Comparison of peptide retention prediction algorithm in reversed-phase chromatography. Comment on "Predictive chromatography of peptides and proteins as a complementary tool for proteomics", by I. A. Tarasova, C. D. Masselon, A. V. Gorshkov and M. V. Gorshkov, Analyst, 2016, 141, 4816.

In a recent mini-review, Tarasova et al. (Analyst, 2016, 141, 4816) compared several peptide retention prediction models for reversed-phase HPLC developed for applied proteomics. The mechanism of peptide retention in RP-HPLC is very complex. Peptide separation selectivity is affected by multiple parameters of a separation system. Consequently, proper comparison of the models requires a detailed knowledge (to provide the best match) of separation conditions used to acquire both optimization and test datasets. Sequence-specific retention calculator - a benchmark tool in this field - consistently provides 0.96-0.965 R2 -value correlations between experimental and predicted retention values, when applied correctly to extremely complex mixtures of peptides.