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Predicted retention time data for small molecule metabolites found in human biological samples and sourced from the Human Metabolome Database (HMDB)
| Chromatographic Method Name | CM Condition Description | Released on | Download Link | File Size | |||
|---|---|---|---|---|---|---|---|
| AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 35.1 MB | |||
| Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 35.6 MB | |||
| Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 35.4 MB | |||
| Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 35.3 MB | |||
| Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 35.3 MB | |||
| RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 35.4 MB | |||
| Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 35.5 MB | |||
| 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 | CM Database | 2023-12-01 | Download | 35.5 MB | |||
| HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | CM Database | 2023-12-01 | Download | 35.0 MB | |||
| UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 35.5 MB | |||
| BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 35.5 MB | |||
| UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 35.5 MB | |||
| SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 35.5 MB | |||
| RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 35.4 MB | |||
| MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | CM Database | 2023-12-01 | Download | 35.0 MB | |||
| KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | CM Database | 2023-12-01 | Download | 35.5 MB | |||
| Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water | CM Database | 2023-12-01 | Download | 35.0 MB | |||
All compounds from the HMDB in SMILES format
| Data Set | Released on | Download Link | File Size |
|---|---|---|---|
| HMDB Dataset (CSV) | 2022-05-01 | Download | 51.5 MB |
Predicted retention time data for natural compounds, typically derived from biological sources like plants, fungi, bacteria, and marine organisms and sourced from the Natural Products Magnetic Resonance Database (NP-MRD)
| Chromatographic Method Name | CM Condition Description | Released on | Download Link | File Size | |||
|---|---|---|---|---|---|---|---|
| AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 32.1 MB | |||
| Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 33.6 MB | |||
| Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 32.4 MB | |||
| Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 33.5 MB | |||
| Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 32.2 MB | |||
| RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 32.4 MB | |||
| Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 32.5 MB | |||
| 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 | CM Database | 2023-12-01 | Download | 33.5 MB | |||
| HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | CM Database | 2023-12-01 | Download | 32.0 MB | |||
| UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 32.4 MB | |||
| BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 32.5 MB | |||
| UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 32.5 MB | |||
| SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 32.5 MB | |||
| RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 32.8 MB | |||
| MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | CM Database | 2023-12-01 | Download | 32.0 MB | |||
| KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | CM Database | 2023-12-01 | Download | 32.5 MB | |||
| Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water | CM Database | 2023-12-01 | Download | 32.0 MB | |||
All compounds from the NP-MRD in SMILES format
| Data Set | Released on | Download Link | File Size |
|---|---|---|---|
| NP-MRD Dataset (CSV) | 2022-05-01 | Download | 27.2 MB |
Predicted retention time data for a wide range of compounds found in foods and sourced from the FooDB
| Chromatographic Method Name | CM Condition Description | Released on | Download Link | File Size | |||
|---|---|---|---|---|---|---|---|
| AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 12.1 MB | |||
| Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 13.6 MB | |||
| Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 12.4 MB | |||
| Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 13.5 MB | |||
| Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 12.2 MB | |||
| RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 12.4 MB | |||
| Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 12.5 MB | |||
| 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 | CM Database | 2023-12-01 | Download | 13.5 MB | |||
| HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | CM Database | 2023-12-01 | Download | 12.0 MB | |||
| UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 12.4 MB | |||
| BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 12.5 MB | |||
| UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 12.5 MB | |||
| SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 12.5 MB | |||
| RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | CM Database | 2023-12-01 | Download | 12.8 MB | |||
| MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | CM Database | 2023-12-01 | Download | 12.0 MB | |||
| KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | CM Database | 2023-12-01 | Download | 12.5 MB | |||
| Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water | CM Database | 2023-12-01 | Download | 12.0 MB | |||
All compounds from the FOODB in SMILES format
| Data Set | Released on | Download Link | File Size |
|---|---|---|---|
| FooDB Dataset (CSV) | 2024-12-01 | Download | 10.7 MB |