.pyx", line 604, in pyarrow._compute.call_function
                File "pyarrow/_compute.pyx", line 399, in pyarrow._compute.Function.call
                File "pyarrow/error.pxi", line 155, in pyarrow.lib.pyarrow_internal_check_status
                File "pyarrow/error.pxi", line 92, in pyarrow.lib.check_status
              pyarrow.lib.ArrowInvalid: Failed to parse string: '(PFNS)' as a scalar of type double
              
              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 1347, in compute_config_parquet_and_info_response
                  parquet_operations = convert_to_parquet(builder)
                                       ^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 980, in convert_to_parquet
                  builder.download_and_prepare(
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 882, in download_and_prepare
                  self._download_and_prepare(
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 943, in _download_and_prepare
                  self._prepare_split(split_generator, **prepare_split_kwargs)
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1646, in _prepare_split
                  for job_id, done, content in self._prepare_split_single(
                                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1832, in _prepare_split_single
                  raise DatasetGenerationError("An error occurred while generating the dataset") from e
              datasets.exceptions.DatasetGenerationError: An error occurred while generating the dataset

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spec_id
int64
mol_id
int64
smiles
string
inchikey_s
string
formula
null
inchi
string
mw
float64
prec_type
string
inst_type
string
ion_mode
string
ace
null
nce
null
prec_mz
float64
peaks
string
mol
string
0
0
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
LSHVYAFMTMFKBA-TZIWHRDSSA-N
null
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
442.089724
[M+H]1+
qtof
positive
null
null
443.097
[(43.019001, 0.00344342), (77.035896, 0.007516429999999999), (77.043503, 0.00468573), (79.014702, 0.00278631), (111.007004, 0.00673374), (119.042999, 0.00285744), (123.044197, 1.0), (123.124001, 0.00423167), (123.131599, 0.00455203), (123.140999, 0.02857683), (123.166, 0.00411394), (123.1726, 0.0073884499999999995), (1...
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
1
0
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
LSHVYAFMTMFKBA-TZIWHRDSSA-N
null
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
442.089724
[M+H]1+
qtof
positive
null
null
443.097
[(51.021099, 0.00317512), (51.023701, 0.01403999), (55.015202, 0.00337659), (55.019199, 0.008963839999999999), (65.039398, 0.0033033000000000003), (67.052498, 0.00746112), (67.056503, 0.00833994), (68.994904, 0.0038429099999999997), (68.999603, 0.00942433), (77.0326, 0.0030345899999999998), (77.039101, 0.02631745), (79...
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
3
2
C=C1CC=C(C)CCC2C1CC2(C)C
INOSMXBKABLUIL-UHFFFAOYSA-N
null
InChI=1S/C14H22/c1-10-5-7-11(2)12-9-14(3,4)13(12)8-6-10/h5,12-13H,2,6-9H2,1,3-4H3
190.171724
[M+H]1+
ftms
positive
null
null
191.179
[(50.443127, 0.00013693), (50.68681, 0.00012308), (50.763237, 0.00011048), (51.002277, 2.581e-05), (51.77103, 0.00012715), (51.913715, 0.00014836), (51.940304, 0.00020480999999999999), (51.973446, 0.00013461000000000001), (52.349953, 2.4299999999999998e-05), (52.867966, 0.00013033), (53.092854, 0.00013066), (53.447975,...
