Shape-Based Peak Identity Confirmation in Liquid Chromatography
Shape-Based Peak Identity Confirmation in Liquid Chromatography
复制标题
液相色谱中基于形状的峰同一性确认
DOI：
10.1021/acs.analchem.0c04432
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发表时间：
2021
影响因子：
7.4
通讯作者：
Srinivasan, Kannan
中科院分区：
文献类型：
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作者：
Kadjo, Akinde F.;Dasgupta, Purnendu K.;Srinivasan, Kannan
色谱法用于分离混合物中的分析物。在没有提供分析物特异性信息的检测器的情况下，通常通过将未知物的保留时间与标准品的保留时间进行比较，使用保留时间来识别分析物。这是最简单的识别例程，但它仍然是使用最广泛的。挑战在于分析物的保留时间可以而且确实会发生变化。仅仅依靠保留时间来进行识别是不明智的。保留时间受总样品浓度、目标峰附近组分的洗脱、色谱柱老化等因素的影响，使基于时间窗的识别变得复杂。我们提出了基于色谱峰形状的数值比较的相同性阈值（ST），以进行识别确认。通过与标准形状库进行比较，我们证明了基于形状的识别确认或缺乏未确认的峰。在我们研究的许多案例中，形状库中只有一种分析物符合假定的身份。 ST 可以基于回归分析中常用的确定系数 r2，或者基于比较整个可用高度范围内峰宽度的“宽度不匹配指数”。
Chromatography is used to separate analytes in a mixture. In the absence of a detector providing analyte-specific information, the retention time is used to identify the analyte, typically by comparing the retention time of the unknown with that of a standard. This is the simplest of identification routines, but it remains the most widely used. The challenge is that analyte retention times can and do shift; sole reliance on retention time for identification is not prudent. Retention time is influenced by the total sample concentration, elution of components near the peak of interest, aging of a column, and so on, complicating time window-based identification. We propose a sameness threshold (ST) that is based on numerical comparison of shapes of chromatographic peaks for identification confirmation. We demonstrate shape-based identification confirmation or lack thereof of an unconfirmed peak by comparison with a shape library of standards. In numerous cases we look at, only one analyte in the shape library fits the putative identity. ST can be based onr2, the commonly used coefficient of determination used in regression analysis, or on an “index of width mismatch” that compares the widths of the peaks throughout the available height range.