Prediction of gas chromatographic retention indices of organophosphorus compounds by holographic QSRR

A new molecular structure representation, molecular hologram, is employed to investigate the quantitative relationship between gas chromatographic retention indices and molecular structures for 41 methylesterified organophosphorus compounds (OPs). The quantitative structure-retention relationship (QSRR) model has been constructed for GC-RI of the selected OPs through partial least squares regression, which shows high statistical quality and predictive value with non-cross validation correlation coefficient ...