Retention Time Trajectory Matching for Peak Identification in Chromatographic Analysis.
Retention Time Trajectory Matching for Peak Identification in Chromatographic Analysis.
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DOI：
10.3390/s23136029
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发表时间：
2023-06-29
期刊：
影响因子：
--
通讯作者：
Fan X
中科院分区：
文献类型：
--
作者：
Zang W;Sharma R;Li MW;Fan X
在色谱测量中，由于温度上升速率和载气流速等物理因素的波动而引起的保留时间漂移是普遍存在的。在任何后续分析之前，跨不同色谱的适当峰匹配和鉴定是至关重要的，但不使用质谱分析是具有挑战性的。这项工作的目的是描述和验证一种称为保留时间轨迹（RTT）匹配的峰匹配和鉴定方法，该方法可用于无质谱的靶向分析。该方法使用色谱保留时间作为唯一输入，并识别与预定义的目标化合物集的任何子集相关的峰。RTT是由色谱峰的保留时间唯一形成的二维（2D）曲线。从待测样品的色谱图中得到的rtt与预先安装在库中的rtt进行匹配和统计比较。最匹配的一对意味着识别。与大多数现有的峰对准方法不同，它不涉及数学翘曲或变换。基于实验表征的RTT，还开发了一种RTT杂交方法，可以快速生成更多的RTT并扩展库，而无需进行实际耗时的色谱测量，即使对于保留时间漂移严重的色谱也可以成功地进行峰匹配。此外，使用实验获得的气相色谱图进行的3.15 × 105次测试和使用两个公开的水果代谢组学数据集进行的2 × 1012次测试验证了所提出的方法，证明了实时峰/干扰识别。
Retention time drift caused by fluctuations in physical factors such as temperature ramping rate and carrier gas flow rate is ubiquitous in chromatographic measurements. Proper peak matching and identification across different chromatograms is critical prior to any subsequent analysis but is challenging without using mass spectrometry. The purpose of this work was to describe and validate a peak matching and identification method called retention time trajectory (RTT) matching that can be used in targeted analyses free of mass spectrometry. This method uses chromatographic retention times as the only input and identifies peaks associated with any subset of a predefined set of target compounds. An RTT is a two-dimensional (2D) curve formed uniquely by the retention times of the chromatographic peaks. The RTTs obtained from the chromatogram of a sample under test and those pre-installed in a library are matched and statistically compared. The best matched pair implies identification. Unlike most existing peak-alignment methods, no mathematical warping or transformation is involved. Based on the experimentally characterized RTT, an RTT hybridization method was also developed to rapidly generate more RTTs and expand the library without performing actual time-consuming chromatographic measurements, which enables successful peak matching even for chromatograms with severe retention time drifts. Additionally, 3.15 × 105 tests using experimentally obtained gas chromatograms and 2 × 1012 tests using two publicly available fruit metabolomics datasets validated the proposed method, demonstrating real-time peak/interferent identification.
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