Datasets:
roman-bushuiev
/
MassSpecGym

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identifier
string
mzs
string
intensities
string
smiles
string
inchikey
string
formula
string
precursor_formula
string
parent_mass
float64
precursor_mz
float64
adduct
string
instrument_type
string
collision_energy
float64
fold
string
simulation_challenge
bool
MassSpecGymID0000001
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C16H17NO4
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Orbitrap
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MassSpecGymID0000002
91.0542,125.0233,155.0577,185.0961,229.0859,246.1125
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Orbitrap
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MassSpecGymID0000003
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Orbitrap
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MassSpecGymID0000004
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MassSpecGymID0000005
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MassSpecGymID0000006
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MassSpecGymID0000007
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MassSpecGymID0000008
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MassSpecGymID0000009
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MassSpecGymID0000010
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C16H17NO4
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Orbitrap
10
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MassSpecGymID0000011
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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
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MassSpecGymID0000021
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MassSpecGymID0000022
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MassSpecGymID0000023
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MassSpecGymID0000026
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XGCUCFKWVIWWNW
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Orbitrap
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MassSpecGymID0000110
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XGCUCFKWVIWWNW
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Orbitrap
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MassSpecGymID0000111
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XGCUCFKWVIWWNW
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train
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MassSpecGymID0000112
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XGCUCFKWVIWWNW
C17H22O8
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[M+Na]+
Orbitrap
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train
false
End of preview.