Prediction of retention times for a large set of pesticides or toxicants based on support vector machine and the heuristic method

Quantitative structure–retention relationship (QSRR) studies were performed for predicting the retention times (RTs) of 110 kinds of pesticides or toxicants. Chemical descriptors were calculated from the molecular structure of the compounds alone. The QSRR models were built using the heuristic metho...

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