C=C1CC=C(C)CCC2C1CC2(C)C
9
3
CC(C)(C=C)C1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2
ZPLVEUIOSKJIDT-UHFFFAOYSA-N
null
InChI=1S/C17H16O4/c1-5-17(2,3)13-15-11(8-9-20-15)14(19-4)10-6-7-12(18)21-16(10)13/h5-9H,1H2,2-4H3
284.104724
[M+H]1+
qtof
positive
null
null
285.112
[(128.064194, 0.00040181), (134.977005, 0.00052768), (171.076706, 0.0006820800000000001), (174.951294, 0.00082451), (179.083298, 0.00047241), (183.078995, 0.00077553), (197.088196, 0.0006722499999999999), (197.094894, 0.00056234), (199.068497, 0.0005648799999999999), (199.076004, 0.0007660799999999999), (201.054794, 0....
CC(C)(C=C)C1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2
10
2
C=C1CC=C(C)CCC2C1CC2(C)C
INOSMXBKABLUIL-UHFFFAOYSA-N
null
InChI=1S/C14H22/c1-10-5-7-11(2)12-9-14(3,4)13(12)8-6-10/h5,12-13H,2,6-9H2,1,3-4H3
190.171724
[M+H]1+
ftms
positive
null
null
191.179
[(50.508175, 6.696e-05), (50.698402, 0.00029883), (51.60014, 0.00028177), (51.940262, 0.0008515300000000001), (52.169933, 0.00036790000000000005), (52.58744, 0.00033444000000000003), (52.900085, 0.00026052), (53.819958, 0.0002841), (53.913204, 0.00030381), (53.943783, 0.00025201), (54.079334, 5.869e-05), (54.450626, 0....
C=C1CC=C(C)CCC2C1CC2(C)C
11
3
CC(C)(C=C)C1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2
ZPLVEUIOSKJIDT-UHFFFAOYSA-N
null
InChI=1S/C17H16O4/c1-5-17(2,3)13-15-11(8-9-20-15)14(19-4)10-6-7-12(18)21-16(10)13/h5-9H,1H2,2-4H3
284.104724
[M+H]1+
qtof
positive
null
null
285.112
[(55.018398, 0.006777729999999999), (55.02, 0.0032630999999999997), (69.069, 0.00224545), (83.049896, 0.00754299), (128.061798, 0.00556654), (134.9785, 0.00452887), (141.069794, 0.0023167599999999997), (143.086197, 0.0024487800000000002), (155.047104, 0.004161290000000001), (155.082199, 0.0062507199999999995), (165.068...
CC(C)(C=C)C1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2
12
3
CC(C)(C=C)C1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2
ZPLVEUIOSKJIDT-UHFFFAOYSA-N
null
InChI=1S/C17H16O4/c1-5-17(2,3)13-15-11(8-9-20-15)14(19-4)10-6-7-12(18)21-16(10)13/h5-9H,1H2,2-4H3
284.104724
[M+H]1+
qtof
positive
null
null
285.112
[(41.040501, 0.01115299), (55.018501, 0.03982675), (55.056099, 0.01167301), (77.038399, 0.014014539999999999), (91.0541, 0.01280357), (115.054298, 0.13285281), (116.060303, 0.01035948), (117.068398, 0.011433599999999999), (127.054298, 0.07482291), (128.061996, 0.24145123000000002), (129.069794, 0.0841208), (131.048706,...
CC(C)(C=C)C1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2
13
2
C=C1CC=C(C)CCC2C1CC2(C)C
INOSMXBKABLUIL-UHFFFAOYSA-N
null
InChI=1S/C14H22/c1-10-5-7-11(2)12-9-14(3,4)13(12)8-6-10/h5,12-13H,2,6-9H2,1,3-4H3
190.171724
[M+H]1+
ftms
positive
null
null
191.179
[(50.148064, 0.00037935000000000003), (50.681103, 0.00055086), (51.46167, 0.00044258), (51.563267, 0.00044139), (51.64571, 0.00036278), (51.940296, 0.021825800000000003), (51.941452, 0.00044332999999999997), (52.583927, 0.00042746), (52.940487, 0.0007277500000000001), (53.552811, 9.334999999999999e-05), (53.939308, 0.0...
C=C1CC=C(C)CCC2C1CC2(C)C
17
2
C=C1CC=C(C)CCC2C1CC2(C)C
INOSMXBKABLUIL-UHFFFAOYSA-N
null
InChI=1S/C14H22/c1-10-5-7-11(2)12-9-14(3,4)13(12)8-6-10/h5,12-13H,2,6-9H2,1,3-4H3
190.172276
[M-H]1-
ftms
negative
null
null
189.165
[(50.276451, 0.00120021), (50.420853, 0.0011285499999999999), (50.591213, 0.00113526), (51.190372, 0.00104258), (51.681992, 0.00126543), (51.795624, 0.00107886), (52.343815, 0.0013903), (52.747402, 0.00113484), (55.769268, 0.0014080400000000002), (56.88213, 0.00123351), (56.910522, 0.00114233), (57.033184, 0.04771469),...
