The RIpred (Gas Chromatography Kovats' Retention Index predictor) is a freely available cloud-based, user-friendly predictor. The RIpred predicts the Kovats' Retention Index (RI) of compounds in three stationary phases namely, Standard Non Polar (Std. NP), Semi Standard Non Polar (Semi-Std. NP) and Standard Polar (Std. Polar). The RIpred accepts chemical structures (e.g. SMILES) of compounds to make prediction. In addition to the prediction of Kovat's RI values in the non-derivatized form, RIpred also generates any possible form of Tri-Methyl Silyl (TMS) and Tert Butyl Di-Methyl Silyl (TBDMS) derivatives and predicts their Kovats' RI value in all the three stationary phases. The RIpred has an intuitive user interface for query, retrieval, search, and analysis. Chemical structures (e.g. SMILES) of target compounds are either uploaded by a file upload mechanism or drawn by the user using online chemical visualization tool. The RIpred also allows the user to select derivatization tehcniques (No derivatization, TMS Derivatization and TBDMS derivatization). All the retrieved results are associated with unique identifiers and displayed in the form of a table.
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Anjum A, Liigand J, Milford R, Gautam V, Wishart DS. Accurate prediction of isothermal gas chromatographic Kováts retention indices. J Chromatogr A. 2023 Jun;1705:464176. 37413909