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InChI to SMILES Convertor
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Deposit data for a chromatographic method
Please make sure you have a .csv file containing SMILES structures and measured RTs. Click here for an example file.
(Click here)
If you have InChI structures, click here to use our InChI to SMILES converter.
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Please enter your chromatographic method data:
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Molecular Structure Notation:
Not Selected
SMILES
InChI (please use convertor)
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Retention Time Unit:
Not Selected
Seconds
Minutes
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Column Type:
Not Selected
HILIC column
Reverse phase column
Normal phase column
Ion exchange column
Size exclusion column
Chiral column
Affinity column
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Chromatographic Method Name:
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Column:
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Eluent:
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Eluent Additives:
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Eluent pH:
Reference:
Meta Data:
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Enter a .csv file of the SMILES structures and retention times in seconds:
Structures & RT data:
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Or deposit data for an existing chromatographic method
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Chromatographic Method:
Wishart Lab C18
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)
UniToyama_AtlantiD = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid
Mceachran HPLC #1 = RP Waters ACQUITY UPLC HSS T3 C18 with pH6.5 and Water:MeOH and 0.1% Formic Acid
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate
Cao_HILIC = Merck SeQuant ZIC-pHILIC column with ACN:Water and FA:ammonium formate
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water
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Upload a .csv file of the molecule structures and their retention time in seconds:
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