retentionprediction.org - A new, easy, and extremely accurate way to predict HPLC retention
retentionprediction.org is a new website that is home to the Retention Predictor - a piece of open-source software that enables retention predictions of unprecedented accuracy (e.g. ±2.8 s in a 20 min gradient).
Retention Predictor takes a new angle on retention prediction. First, you spike your sample with a set of approximately 15 "instrument calibration solutes". Then you run your sample with whatever gradient program, flow rate, and HPLC instrument you want and report the retention times of the instrument calibration solutes to Retention Predictor. It then back-calculates what the effective gradient and flow rate profiles must have been to give those retention times. With those back-calculated profiles, Retention Predictor can calculate retention of other compounds with extremely high accuracy. That's because the back-calculation methodology enables you to very precisely and easily account for all the imperfections of your HPLC instrument that would otherwise cause considerable error in retention predictions.
At the moment, it's more of a demonstration than a useful tool because isocratic retention database only holds measurements for 35 compounds, but check back in the coming months when the database is expanded.
HPLC Performance Optimization Calculators
Dwight Stoll, a collaborator on this project and faculty member in the Chemistry department at Gustavus Adolphus College (St. Peter, MN) has developed two web-based HPLC optimization calculators based on a recent Analytical Chemistry article. See them here.