C=C1CC=C(C)CCC2C1CC2(C)C
24
2
C=C1CC=C(C)CCC2C1CC2(C)C
INOSMXBKABLUIL-UHFFFAOYSA-N
null
InChI=1S/C14H22/c1-10-5-7-11(2)12-9-14(3,4)13(12)8-6-10/h5,12-13H,2,6-9H2,1,3-4H3
190.172276
[M-H]1-
ftms
negative
null
null
189.165
[(50.234402, 0.00135411), (50.421307, 0.00140627), (51.307114, 0.0014283899999999999), (52.757023, 0.00137078), (54.073799, 0.00153034), (54.360729, 0.00133766), (56.747601, 0.0012659000000000001), (56.857475, 0.0012993), (57.033199, 0.05083519), (57.081112, 0.0013045499999999998), (57.110344, 0.0016339), (58.510956, 0...
C=C1CC=C(C)CCC2C1CC2(C)C
25
5
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
KMPWYEUPVWOPIM-QAMTZSDWSA-N
null
InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1
294.173724
[M+H]1+
qtof
positive
null
null
295.181
[(44.049801, 0.00030414), (44.051399, 0.00027552), (55.055099, 0.00033958), (67.055099, 0.00078348), (70.066299, 0.00022462), (77.039803, 0.00021824), (79.055099, 0.00158046), (80.050102, 0.00035880000000000005), (81.070602, 0.00321739), (82.065697, 0.00069909), (91.053902, 0.00029012), (93.069504, 0.0002428), (95.0831...
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
26
5
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
KMPWYEUPVWOPIM-QAMTZSDWSA-N
null
InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1
294.173724
[M+H]1+
qtof
positive
null
null
295.181
[(42.034901, 0.00115515), (44.050701, 0.00640594), (53.039501, 0.00112969), (55.0555, 0.00395965), (56.050701, 0.00162659), (58.066299, 0.00194837), (67.055099, 0.00878602), (68.050598, 0.00133567), (70.066002, 0.00280304), (77.039299, 0.00119274), (79.054901, 0.013949389999999999), (80.0504, 0.0029978900000000005), (8...
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
27
5
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
KMPWYEUPVWOPIM-QAMTZSDWSA-N
null
InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1
294.173724
[M+H]1+
qtof
positive
null
null
295.181
[(41.039902, 0.10156292), (42.035099, 0.06783654), (43.054501, 0.01078313), (44.0508, 0.18431671000000002), (53.0397, 0.14809208), (55.055401, 0.23631544000000002), (55.1199, 0.011287199999999999), (56.050701, 0.06831154), (58.0662, 0.01475359), (65.039597, 0.06215035), (66.047501, 0.02027696), (67.054802, 0.2968475), ...
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
31
2
C=C1CC=C(C)CCC2C1CC2(C)C
INOSMXBKABLUIL-UHFFFAOYSA-N
null
InChI=1S/C14H22/c1-10-5-7-11(2)12-9-14(3,4)13(12)8-6-10/h5,12-13H,2,6-9H2,1,3-4H3
190.172276
[M-H]1-
ftms
negative
null
null
189.165
[(50.044716, 0.00144649), (50.305954, 0.00138856), (52.878784, 0.0014045799999999999), (55.460785, 0.00115545), (55.929886, 0.00119922), (56.56076, 0.0012411899999999999), (57.033192, 0.05017421), (57.958263, 0.00143481), (58.055908, 0.00122199), (58.608459, 0.00113014), (58.776608, 0.0015778600000000002), (59.01247, 0...
C=C1CC=C(C)CCC2C1CC2(C)C
32
7
COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5
ONDWGDNAFRAXCN-VUEDXXQZSA-N
null
InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21+/m0/s1
400.151724
[M+H]1+
qtof
positive
null
null
401.159
[(81.0327, 0.01546379), (131.044403, 0.01294125), (135.044205, 0.69584641), (135.119598, 0.011074200000000001), (135.146896, 0.01821892), (136.0457, 0.01120633), (137.056396, 0.011403380000000001), (145.061707, 0.04663567), (148.046097, 0.0141005), (149.022003, 0.033263430000000004), (149.043503, 0.01215856), (149.0549...
COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5
33
7
COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5
ONDWGDNAFRAXCN-VUEDXXQZSA-N
null
InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21+/m0/s1
400.151724
[M+H]1+
qtof
positive
null
null
401.159
[(77.037003, 0.013142069999999999), (81.034401, 0.029204340000000002), (131.049194, 0.05900684), (132.050507, 0.02869944), (135.044296, 1.0), (135.137695, 0.01000615), (135.145096, 0.02330663), (135.180801, 0.010557319999999999), (136.043396, 0.016673610000000002), (136.048401, 0.041668010000000005), (137.053207, 0.019...
COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5
34
7
COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5
ONDWGDNAFRAXCN-VUEDXXQZSA-N
null
InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21+/m0/s1
400.151724
[M+H]1+
qtof
positive
null
null
401.159
[(55.019798, 0.01481028), (77.037399, 0.02400244), (77.040199, 0.03012981), (79.054497, 0.026864910000000002), (81.032997, 0.03097069), (91.054199, 0.01839745), (93.0326, 0.01520797), (103.051003, 0.012367079999999999), (103.054001, 0.04962452), (104.057297, 0.01142659), (105.033798, 0.01059182), (115.050102, 0.0130401...
COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5
39
2
C=C1CC=C(C)CCC2C1CC2(C)C
INOSMXBKABLUIL-UHFFFAOYSA-N
null
InChI=1S/C14H22/c1-10-5-7-11(2)12-9-14(3,4)13(12)8-6-10/h5,12-13H,2,6-9H2,1,3-4H3
190.171779
[M+Na]1+
ftms
positive
null
null
213.161
[(50.050777, 9.638000000000001e-05), (50.291328, 7.658e-05), (51.89394, 0.00010375), (51.939129, 0.00010241), (51.940338, 0.00040030999999999997), (52.659142, 8.515999999999999e-05), (52.739601, 0.00013769999999999999), (53.038761, 8.498e-05), (53.282219, 0.00010292000000000001), (53.354515, 8.836e-05), (54.144955, 9.5...
C=C1CC=C(C)CCC2C1CC2(C)C
46
2
C=C1CC=C(C)CCC2C1CC2(C)C
INOSMXBKABLUIL-UHFFFAOYSA-N
null
InChI=1S/C14H22/c1-10-5-7-11(2)12-9-14(3,4)13(12)8-6-10/h5,12-13H,2,6-9H2,1,3-4H3
190.171779
[M+Na]1+
ftms
positive
null
null
213.161
[(50.312439, 0.00015961), (50.424885, 0.00013455999999999999), (50.470116, 0.00015403), (50.603016, 0.00019967), (51.269951, 0.00012604), (51.292549, 0.00021205), (51.568653, 0.0001706), (51.674549, 0.00014409999999999998), (51.686604, 0.00013945), (52.13887, 0.00017205), (52.154388, 0.00017056000000000002), (52.434784...
C=C1CC=C(C)CCC2C1CC2(C)C
47
9
O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12
ZCOLJUOHXJRHDI-UHFFFAOYSA-N
null
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2
432.105724
[M+H]1+
qtof
positive
null
null
433.113
[(79.025299, 0.00139378), (91.052002, 0.0009514300000000001), (149.025299, 0.00174733), (153.016693, 0.0038088899999999997), (215.072205, 0.0023847), (243.064606, 0.00306314), (261.038208, 0.00099172), (271.060699, 1.0), (271.192291, 0.00816554), (271.203888, 0.017465269999999998), (271.25061, 0.00986024), (271.272003,...
O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12
48
9
O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12
ZCOLJUOHXJRHDI-UHFFFAOYSA-N
null
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2
432.105724
[M+H]1+
qtof
positive
null
null
433.113
[(43.019798, 0.00200445), (65.0382, 0.0026606299999999998), (68.9925, 0.00174483), (79.0186, 0.0016617799999999999), (85.028702, 0.0021165100000000003), (91.054199, 0.012914350000000002), (109.028702, 0.0034509600000000003), (111.009201, 0.0025020999999999997), (119.047699, 0.00986507), (119.089203, 0.00209487), (121.0...
O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12
54
2
