Extremely Accurate HPLC Retention Prediction Across Gradients, Flow Rates, and HPLC Instruments by 'Back-Calculation' of Gradient and Flow Rate Profiles

摘要

The retention projection system described here: 1. Enables retention projections of unprecedented accuracy (to 0.23percent of the gradient time): (1) Accounts for virtually all instrument-dependent factors controlling retention. (2) Could drastically improve metabolite identification by LC-MS. (3) Is accurate enough to be useful for computer-based method optimization. 2. Is very easy-to-use. 3. Allows considerable freedom to change experimental conditions without sacrificing accuracy: (1) Is accurate with different HPLC instruments. (2) Is accurate with different gradients. (3) Is accurate with different flow rates. (4) Is accurate with chemically diverse solutes. In future work, we will determine the best stationary phases on which to build a retention database of metabolites, explore methods to account for stationary phase selectivity drift, and build a retention database of metabolites.