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roman-bushuiev
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MassSpecGym

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chemistry
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identifier
stringlengths
20
20
mzs
stringlengths
5
4.09k
intensities
stringlengths
3
6.65k
smiles
stringlengths
5
255
inchikey
stringlengths
14
14
formula
stringlengths
5
17
precursor_formula
stringlengths
5
17
parent_mass
float64
59.1
998
precursor_mz
float64
60.1
999
adduct
stringclasses
2 values
instrument_type
stringclasses
2 values
collision_energy
float64
0
358
⌀
fold
stringclasses
3 values
simulation_challenge
bool
2 classes
MassSpecGymID0000001
91.0542,125.0233,154.0499,155.0577,185.0961,200.107,229.0859,246.1125
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[M+H]+
Orbitrap
30
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MassSpecGymID0000002
91.0542,125.0233,155.0577,185.0961,229.0859,246.1125
0.0990990990990991,0.28128128128128127,0.04004004004004004,0.06506506506506507,0.07407407407407407,1.0
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Orbitrap
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MassSpecGymID0000003
69.0343,91.0542,125.0233,127.039,153.0699,154.0499,155.0577,170.0726,185.0961,200.107,229.0859,246.1125
0.03403403403403404,0.31431431431431434,1.0,0.03803803803803804,0.04104104104104104,0.08608608608608609,0.7087087087087087,0.05905905905905906,0.3123123123123123,0.07207207207207207,0.08008008008008008,0.12612612612612611
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Orbitrap
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train
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MassSpecGymID0000004
69.0343,91.0542,110.06,111.0441,112.0393,120.0808,125.0233,126.055,127.039,131.0491,140.0342,141.0699,153.0699,154.0499,155.0577,168.0808,169.0648,170.0726,185.0961,200.107
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MassSpecGymID0000005
91.0542,125.0233,185.0961,229.0859,246.1125,288.123
0.07807807807807808,0.1841841841841842,0.035035035035035036,0.06506506506506507,1.0,0.06306306306306306
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Orbitrap
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MassSpecGymID0000006
69.0343,91.0542,110.06,111.0441,112.0393,120.0808,125.0233,126.055,127.039,131.0491,140.0342,141.0699,153.0699,154.0499,155.0577,168.0808,169.0648,170.0726,185.0961,200.107
0.18066558,0.47400827,0.03917105,0.05169455,0.03831296,0.07837253,0.87145695,0.03486654,0.09549556000000001,0.04186115,0.18763684000000003,0.03631806,0.11185107999999999,0.04993832,1.0,0.04605732,0.03243932,0.12461511,0.09624268000000001,0.05578042
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Orbitrap
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MassSpecGymID0000007
69.0343,91.0542,125.0233,127.039,153.0699,154.0499,155.0577,170.0726,185.0961,200.107,229.0859,246.1125
0.03522223,0.31585743,1.0,0.03927062,0.04207912999999999,0.0878418,0.70931231,0.060681979999999996,0.31393472,0.07337139,0.08194442,0.12723594
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MassSpecGymID0000008
91.0542,125.0233,154.0499,155.0577,185.0961,200.107,229.0859,246.1125
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Orbitrap
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MassSpecGymID0000009
91.0542,125.0233,155.0577,185.0961,229.0859,246.1125
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C16H17NO4
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MassSpecGymID0000010
91.0542,125.0233,185.0961,229.0859,246.1125,288.123
0.07992674,0.18591118,0.03666971,0.06668004,1.0,0.06455888
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C16H17NO4
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Orbitrap
10
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MassSpecGymID0000011
112.041054,120.081718,125.023605,126.056831,127.040054,140.034271,141.071884,142.081238,152.063065,153.015808,153.07019,154.051117,155.058426,156.060898,167.077972,168.078629,170.073517,185.0979,189.059235,200.109955,213.061157,217.05011,229.086685,245.046387,246.113068,287.053741
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QTOF
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MassSpecGymID0000012
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MassSpecGymID0000013
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MassSpecGymID0000014
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MassSpecGymID0000015
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MassSpecGymID0000016
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MassSpecGymID0000017
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MassSpecGymID0000018
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MassSpecGymID0000019
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MassSpecGymID0000020
283.133,301.1433,319.1541
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MassSpecGymID0000021
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0.16316316316316315,0.3863863863863864,0.6106106106106106,0.9769769769769769,1.0
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MassSpecGymID0000022
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0.3713713713713714,0.4724724724724725,0.3923923923923924,0.984984984984985,0.3763763763763764,0.6156156156156156,0.33933933933933935,0.7057057057057057,1.0,0.5355355355355356
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MassSpecGymID0000023
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MassSpecGymID0000026
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MassSpecGymID0000027
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MassSpecGymID0000032
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MassSpecGymID0000033
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MassSpecGymID0000035
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MassSpecGymID0000036
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MassSpecGymID0000037
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MassSpecGymID0000038
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MassSpecGymID0000039
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MassSpecGymID0000040
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MassSpecGymID0000041
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MassSpecGymID0000043
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MassSpecGymID0000044
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MassSpecGymID0000045
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MassSpecGymID0000110
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MassSpecGymID0000111
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XGCUCFKWVIWWNW
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MassSpecGymID0000112
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XGCUCFKWVIWWNW
C17H22O8
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[M+Na]+
Orbitrap
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train
false
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MassSpecGym provides a dataset and benchmark for the discovery and identification of new molecules from MS/MS spectra. The provided challenges abstract the process of scientific discovery of new molecules from biological and environmental samples into well-defined machine learning problems.

Please refer to the MassSpecGym GitHub page and the paper for details.

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