Zushi Yasuyuki, Gros Jonas, Tao Qingping, Reichenbach Stephen E, Hashimoto Shunji, Arey J Samuel
Research Institute of Science for Safety and Sustainability (RISS), National Institute of Advanced Industrial Science and Technology (AIST), 16-1 Onogawa, Tsukuba, Ibaraki 305-8569, Japan; Center for Environmental Measurement and Analysis, National Institute for Environmental Studies (NIES), 16-2 Onogawa, Tsukuba, Ibaraki, 305-8506, Japan.
Environmental Chemistry Modeling Laboratory, GR C2 544, Ecole Polytechnique Federale de Lausanne (EPFL), Station 2, CH-1015 Lausanne, Switzerland; Zachry Department of Civil Engineering, Texas A&M University, College Station, TX 77843, USA.
J Chromatogr A. 2017 Jul 28;1508:121-129. doi: 10.1016/j.chroma.2017.05.065. Epub 2017 Jun 1.
A pixel-by-pixel method for correcting retention time (RT) shifts in whole chromatograms from comprehensive two-dimensional gas chromatography coupled to high-resolution time-of-flight mass spectrometry (GC×GC-HRTOFMS) is introduced. A previously developed robust algorithm for correcting RT shifts was extended to high-resolution mass-spectral data. The performance of the new method in terms of decreasing RT shifts and peak volume changes was tested on GC×GC-HRTOFMS data. The RT shift correction algorithm, using linear interpolation for the 1st dimension and Sibson natural neighbor interpolation for the 2nd dimension, performed well for systematically shifted data acquired using two different temperature programs in terms of decreasing RT differences and alterations to the peak volumes and mass spectra. A modified RT shift correction algorithm, using Sibson natural neighbor for both dimensions, performed better for RT shifts caused by column damage, for which the original interpolation method did not appropriately correct RT shifts. Although further investigation would be required for more types of severe shifts, this study shows that the developed method is useful for correcting RT shifts with GC×GC-HRTOFMS.
介绍了一种用于校正全二维气相色谱-高分辨率飞行时间质谱联用仪（GC×GC-HRTOFMS）得到的全色谱图中保留时间（RT）偏移的逐像素方法。一种先前开发的用于校正RT偏移的稳健算法被扩展到高分辨率质谱数据。在GC×GC-HRTOFMS数据上测试了新方法在减少RT偏移和峰体积变化方面的性能。RT偏移校正算法在第一维使用线性插值、在第二维使用 Sibson 自然邻域插值，对于使用两种不同温度程序获取的系统偏移数据，在减少RT差异以及峰体积和质谱改变方面表现良好。一种在两个维度都使用 Sibson 自然邻域插值的改进RT偏移校正算法，对于由柱损伤引起的RT偏移表现更好，对于这种情况原始插值方法不能适当地校正RT偏移。尽管对于更多类型的严重偏移还需要进一步研究，但本研究表明所开发的方法对于用GC×GC-HRTOFMS校正RT偏移是有用的。
