Mjøs Svein A
Norwegian Institute of Fisheries and Aquaculture Research, Department SFF, Kjerreidviken 16, N-5141 Fyllingsdalen, Bergen, Norway.
J Chromatogr A. 2006 Jul 28;1122(1-2):249-54. doi: 10.1016/j.chroma.2006.04.067. Epub 2006 May 15.
A recently introduced two-dimensional fatty acid retention index system (2D-FARI) was used as basis for prediction of equivalent chain lengths (ECL) of fatty acid methyl esters (FAME) on a BPX-70 stationary phase. Models for the relationship between 2D-FARI data and ECL values of a calibration sample with 30 common fatty acids were established by a simple multivariate regression. The models were thereafter applied on 2D-FARI data for other FAMEs and used to predict the ECLs for these compounds. The 2D-FARI values for the fatty acids in the calibration sample are given by definition. Thus, the only information necessary to calculate the ECL value for a compound run under identical conditions as the calibration sample is the 2D-FARI values for the compound, which can be acquired from literature data. The method was validated with test sets analysed with different temperature and flow programs. ECLs of various marine FAME and trans isomers of Eicosapentaenoic and Docosahexaenoic acid were predicted with root mean squared error of prediction from 0.002 to 0.012 ECL units.
最近引入的二维脂肪酸保留指数系统（2D-FARI）被用作预测脂肪酸甲酯（FAME）在BPX-70固定相上的等效链长（ECL）的基础。通过简单的多元回归建立了校准样品中30种常见脂肪酸的二维脂肪酸保留指数（2D-FARI）数据与等效链长（ECL）值之间关系的模型。此后，将这些模型应用于其他脂肪酸甲酯的二维脂肪酸保留指数（2D-FARI）数据，并用于预测这些化合物的等效链长（ECL）。校准样品中脂肪酸的二维脂肪酸保留指数（2D-FARI）值是根据定义给出的。因此，要计算在与校准样品相同条件下运行的化合物的等效链长（ECL）值，唯一需要的信息就是该化合物的二维脂肪酸保留指数（2D-FARI）值，这可以从文献数据中获取。该方法通过使用不同温度和流量程序分析的测试集进行了验证。预测了各种海洋脂肪酸甲酯以及二十碳五烯酸和二十二碳六烯酸的反式异构体的等效链长（ECL），预测的均方根误差为0.002至0.012个等效链长单位。