C=C1CC=C(C)CCC2C1CC2(C)C
INOSMXBKABLUIL-UHFFFAOYSA-N
null
InChI=1S/C14H22/c1-10-5-7-11(2)12-9-14(3,4)13(12)8-6-10/h5,12-13H,2,6-9H2,1,3-4H3
190.171779
[M+Na]1+
ftms
positive
null
null
213.161
[(50.113045, 0.0002676), (50.378094, 0.00030502000000000003), (50.801441, 0.00032693), (51.091843, 0.00026468), (51.891499, 0.00023683), (51.940334, 0.00197623), (52.057735, 0.00033336), (52.171249, 0.00031351999999999997), (52.486824, 0.00028247), (52.656315, 0.00024492), (53.002487, 0.00251629), (53.038956, 0.0029990...
C=C1CC=C(C)CCC2C1CC2(C)C
61
2
C=C1CC=C(C)CCC2C1CC2(C)C
INOSMXBKABLUIL-UHFFFAOYSA-N
null
InChI=1S/C14H22/c1-10-5-7-11(2)12-9-14(3,4)13(12)8-6-10/h5,12-13H,2,6-9H2,1,3-4H3
190.171842
[M+K]1+
ftms
positive
null
null
229.135
[(50.071617, 0.00013426), (50.12701, 0.00012454), (50.169979, 9.449000000000001e-05), (50.588356, 0.00015173), (50.801395, 0.0001437), (50.842159, 0.00012395), (51.037395, 0.00012534), (52.317783, 0.00010534), (52.667652, 9.27e-05), (52.774612, 0.00013511), (53.129669, 0.00012732), (53.141434, 9.606e-05), (53.218159, 0...
C=C1CC=C(C)CCC2C1CC2(C)C
63
12
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O
LJOQGZACKSYWCH-LHHVKLHASA-N
null
InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1
326.199724
[M+H]1+
qtof
positive
null
null
327.207
[(55.055599, 0.00152131), (67.055298, 0.00023452), (69.072701, 0.00036644000000000005), (82.065201, 0.00045214999999999996), (83.085999, 0.00044762000000000003), (84.082397, 0.00055484), (98.098297, 0.00056917), (108.0802, 0.00024602), (110.096603, 0.00074666), (124.111504, 0.00076441), (126.127403, 0.00044426), (136.1...
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O
64
12
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O
LJOQGZACKSYWCH-LHHVKLHASA-N
null
InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1
326.199724
[M+H]1+
qtof
positive
null
null
327.207
[(44.050301, 0.00109647), (55.056099, 0.01210562), (56.0504, 0.0007011599999999999), (58.067001, 0.0017222000000000001), (67.055298, 0.0014031), (69.071297, 0.0028660200000000004), (70.065201, 0.00066377), (81.070999, 0.00066443), (82.066299, 0.0023757), (83.0867, 0.0041251), (84.081802, 0.00399517), (95.085999, 0.0018...
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O
65
12
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O
LJOQGZACKSYWCH-LHHVKLHASA-N
null
InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1
326.199724
[M+H]1+
qtof
positive
null
null
327.207
[(41.0406, 0.03910728), (42.035702, 0.03751368), (43.055599, 0.01651137), (44.051498, 0.04686353000000001), (55.056099, 1.0), (55.120399, 0.046511529999999995), (56.051498, 0.056731210000000004), (58.066898, 0.03360896), (67.055702, 0.09874539), (68.051498, 0.03171664), (69.071297, 0.07126996000000001), (70.066597, 0.0...
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O
69
2
C=C1CC=C(C)CCC2C1CC2(C)C
INOSMXBKABLUIL-UHFFFAOYSA-N
null
InChI=1S/C14H22/c1-10-5-7-11(2)12-9-14(3,4)13(12)8-6-10/h5,12-13H,2,6-9H2,1,3-4H3
190.171842
[M+K]1+
ftms
positive
null
null
229.135
[(50.35305, 0.00024535999999999997), (50.460155, 0.00032159), (51.344601, 0.00021208000000000002), (51.349754, 0.00028947), (51.560459, 0.00032826000000000003), (51.775894, 0.00028122), (52.449699, 0.00025809), (52.558178, 0.00022911999999999997), (52.752247, 0.00025226), (53.049191, 0.0002929), (53.653702, 0.00026826)...
C=C1CC=C(C)CCC2C1CC2(C)C
75
2
C=C1CC=C(C)CCC2C1CC2(C)C
INOSMXBKABLUIL-UHFFFAOYSA-N
null
InChI=1S/C14H22/c1-10-5-7-11(2)12-9-14(3,4)13(12)8-6-10/h5,12-13H,2,6-9H2,1,3-4H3
