Researchers predict when molecules will leave a lab column, but the method still needs calibration data
A Nature Methods paper published October 1 introduces a method called 2-step. It predicts when small molecules will leave a reversed-phase chromatography column. First, the method predicts the order in which the molecules will emerge. It then uses known reference compounds to turn that order into times.
Verified 12:56 AM PDT · 2 original sources
The researchers trained and evaluated the models on 171 curated datasets. They excluded the test conditions from the training data, and the method does not need training on the target system.
The method still needs high-confidence compound annotations from the target run to calibrate its predictions. The paper recommends about 30 anchors. The results may help researchers identify molecules, but they do not provide evidence of a new medicine or clinical benefit.
Tests in other laboratories could show whether the method stays reliable with different equipment, samples and operating conditions.
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