Stein Stephen E, Babushok Valeri I, Brown Robert L, Linstrom Peter J
Physical and Chemical Properties Division, National Institute of Standards and Technology, 100 Bureau Drive, Gaithersburg, Maryland 20899-8380, USA.
J Chem Inf Model. 2007 May-Jun;47(3):975-80. doi: 10.1021/ci600548y. Epub 2007 Mar 17.
We have constructed a group contribution method for estimating Kováts retention indices by using observed data from a set of diverse organic compounds. Our database contains observed retention indices for over 35,000 different molecules. These were measured on capillary or packed columns with polar and nonpolar (or slightly polar) stationary phases under isothermal or nonisothermal conditions. We neglected any dependence of index values on these factors by averaging observations. Using 84 groups, we determined two sets of increment values, one for nonpolar and the other for polar column data. For nonpolar column data, the median absolute prediction error was 46 (3.2%). For data on polar columns, the median absolute error was 65 (3.9%). While accuracy is insufficient for identification based solely on retention, it is suitable for the rejection of certain classes of false identifications made by gas chromatography/mass spectrometry.
我们利用一组不同有机化合物的观测数据构建了一种基团贡献法来估算科瓦茨保留指数。我们的数据库包含超过35000种不同分子的观测保留指数。这些数据是在等温或非等温条件下，在具有极性和非极性（或弱极性）固定相的毛细管柱或填充柱上测量得到的。我们通过对观测值进行平均，忽略了指数值对这些因素的任何依赖性。我们使用84个基团，确定了两组增量值，一组用于非极性柱数据，另一组用于极性柱数据。对于非极性柱数据，中位数绝对预测误差为46（3.2%）。对于极性柱数据，中位数绝对误差为65（3.9%）。虽然仅基于保留进行鉴定时准确性不足，但它适用于排除气相色谱/质谱法做出的某些类别的错误鉴定。
