ACD/LC Simulator
versus Experiment
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The following examples demonstrate the performance of ACD/LC Simulator without prior training. Draw a set of structures and push a button to obtain the predicted HPLC chromatogram. In most cases such a simulation is sufficient for predicting the compound elution.
The accuracy of ACD/LC Simulator can be drastically improved through training by providing the retention times of several compounds before the simulation. ACD/LC Simulator accurately predicts not only the relative order of elution but also the retention times for structurally similar compounds.
All of the simulations below were performed at the pH specified for the experimental conditions; otherwise it was assumed to be 7.0.
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Column:
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BetaBasic 18, 5mm, 150x4.6mm |
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Eluent:
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0.01M Hexadecyl Trimethylammonium Bromide
in
25% MeOH / 37.5% H2O / 37.5% THF |
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Flow:
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1.0 mL/min |
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Temp:
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40°C |
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Detector:
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UV @ 325μm |
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Sample:
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1) 2-Phenylbenzimidazole - Sulfonic Acid (EUSOLEX 232); 2) Benzophenone - 3 (EUSOLEX
4360); 3) Butyl Methoxydibenzoylmethane (PARSOL 1789); 4) Octyl Methoxycinnamate (PARSOL MCX); 5) Octyl Salicylate
(ESCALOL 587). |
Experimental:
Calculated:
Note: The chromatogram was simulated at pH 7.0 (this condition was not specified in the experimental report).
TOP
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Column:
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BetaBasic 8, 5μm, 150x4.6mm |
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Eluent:
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20% ACN / 80% 0.05M Potassium Phosphate |
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Flow:
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1.25 mL/min |
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pH
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7.0 |
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Temp:
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40°C |
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Detector:
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UV @ 254μm |
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Sample:
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1) Uracil 2) Pyridine 3) Phenol. |
Experimental:
Calculated:
TOP
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Column:
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BetaBasic 18, 5μm, 150x4.6mm |
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Eluent:
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65% MeOH / 35% 0.05M Potassium Phosphate |
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Flow:
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1.0 mL/min |
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pH
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7.0 |
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Detector:
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UV @ 254μm |
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Sample:
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1) Propranolol 2) Amitriptyline. |
Experimental:
Calculated:
TOP
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Column:
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AQUASIL C18, 5μm, 150x4.6mm |
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Eluent:
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98% 0.1M KH2PO4 with H3PO4 / 2% ACN |
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Flow:
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1.0 mL/min |
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pH
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3.0 |
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Detector:
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UV @ 210μm |
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Sample:
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1) Epinephrine 2) L-DOPA 3) DL-Tyrosine 4) Vanillyl mandelic acid. |
Experimental:
Calculated:
TOP
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Column:
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AQUASIL C18, 5μm, 150x4.6mm |
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Eluent:
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0.1M KH2PO4 with KOH |
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Flow:
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1.0 mL/min |
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pH
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6.0 |
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Detector:
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UV @ 260μm |
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Sample:
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1) 5'-ATP 2) 5'-ADP 3) 5'-AMP. |
Experimental:
Calculated:
TOP
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Column:
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AQUASIL C18, 5μm, 150x4.6mm |
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Eluent:
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60% CAN / 40% H2O |
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Flow:
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1.25 mL/min |
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Detector:
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UV @ 254μm |
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Sample:
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1) Theophylline 2) p-Nitroaniline 3) Methyl Benzoate 4) Phenetole 5) o-Xylene. |
Experimental:
Calculated:
Note: The chromatogram was simulated at pH 7.0 (this condition was not specified in the experimental report).
TOP
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Column:
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BetaBasic 8, 5μm, 150x4.6mm |
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Eluent:
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75% ACN / 25% H2O |
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Flow:
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1.25 mL/min |
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Detector:
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UV @ 254μm |
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Sample:
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1) Uracil 2) Benzene 3) C2 substituted benzene 4) C3 substituted benzene 5) C4
substituted benzene 6) C6 substituted benzene 7) C7 substituted benzene. |
Experimental:
Calculated:
Note: The chromatogram was simulated at pH 7.0 (this condition was not specified in the experimental report).
TOP
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Column:
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150x4.6mm (Waters Spherisorb ODS1 or Capital Spherisil ODS1) |
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Eluent:
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40% ACN / 60% H2O (20 mM Phosphate) |
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pH:
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2.5 |
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Sample:
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1) Uracil 2) Phenol 3) Cresol 4) 3,5-Xylenol 5) 2,5-Xylenol. |
Experimental:
Calculated:
Note: The chromatogram was simulated at pH 7.0 (this condition was not specified in the experimental report).
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