retentionprediction

retentionprediction predicts cross-instrument liquid chromatography (LC) retention times using isocratic retention data to enable accurate projection of gradient retention times across diverse HPLC platforms.

Key Features:

• Isocratic Data Foundation: Uses isocratic retention data as the baseline for predicting retention under gradient conditions across HPLC systems.
• Gradient and Flow Rate Profile Back-Calculation: Back-calculates effective gradient and flow-rate profiles by analyzing measured gradient retention times of standard solutes spiked into samples alongside known isocratic retention versus eluent composition relationships.
• High Accuracy in Projections: Produces retention-time projections with precision as good as 0.23% of the gradient time and correlation coefficients (R²) up to 0.99996.
• Enhanced Compound Identification: Corrects instrument-related retention variations to improve compound identification, e.g., enabling a quadrupole MS to identify 38-fold more compounds and an FTICR-MS to nearly double identifications from a simulated mixture of 7307 substances.

Scientific Applications:

• Metabolomics: Improves metabolite profiling by providing accurate retention-time projections and instrument-specific retention corrections for LC-MS analyses.
• High-throughput compound identification: Increases identification rates in complex mixtures analyzed across different gradients, flow rates, and HPLC instruments, benefiting quadrupole MS and FTICR-MS workflows.

Methodology:

Uses isocratic retention data and back-calculates effective gradient and flow-rate profiles from measured gradient retention times of spiked standard solutes combined with known isocratic retention versus eluent composition relationships.