190.171842
[M+K]1+
ftms
positive
null
null
229.135
[(50.539803, 0.00023312), (51.788696, 0.00020160000000000002), (52.266953, 0.00032531), (52.50853, 0.00027803), (52.746662, 0.00026481000000000003), (53.002472, 0.00189079), (53.030666, 0.00027671), (53.038956, 0.0003685), (53.06562, 0.00030676), (53.365608, 0.00028866), (54.627342, 0.00024811), (54.7957, 0.00031708), ...
C=C1CC=C(C)CCC2C1CC2(C)C
80
16
CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O
FYCCCUNGXGKNJV-UHFFFAOYSA-N
null
InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3
254.094724
[M+H]1+
qtof
positive
null
null
255.102
[(115.053299, 0.00227769), (127.053497, 0.0019972500000000003), (127.057899, 0.00097268), (128.061005, 0.0020874), (129.0681, 0.0019028), (129.072693, 0.0010556699999999999), (132.960907, 0.00177397), (141.065903, 0.00117866), (141.072098, 0.0009408600000000001), (155.045593, 0.00247311), (155.052094, 0.001302359999999...
CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O
81
16
CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O
FYCCCUNGXGKNJV-UHFFFAOYSA-N
null
InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3
254.094724
[M+H]1+
qtof
positive
null
null
255.102
[(61.0112, 0.0012367699999999999), (77.039299, 0.00123186), (115.053398, 0.00734798), (115.056999, 0.00248194), (127.053902, 0.012050179999999999), (128.057999, 0.00110248), (128.062698, 0.00607746), (129.069702, 0.020844429999999997), (132.960205, 0.00849231), (133.959793, 0.00131731), (141.069305, 0.01827919), (143.0...
CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O
82
16
CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O
FYCCCUNGXGKNJV-UHFFFAOYSA-N
null
InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3
254.094724
[M+H]1+
qtof
positive
null
null
255.102
[(41.038502, 0.0025188), (41.040901, 0.00235804), (43.053501, 0.00200637), (43.056, 0.00244239), (55.017799, 0.008279410000000001), (65.040199, 0.00317557), (68.995903, 0.0023125299999999997), (77.039299, 0.03532325), (77.042702, 0.00224429), (79.022598, 0.00425483), (89.039398, 0.02203402), (91.0532, 0.007298679999999...
CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O
83
2
C=C1CC=C(C)CCC2C1CC2(C)C
INOSMXBKABLUIL-UHFFFAOYSA-N
null
InChI=1S/C14H22/c1-10-5-7-11(2)12-9-14(3,4)13(12)8-6-10/h5,12-13H,2,6-9H2,1,3-4H3
190.172174
[M+NH3+H]1+
ftms
positive
null
null
208.206
[(50.209309, 0.00010255), (50.599911, 0.00015674), (50.968105, 0.00015896), (51.295532, 8.154e-05), (51.320587, 7.721e-05), (51.731422, 7.593e-05), (51.890285, 0.00013348), (51.940304, 0.0074988), (52.562855, 0.00012081), (52.779575, 0.00010396), (52.850681, 7.854999999999998e-05), (52.906197, 7.877e-05), (52.940426, 0...
C=C1CC=C(C)CCC2C1CC2(C)C
End of preview.

NeurIPS 2026 mass spectrometry dataset

This repository was prepared automatically for Hugging Face Datasets.

Available configs

  • gnps_random
  • gnps_scaffold
  • mist_canopus_split_0
  • mist_canopus_split_1
  • mist_canopus_split_2
  • massbank_scaffold
  • massspecgym

Usage 

from datasets import load_dataset

ds = load_dataset("your-username/your-dataset-name", "gnps_random")

Replace the repo id and config name as needed.

Notes

  • valid and val files are mapped to the Hugging Face validation split.
  • .DS_Store files are ignored.
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Number of rows:
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Total file size:
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