Peak pattern variations related to comprehensive two-dimensional gas chromatography acquisition
Peak pattern variations related to comprehensive two-dimensional gas chromatography acquisition
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DOI：
10.1016/j.chroma.2005.06.033
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发表时间：
2005-09-09
影响因子：
4.1
通讯作者：
Ledford, EB
中科院分区：
文献类型：
--
作者：
Ni, MT;Reichenbach, SE;Ledford, EB
在综合二维气相色谱（GC x GC）生成的数据中识别感兴趣的化合物峰是一项关键的分析任务。手动识别化合物既繁琐又耗时。另一种选择是使用模式匹配。模式匹配通过将先前观察到的具有已知峰的模式与新观察到的具有未知峰的模式相匹配来识别化合物。模式匹配的根本困难来自于数据采集条件的差异所引起的峰值模式失真。本文研究了与不同烤箱温度、斜坡速率和入口气体压力相关的峰型变化，并评估了两种类型的仿射变换来匹配峰型。实验结果表明，在实验范围内，温度斜坡率的变化产生非线性模式变化，气体压力的变化产生近似线性模式变化。结果表明，仿射变换可以在很大程度上消除模式变化，可用于模式匹配和保留时间归一化等应用。(c) 2005 Elsevier B.V.版权所有
Identifying compounds of interest for peaks in data generated by comprehensive two-dimensional gas chromatography (GC x GC) is a critical analytical task. Manually identifying compounds is tedious and time-consuming. An alternative is to use pattern matching. Pattern matching identifies compounds by matching previously observed patterns with known peaks to newly observed patterns with unidentified peaks. The fundamental difficulty of pattern matching comes from peak pattern distortions that are caused by differences in data acquisition conditions. This paper investigates peak pattern variations related to varying oven temperature ramp rate and inlet gas pressure and evaluates two types of affine transformations for matching peak patterns. The experimental results suggest that, over the experimental ranges, the changes in temperature ramp rate generate non-linear pattern variations and changes in gas pressure generate nearly linear pattern variations. The results indicate the affine transformations can largely remove the pattern variations and can be used for applications such as pattern matching and normalizing retention times to retention indices. (c) 2005 Elsevier B.V. All rights reserved.