Abstract A program to simulate fatty acid peak profiles on a gas chromatograph coupled with a 100-m CP-Sil 88 column has been developed. The concept of a quantitative structure-retention relationship (QSRR) with a Gibbs energy additivity approach and Gaussian function was used to create the program, which can be performed on Excel spreadsheets. The present method is applicable for optimizing multi-step temperature-programmed gas chromatography (GC) for determination of fatty acid profiles in samples. Strong correlation coefficients were obtained between experimental and simulated retention times (tR), with R2 = 0.9981. Based on simulation results, the AOAC2012.13 GC condition was recommended for the trans fat analysis. The proposed method was applied to analyze fatty acid compositions in 12 samples of trans fat alternatives, including shortenings, margarines, butter blends and non-dairy creamers, sold commercially in Thailand. The major trans fatty acid (TFA) isomer found after fractionation on Ag-Ion SPE was C18:1t11 (trans-vaccenic acid). The samples contained 0.0–6.3 g TFA/100 g fat, which is similar to the level found in nature. Contents of TFA in the samples determined by GC after fractionation on Ag-Ion SPE were comparable to those obtained by Fourier transform infrared analysis.

中文翻译：

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在 100 米 CP-Sil 88 色谱柱上模拟脂肪酸峰轮廓并在泰国分析商业反式脂肪替代品中的应用

摘要 已开发出一种在气相色谱仪上模拟脂肪酸峰分布的程序，该色谱仪与 100 米 CP-Sil 88 色谱柱相连。使用吉布斯能量可加法和高斯函数的定量结构保持关系 (QSRR) 概念来创建程序，该程序可以在 Excel 电子表格上执行。本方法适用于优化用于测定样品中脂肪酸谱的多步程序升温气相色谱 (GC)。在实验和模拟保留时间 (tR) 之间获得了很强的相关系数，R2 = 0.9981。根据模拟结果，推荐使用 AOAC2012.13 GC 条件进行反式脂肪分析。所提出的方法用于分析 12 个反式脂肪替代品样品中的脂肪酸组成，包括起酥油、人造黄油、黄油混合物和非乳制奶精，在泰国商业销售。在 Ag-Ion SPE 上分离后发现的主要反式脂肪酸 (TFA) 异构体是 C18:1t11（反式异油酸）。样品含有 0.0-6.3 克 TFA/100 克脂肪，与自然界中发现的水平相似。在 Ag-Ion SPE 上分馏后，通过 GC 测定的样品中 TFA 的含量与通过傅里叶变换红外分析获得的含量相当。