Analytical Chemistry Group, Department of Plant and Environmental Science, Faculty of Science, University of Copenhagen, 1871 Frederiksberg C, Denmark.
Analytical Chemistry Group, Department of Plant and Environmental Science, Faculty of Science, University of Copenhagen, 1871 Frederiksberg C, Denmark.
J Chromatogr A. 2022 Nov 8;1683:463548. doi: 10.1016/j.chroma.2022.463548. Epub 2022 Oct 1.
This work builds upon recent developments in the field of second dimensional (2D) retention indices (RI) for use in comprehensive two-dimensional gas chromatography (GC×GC), expanding application to the most commonly used "normal" orthogonality column configuration, where 2D RI are rarely employed. Initially, one dimensional retention indices for 80 wastewater pollutants were determined by GC-MS on a mid-polar ZB-50 column. In order to determine the 2D RIs for peaks detected in wastewater extracts separated by GC×GC -MS, a single injection of a ten-compound standard mix allowed the construction of model-generated isovolatility curves. These curves were used for the determination of 2D RIs of compounds initially identified on the basis of the mass spectral match factor and 1D RIs. Good agreements (average deviation of 1.7%) were observed between the calculated 2D RIs and the measured reference RIs for these compounds. These results show that this approach provides an additional level of confidence for the identification of compounds detected in GC×GC-MS and demonstrates the potential of this approach for improved compound identification in non-targeted analysis.
本工作基于二维保留指数（2D RI）在全二维气相色谱（GC×GC）中的最新进展，将其扩展应用于最常用的“常规”正交柱配置，而二维 RI 在该配置中很少使用。最初，通过 GC-MS 在中极性 ZB-50 柱上对 80 种废水污染物进行了一维保留指数的测定。为了确定通过 GC×GC-MS 分离的废水中提取的峰的 2D RI，只需对十化合物标准混合物进行一次进样，即可构建模型生成的等挥发度曲线。这些曲线用于根据质谱匹配因子和一维 RI 来确定最初基于这些化合物的 2D RI。观察到计算的 2D RI 与这些化合物的实测参考 RI 之间具有良好的一致性（平均偏差为 1.7%）。这些结果表明，该方法为在 GC×GC-MS 中检测到的化合物的鉴定提供了额外的置信度，并证明了该方法在非靶向分析中提高化合物鉴定的潜力。
